lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)Cn2cc3c(n2)CCC(C)C3)cc1
InChIKey: JTTJZVICOZMDME-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.4, ALogP 2.61, HBA 4, HBD 2, PSA 76.02, QED 0.91
Compound (SMILES): CN(CCOc1ccccc1)C(S)=Nc1ccc(OC(F)F)cc1
InChIKey: LXMLOIRSOZXBQO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.41, ALogP 4.22, HBA 3, HBD 1, PSA 34.06, QED 0.46
Compound (SMILES): COc1ccc(C(=S)N2CCOCC2)cc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YMBOIIARBNPBDJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.43, ALogP 2.83, HBA 7, HBD 0, PSA 91.14, QED 0.25
Compound (SMILES): CCN(CCS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1
InChIKey: FUQQYRCZSKTHAY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.87, ALogP 3.67, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): COC(=O)C1(C(C[N+](=O)[O-])c2ccc(C)cc2)C(=O)NCC1c1ccco1
InChIKey: YWSUKQJIAHDNEA-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 372.38, ALogP 2.02, HBA 6, HBD 1, PSA 111.68, QED 0.36
Compound (SMILES): CCn1c(=O)cc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc21
InChIKey: ZCLSSFKAYWXDHY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 425.51, ALogP 2.69, HBA 6, HBD 0, PSA 75.76, QED 0.59
Compound (SMILES): CCN(C(=O)CN1C=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIKey: CWBMVRXEABXYGU-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 343.41, ALogP 2.28, HBA 4, HBD 0, PSA 70.05, QED 0.85
Compound (SMILES): CC(C)OCCCN1CC(=O)N2C(c3cccc([N+](=O)[O-])c3)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIKey: IXEHLVFPWLHLSR-XADRRFQNSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  2167 nM (pChEMBL 5.664000034332275)
Descriptors: MW 476.53, ALogP 3.58, HBA 5, HBD 1, PSA 108.78, QED 0.32
Compound (SMILES): CCCCN(C)CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O
InChIKey: GTCJJGQHMDKDLG-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 538.71, ALogP 3.62, HBA 6, HBD 1, PSA 91.72, QED 0.38
Compound (SMILES): Cc1c(Cl)c(-c2nnc(S)n2-c2ccccc2)nn1C
InChIKey: ZAYCLKKLFNIJAG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 305.79, ALogP 2.92, HBA 6, HBD 1, PSA 48.53, QED 0.74
Compound (SMILES): CCC(C)NC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccco4)CC3)c(F)cc2c1=O
InChIKey: GBUZYMOWHHJSEM-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 468.53, ALogP 3.24, HBA 6, HBD 1, PSA 87.79, QED 0.6
Compound (SMILES): O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1ccc2c(c1)OCCO2
InChIKey: IQPWLJMUWRXBQM-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.42, ALogP 1.92, HBA 6, HBD 2, PSA 74.27, QED 0.86
Compound (SMILES): CCOc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccccc4)c(N)c23)cc1
InChIKey: KYNFEZIJSVZHOA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.49, ALogP 4.63, HBA 7, HBD 2, PSA 115.02, QED 0.46
Compound (SMILES): Cc1oc(-c2cc(Cl)cc(Cl)c2)cc1C(=O)NCCc1ccccc1
InChIKey: SEKJOKMFJROOIY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 374.27, ALogP 5.53, HBA 2, HBD 1, PSA 42.24, QED 0.64
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccc(Cl)cc2)c1C
InChIKey: YMWYDCSKTZGOOU-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 334.8, ALogP 3.39, HBA 3, HBD 2, PSA 71.19, QED 0.82
Compound (SMILES): Nc1nnc(SCc2ccccc2F)n1-c1ccccc1
InChIKey: QZIJGBWHKGXICY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.36, ALogP 3.28, HBA 5, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): CCc1nc(OCc2ccco2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4
InChIKey: OLNQFOYMYUKHET-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.48, ALogP 4.83, HBA 7, HBD 0, PSA 70.27, QED 0.49
Compound (SMILES): CC(=O)N(C)c1nnc(-c2cnccn2)s1
InChIKey: SPOPHZJLWMIUBE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 235.27, ALogP 0.98, HBA 6, HBD 0, PSA 71.87, QED 0.78
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(C(F)(F)F)cc1
InChIKey: NCHNSVPJGRZHAO-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 351.33, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): CCOc1ccc(N(C)C(=O)CCc2nnc3ccc(N4CCOCC4)nn23)cc1
InChIKey: SKCGISLMNCBMCU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.48, ALogP 1.96, HBA 8, HBD 0, PSA 85.09, QED 0.59
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C(S)Nc2cccc(Cl)c2)c(C)c1
InChIKey: NTIYTXBBSMHRRX-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 506.01, ALogP 5.39, HBA 6, HBD 4, PSA 125.73, QED 0.11
Compound (SMILES): COc1ccccc1NC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIKey: KIVKZPHZDSIHBQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.41, ALogP 3.49, HBA 4, HBD 1, PSA 71.78, QED 0.76
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nnc(C(C)N(C)C)n2Cc2ccccc2)cc1OC
InChIKey: AAVPGIRRUONWDD-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 483.64, ALogP 3.42, HBA 8, HBD 1, PSA 81.51, QED 0.4
Compound (SMILES): CN1CCN(Cn2cc(/C=C/C(=O)c3ccccc3)c3ccccc32)CC1
InChIKey: XYFKJAJAPHELHU-VAWYXSNFSA-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 359.47, ALogP 3.74, HBA 4, HBD 0, PSA 28.48, QED 0.51
Compound (SMILES): CCOC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C
InChIKey: NMZGLIKVTUTJIR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 353.42, ALogP 3.07, HBA 6, HBD 0, PSA 58.16, QED 0.68
Compound (SMILES): CCOC(=O)C1CCCN(CCC(=O)Nc2ccc(C)c(C)c2)C1.Cl
InChIKey: HEYMPBDDRKYLMA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 332.44, ALogP 2.91, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1)c1snc2c(O)ncnc12
InChIKey: MIZGXJZEMMDNLK-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 272.29, ALogP 2.04, HBA 6, HBD 2, PSA 88, QED 0.74
Compound (SMILES): O=C1C2C3CC(C(Br)C3Br)C2C(=O)N1c1ccccn1
InChIKey: OYOUDKVZJGPDSU-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 400.07, ALogP 2.36, HBA 3, HBD 0, PSA 50.27, QED 0.54
Compound (SMILES): CCOc1ccccc1CNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCC(C)CC3)ccc21
InChIKey: PEBFNZZWLIIZMQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.61, ALogP 3.78, HBA 5, HBD 1, PSA 80.64, QED 0.54
Compound (SMILES): O=C(C1COc2ccccc2O1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: JBJQCUNAOPLBAK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 388.45, ALogP 1.36, HBA 5, HBD 0, PSA 76.15, QED 0.79
Compound (SMILES): O=[N+]([O-])c1nn(-c2ccccc2)[n+]([O-])c1N1CCN(c2ccccc2F)CC1
InChIKey: LCUFTERIYWZIDO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.37, ALogP 1.88, HBA 7, HBD 0, PSA 94.38, QED 0.3
Compound (SMILES): CC(C)CNC(=O)c1noc2c1CCCC2
InChIKey: YUBHAJOUVSYMHJ-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 565 nM (pChEMBL 6.25)
Descriptors: MW 222.29, ALogP 1.94, HBA 3, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): COc1cc(C(=O)Oc2cccc(C=O)c2)cc(OC)c1OC
InChIKey: QBVCMAGHVHRSSS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.31, ALogP 2.74, HBA 6, HBD 0, PSA 71.06, QED 0.46
Compound (SMILES): COc1ccc2oc(=N)c(C(=O)Nc3ccc(Cl)cc3)cc2c1
InChIKey: PVSGIEHBJXCLEG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 328.76, ALogP 3.83, HBA 4, HBD 2, PSA 75.32, QED 0.77
Compound (SMILES): Nc1n[nH]c(O)c1N=Nc1cccc(Cl)c1
InChIKey: AJECZIHJOITQNZ-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 237.65, ALogP 2.77, HBA 5, HBD 3, PSA 99.65, QED 0.7
Compound (SMILES): CCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O
InChIKey: AYZZPAOMIYSZOC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.45, ALogP 2.85, HBA 5, HBD 3, PSA 100.43, QED 0.49
Compound (SMILES): CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(F)cc2)nc1C
InChIKey: DLYFIJRJVBGQBM-RMKNXTFCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.37, ALogP 3.42, HBA 5, HBD 1, PSA 68.29, QED 0.67
Compound (SMILES): CCCS(=O)(=O)N1CCC(C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: WBBOPZVZERIPRE-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 363.4, ALogP 3.34, HBA 3, HBD 0, PSA 54.45, QED 0.75
Compound (SMILES): O=C(NC1CCCC1)C(c1cccnc1)N(C(=O)c1csnn1)C1CC1
InChIKey: BJTOHTFXXCZTFT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.47, ALogP 2.34, HBA 6, HBD 1, PSA 88.08, QED 0.84
Compound (SMILES): COCCN1Cc2cccc(C(=O)Nc3ccccc3OC)c2C1=O
InChIKey: BQDWLVJOBPZLRD-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. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.38, ALogP 2.55, HBA 4, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): CCC(CC)c1nc2cc(OC)c(OC)cc2c(=O)o1
InChIKey: AHLLMVUBNFPQSS-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 277.32, ALogP 3.11, HBA 5, HBD 0, PSA 61.56, QED 0.84
Compound (SMILES): O=C(O)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1
InChIKey: HRUJGXJWRAYFQA-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 309.37, ALogP 3.84, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): COc1ccc(NC(=O)Cc2ccccc2F)cn1
InChIKey: XOSPXRLQTIAABT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 260.27, ALogP 2.41, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): CC(C)CC(=O)N1CCC(O)(CS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: OAJGRFBBCNNBBH-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 408.35, ALogP 3.17, HBA 4, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): NC(=O)c1ccc[n+](Cc2ccccc2)c1.[I-]
InChIKey: YTLBETDXAXQVCV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 213.26, ALogP 1.12, HBA 1, HBD 1, PSA 46.97, QED 0.76
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C(F)(F)F
InChIKey: OZIDDVOBVRWJQG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.35, ALogP 2.94, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): COc1ccc(CCN2CCCC(CN(C)Cc3cc(Cl)c(O)c(OC)c3)C2)cc1
InChIKey: FFAJGHUXRKCSDT-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 432.99, ALogP 4.45, HBA 5, HBD 1, PSA 45.17, QED 0.63
Compound (SMILES): Cc1cc2c(c(SCC#N)n1)C(=O)OC2
InChIKey: IIMNPPTVUFYDGA-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 220.25, ALogP 1.68, HBA 5, HBD 0, PSA 62.98, QED 0.56
Compound (SMILES): COc1cccc(CNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCC4)cc32)c1
InChIKey: QSYIWEJRESXRAD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.59, ALogP 2.23, HBA 6, HBD 1, PSA 96.02, QED 0.66
Compound (SMILES): O=C1CSC(c2ccccn2)N1c1ccc2ccccc2c1
InChIKey: BHVLGSQNBUMUAS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.39, ALogP 4.01, HBA 3, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): Cc1cc(=O)nc2c3ccccc3n(CC(=O)Nc3ccccc3Br)n12
InChIKey: IRTHZPLOPAGBPE-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 411.26, ALogP 3.36, HBA 5, HBD 1, PSA 68.4, QED 0.56
Compound (SMILES): CCOC(=O)Cn1nnnc1C(C(C)C)N(Cc1cccs1)Cc1cc2cc(C)ccc2nc1O
InChIKey: QMOHXGDBUVALDH-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 494.62, ALogP 4.26, HBA 10, HBD 1, PSA 106.26, QED 0.33
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1
InChIKey: QJBDKSNVJPPLMZ-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 3177.1 nM (pChEMBL 5.5)
Descriptors: MW 406.28, ALogP 3.35, HBA 4, HBD 1, PSA 65.79, QED 0.85
Compound (SMILES): COc1cccc(C(=O)N2N=C(c3ccccn3)CC2(O)C(F)(F)F)c1
InChIKey: VZYUXTBFDKBXIW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.31, ALogP 2.59, HBA 5, HBD 1, PSA 75.02, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1Cl)C(Cl)C(=O)c1ccccc1
InChIKey: NUOZMSCRISOLGL-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 308.16, ALogP 3.77, HBA 2, HBD 1, PSA 46.17, QED 0.53
Compound (SMILES): Oc1nc(Cn2nnc(-c3ccccc3)n2)nc2scc(-c3ccccc3)c12
InChIKey: YRQAHIGGASPYJP-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 386.44, ALogP 3.77, HBA 8, HBD 1, PSA 89.61, QED 0.51
Compound (SMILES): COc1ccc(CCNC(=O)CN(c2ccccc2)S(C)(=O)=O)cc1OC
InChIKey: UBCWITHGUXITND-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.48, ALogP 1.83, HBA 5, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(CC3CC4C=CC3C4)CC2)cc1.O=C(O)C(=O)O
InChIKey: UPSKARHBPLACFI-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 340.47, ALogP 2.73, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccco1)C(=O)c1ccc(Cl)cc1
InChIKey: SEGOWRUWFNZQGT-NDENLUEZSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.8, ALogP 4.84, HBA 5, HBD 0, PSA 81.03, QED 0.43
Compound (SMILES): Cc1cc(O)nc(NN=C(CC(C)C)CC(C)C)n1
InChIKey: QEUZYIOHMKQOBD-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 264.37, ALogP 3.35, HBA 5, HBD 2, PSA 70.4, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: ZCZDNKLEODZUQD-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 355.46, ALogP 2.96, HBA 4, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): CCSc1cc(C)nc2c(-c3ccccc3)c(C)nn12
InChIKey: YLSIOLXFUKXRGZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.4, ALogP 4.13, HBA 4, HBD 0, PSA 30.19, QED 0.53
Compound (SMILES): CC(C)C(c1nnnn1Cc1ccco1)N1CCN(C2CCCC2)CC1.Cl
InChIKey: FPRLCCOPYOMPDF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 358.49, ALogP 2.57, HBA 7, HBD 0, PSA 63.22, QED 0.79
Compound (SMILES): O=C(C[n+]1ccc2c(c1)nnn2-c1ccccc1)c1ccc(Cl)cc1.[Br-]
InChIKey: HDNPUHYRPLUTJM-UHFFFAOYSA-M
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 349.8, ALogP 3.24, HBA 4, HBD 0, PSA 51.66, QED 0.42
Compound (SMILES): CCCCOc1ccc(OC(=O)c2cccnc2)cc1
InChIKey: NFXUTYTVXGFJBX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 271.32, ALogP 3.48, HBA 4, HBD 0, PSA 48.42, QED 0.46
Compound (SMILES): COc1ccc(C(=O)NC2CC3CCCC(C2)N3CC(C)C)cc1
InChIKey: PLZATTPCONYGHF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 330.47, ALogP 3.47, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): Cc1ccc(Nc2nc(C)c3c(n2)CC(C)CC3=O)c(C)c1
InChIKey: BHWZWQFQVIZWMF-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 295.39, ALogP 3.91, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)COc1ccc(Cl)cc1
InChIKey: WXONOGSAHCJQKB-GMMLNUAGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 597.46, ALogP 4.04, HBA 7, HBD 2, PSA 132.55, QED 0.38
Compound (SMILES): N#Cc1cccc(NC(=O)CCC2CCCC2)c1
InChIKey: SSUSYALOZVUREO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 242.32, ALogP 3.47, HBA 2, HBD 1, PSA 52.89, QED 0.88
Compound (SMILES): O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccc(Cl)cn1
InChIKey: NOMKBJPDKQEBCC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.72, ALogP 3.6, HBA 5, HBD 0, PSA 93.41, QED 0.4
Compound (SMILES): CN1CCN(c2nc(C(N)=O)cc(-c3ccccc3)n2)CC1
InChIKey: WOHPGCSQTZHGIB-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 297.36, ALogP 0.99, HBA 5, HBD 1, PSA 75.35, QED 0.91
Compound (SMILES): CC12CCC(=O)N1C(C(=O)N1CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC1)CS2
InChIKey: VAKBEBZLIFAVIC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.46, ALogP 2.72, HBA 6, HBD 0, PSA 87, QED 0.51
Compound (SMILES): CCc1ccc(N2C(=O)CC(N(CC3CCCO3)C(=O)/C=C/C(=O)O)C2=O)cc1
InChIKey: OFFXDFYYOKEOQI-MDZDMXLPSA-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 400.43, ALogP 1.53, HBA 5, HBD 1, PSA 104.22, QED 0.55
Compound (SMILES): COC1CC(C)N=C(S)N1
InChIKey: CDBYUYPJONEINY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 160.24, ALogP 0.63, HBA 3, HBD 2, PSA 33.62, QED 0.55
Compound (SMILES): COc1ccc(-n2nc(C)c3sc(C)nc3c2=O)cc1
InChIKey: CLFOFVXHRCXZDG-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 287.34, ALogP 2.47, HBA 6, HBD 0, PSA 57.01, QED 0.73
Compound (SMILES): COc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1
InChIKey: WSBZCTLYCGGDMT-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 471.54, ALogP 1.92, HBA 7, HBD 1, PSA 106.94, QED 0.56
Compound (SMILES): CCn1cc(C(=O)NC2CCCCC2)c(=O)c2ccc(C)nc21
InChIKey: ZPZQSGURKROMIU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.4, ALogP 2.79, HBA 4, HBD 1, PSA 63.99, QED 0.95
Compound (SMILES): Cc1ccc(-c2csc3ncnc(S)c23)cc1C
InChIKey: DZVYZONTFBNGNX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 272.4, ALogP 4.26, HBA 4, HBD 1, PSA 25.78, QED 0.53
Compound (SMILES): O=C(Nc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1)c1ccco1
InChIKey: UYVYTUNIMUVWNT-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 354.37, ALogP 5.49, HBA 4, HBD 1, PSA 68.27, QED 0.46
Compound (SMILES): CCC(=O)Nc1c(-c2ccc(OC)cc2)c(=O)c2ccccc2n1C
InChIKey: YAAMNLCEBZWTBX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.39, ALogP 3.56, HBA 4, HBD 1, PSA 60.33, QED 0.79
Compound (SMILES): O=C(O)c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O
InChIKey: YVJPMMYYRNHJAU-CCEZHUSRSA-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 287.23, ALogP 3.41, HBA 6, HBD 2, PSA 125.39, QED 0.51
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc(N4CCCC4=O)cc3)CC2)c1C
InChIKey: AKRDZRNQLFXXOO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.49, ALogP 3.39, HBA 3, HBD 0, PSA 43.86, QED 0.82
Compound (SMILES): CCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3
InChIKey: AQZYTFMKXHBPAL-OAQYLSRUSA-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 455.53, ALogP 3.64, HBA 6, HBD 1, PSA 102.68, QED 0.33
Compound (SMILES): COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)C2CCOCC2)c1
InChIKey: JUEDMNLRLFUTRL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.47, ALogP 1.02, HBA 5, HBD 1, PSA 71.11, QED 0.8
Compound (SMILES): CCOc1cc(NC(=O)C2CCCCC2)c(OCC)cc1N=C(S)NCCCN1CCOCC1
InChIKey: QTBHHOQGIMDREM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 492.69, ALogP 4.23, HBA 6, HBD 3, PSA 84.42, QED 0.19
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2c(C)noc2C)c1
InChIKey: KKSTZEAFTIAQIT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.49, ALogP 3.01, HBA 6, HBD 1, PSA 105.65, QED 0.63
Compound (SMILES): CC1(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC(C)(C)N(C(=O)c2ccccc2)c2ccccc21
InChIKey: CRJJBNGHCQVOFP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 445.48, ALogP 5.64, HBA 5, HBD 0, PSA 106.59, QED 0.38
Compound (SMILES): COc1ccc(N2CCN(C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(C)=O)CC2)cc1
InChIKey: OFPUOPXQUYILRG-QHCPKHFHSA-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 420.51, ALogP 2.57, HBA 4, HBD 2, PSA 77.67, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(C(N)=O)c2N)c(OC)c1
InChIKey: VOUGKYHXXDFZTI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.31, ALogP -0.38, HBA 8, HBD 3, PSA 147.38, QED 0.66
Compound (SMILES): Cn1c(N)c(C(=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O
InChIKey: HMQWTCPSQIODPY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 293.71, ALogP 0.55, HBA 6, HBD 1, PSA 87.09, QED 0.82
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CCCC(=O)O)n1
InChIKey: NRWSCKONKNJQCZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 300.34, ALogP 1.44, HBA 6, HBD 2, PSA 105.59, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccs3)C2C1
InChIKey: QOWGMCXQCWRTDH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.5, ALogP 3.41, HBA 7, HBD 1, PSA 126.93, QED 0.76
Compound (SMILES): S=C(Nc1ccccc1)N1CCC(C2CCN(C(=S)Nc3ccccc3)CC2)CC1
InChIKey: NLCABFBRJYAIKB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.67, ALogP 5.2, HBA 2, HBD 2, PSA 30.54, QED 0.64
Compound (SMILES): COc1ccccc1NC(=O)Cn1cncc1-c1ccc([N+](=O)[O-])cc1
InChIKey: HQPREYZRDUOZHK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.35, ALogP 3.11, HBA 6, HBD 1, PSA 99.29, QED 0.54
Compound (SMILES): C#CC[N+]1(CC#Cc2ccccc2)CCCCC1.[I-]
InChIKey: GVSXQADDBQSFJL-UHFFFAOYSA-M
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 238.35, ALogP 2.67, HBA 0, HBD 0, PSA 0, QED 0.55