lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ccc(-c2sc(Nc3cccc4ccccc34)n[n+]2-c2ccccc2)cc1.[Cl-]
InChIKey: BBJJLELEDWCNIS-UHFFFAOYSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.59, ALogP 6.71, HBA 4, HBD 1, PSA 28.8, QED 0.25
Compound (SMILES): CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)cc2)c1N
InChIKey: PRFLDYZXOHRZNA-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 440.46, ALogP 2.91, HBA 9, HBD 2, PSA 126.93, QED 0.51
Compound (SMILES): CCOC(=O)CSc1ncnc2c1nnn2-c1ccc(F)cc1
InChIKey: MDZMXEAAINMOFZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.35, ALogP 2, HBA 8, HBD 0, PSA 82.79, QED 0.4
Compound (SMILES): CCOC(=O)CSc1nc(C)c2cc(OC)ccc2n1
InChIKey: MWZVSSXJWNMMDD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.36, ALogP 2.6, HBA 6, HBD 0, PSA 61.31, QED 0.48
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: WAIHKHGZWIEDCR-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 314.36, ALogP 1.98, HBA 4, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): CN(C)C(=O)/N=N\C(=O)N(C)C
InChIKey: VLSDXINSOMDCBK-FPLPWBNLSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 172.19, ALogP 0.8, HBA 2, HBD 0, PSA 65.34, QED 0.51
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Br)ccc2O)on1
InChIKey: HGNSKKLXBSWEKX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.11, ALogP 2.7, HBA 4, HBD 2, PSA 75.36, QED 0.84
Compound (SMILES): Cc1ccc(O)c(C2=CC(C(F)(F)C(F)F)=NCCN2)c1
InChIKey: MVWSXJJECZQIRA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.27, ALogP 2.99, HBA 3, HBD 2, PSA 44.62, QED 0.84
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)c1
InChIKey: CLZFAFRLXKTZTB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.62, ALogP 2.45, HBA 6, HBD 0, PSA 79.39, QED 0.6
Compound (SMILES): C=CCn1cccc(C(=O)Nc2cc(OC)ccc2OC)c1=O
InChIKey: YWQWFGHFXIUNMB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.34, ALogP 2.3, HBA 5, HBD 1, PSA 69.56, QED 0.83
Compound (SMILES): OCCN1CCN(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1
InChIKey: XLYSDMZAMKIWBN-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 383.88, ALogP 3.38, HBA 5, HBD 2, PSA 59.83, QED 0.72
Compound (SMILES): Fc1ccc(CNc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: JJPUUUNXCNSNJX-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 330.37, ALogP 4.44, HBA 4, HBD 1, PSA 50.7, QED 0.6
Compound (SMILES): Fc1ccccc1/C=C/c1ccc2ccccc2n1
InChIKey: GJLRIWPBWOADFG-PKNBQFBNSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 249.29, ALogP 4.54, HBA 1, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): CC1(C)CC(=O)C(Br)=C(O)C1
InChIKey: CIDBKKBIZKPHRZ-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 219.08, ALogP 2.54, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): CC(C)OCCCNC(=O)C1CC(=O)N(CCc2ccccc2)C1
InChIKey: GPUDVSDAJVWYHQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.44, ALogP 2.01, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): O=C1NC(=S)N(C2CC2)C(=O)/C1=C/NNC(=O)c1ccccc1O
InChIKey: REHUUQHEQSKOOQ-JXMROGBWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 346.37, ALogP -0.08, HBA 6, HBD 4, PSA 110.77, QED 0.26
Compound (SMILES): O=S(=O)([O-])CCC[n+]1ccc(Oc2ccccc2)cc1
InChIKey: UVEURIRRRLDTGG-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 48285 nM (pChEMBL 4.320000171661377)
Descriptors: MW 293.34, ALogP 1.7, HBA 4, HBD 0, PSA 70.31, QED 0.6
Compound (SMILES): COc1ccccc1Oc1ccc2c(c1)C(=O)N(c1cccc3ncccc13)C2=O
InChIKey: FXGBVCJGFHIUJX-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 396.4, ALogP 4.84, HBA 5, HBD 0, PSA 68.73, QED 0.46
Compound (SMILES): C=CCSc1nnc(-c2ccc(Cl)cc2Cl)o1
InChIKey: KXMZHKSMSJHVKB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.17, ALogP 4.32, HBA 4, HBD 0, PSA 38.92, QED 0.62
Compound (SMILES): FC(F)(F)c1cnc(N2CCC(=NOCc3ccc(Cl)cc3)CC2)c(Cl)c1
InChIKey: MHYLXERWDUMEGF-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.25, ALogP 5.58, HBA 4, HBD 0, PSA 37.72, QED 0.61
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2nonc12)NC1CCCCC1
InChIKey: WGGBXBRMCKKCBD-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 352.42, ALogP 1.34, HBA 6, HBD 2, PSA 114.19, QED 0.81
Compound (SMILES): CNc1ccccc1C(=O)OCC(=O)c1ccc(F)cc1
InChIKey: XRNPOSZWZPHRSJ-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 287.29, ALogP 2.91, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CC(C)C(=O)Nc1ccc2c(c1)nc1n2CCSC1
InChIKey: TZWXWLKDADPAOC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 275.38, ALogP 2.88, HBA 4, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): COc1ccc(N2C(=O)CS(=O)(=O)C23C(=O)N(Cc2ccccc2F)c2ccccc23)cc1Cl
InChIKey: MZPCJZZDYPQARY-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 500.94, ALogP 3.65, HBA 5, HBD 0, PSA 83.99, QED 0.55
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccco1
InChIKey: CPLJTUZSXMFIIB-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 335.39, ALogP 3.81, HBA 6, HBD 1, PSA 68.02, QED 0.57
Compound (SMILES): CCC1=C/C(=C/c2sc3ccccc3[n+]2CC)CC(C)(C)C1.[I-]
InChIKey: OTVKZZNJAZEHTB-PXJKFVASSA-M
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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.5, ALogP 5.75, HBA 1, HBD 0, PSA 3.88, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)c1C
InChIKey: BHXFNLXHLCOCML-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 468.62, ALogP 4.61, HBA 5, HBD 1, PSA 84.3, QED 0.55
Compound (SMILES): Cc1cc(O)nc(-n2ncc(C#N)c2N)n1
InChIKey: MZVUEGXODZWHEF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 216.2, ALogP 0.13, HBA 7, HBD 2, PSA 113.64, QED 0.7
Compound (SMILES): COc1cc(C(=O)Nc2ccc(C(=O)c3cccs3)cc2)cc(OC)c1OC
InChIKey: OENOHGHVLWIBMT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.45, ALogP 4.26, HBA 6, HBD 1, PSA 73.86, QED 0.6
Compound (SMILES): c1ccc2oc(Cc3ccc(Cc4nc5ccccc5o4)cc3)nc2c1
InChIKey: VCPJENOVTITMSR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.38, ALogP 5.15, HBA 4, HBD 0, PSA 52.06, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)c2ccc3nsnc3c2)c1C
InChIKey: CSGAWDSYXJBJKQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.36, ALogP 3.56, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1OC
InChIKey: LQVNLKJBBRAEHF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.82, ALogP 2.84, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)n2c(-c3ccccc3)cnc2SCC(=O)Nc2ccccc2)cc1
InChIKey: NKDYQTAUUVCOJY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.53, ALogP 5.28, HBA 5, HBD 1, PSA 63.99, QED 0.43
Compound (SMILES): O=c1c(Cl)c(NCc2ccco2)cnn1C12CC3CC(CC(C3)C1)C2
InChIKey: HHSUVIQCTMUASO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.86, ALogP 4.03, HBA 5, HBD 1, PSA 60.06, QED 0.89
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CN3CCOCC3)c(=O)oc2c1
InChIKey: SCIHDFZWZMHZKM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.43, ALogP 2.78, HBA 5, HBD 0, PSA 45.92, QED 0.79
Compound (SMILES): COc1ccc(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)nc32)cc1
InChIKey: DUCJHHCLGRKORR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 494.58, ALogP 2.86, HBA 9, HBD 1, PSA 123.33, QED 0.43
Compound (SMILES): CCOC(=O)c1ccc(OCC2NCCc3cc(OC)c(OC)cc32)cc1
InChIKey: VNSMXBQHDYTZJN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.43, ALogP 3.15, HBA 6, HBD 1, PSA 66.02, QED 0.75
Compound (SMILES): O=C(c1ccccc1)c1ccc(Cn2cc(CCCO)nn2)cc1
InChIKey: OOXDSEOVRISLHL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.38, ALogP 2.48, HBA 5, HBD 1, PSA 68.01, QED 0.68
Compound (SMILES): CCN(CC)CCN(C(=O)c1ccco1)c1nc2ccc(Br)cc2s1
InChIKey: PEWPDLZRMBLXKA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 422.35, ALogP 4.64, HBA 5, HBD 0, PSA 49.58, QED 0.56
Compound (SMILES): COc1ccc(OC)c(C(C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C(C)C)c1
InChIKey: XTLVJEYOBABROX-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 491.55, ALogP 3.34, HBA 8, HBD 1, PSA 111.72, QED 0.36
Compound (SMILES): COCCCN=C(S)Nc1ccc(C)cc1
InChIKey: GJFYJXLTEZVURR-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 238.36, ALogP 2.73, HBA 2, HBD 2, PSA 33.62, QED 0.36
Compound (SMILES): CCCCNC(=O)CCc1c(C)nc2nc(-c3cc(OC)cc(OC)c3)nn2c1C
InChIKey: NJHISYSLEZDQSJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.51, ALogP 3.27, HBA 7, HBD 1, PSA 90.64, QED 0.54
Compound (SMILES): O=C1Nc2ccccc2C12Nc1ccccc1S2
InChIKey: URDWMTGNEJJEPK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 254.31, ALogP 3.01, HBA 3, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(NC(=O)c2ccccc2O)cc1
InChIKey: VRQQYVNGUFWYIF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.37, ALogP 4.29, HBA 3, HBD 4, PSA 90.46, QED 0.57
Compound (SMILES): CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)nc(-c3ccco3)c2CS1
InChIKey: LLHVRXFKIUMHND-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)]
Measurement: IC50 > 49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 448.55, ALogP 4.34, HBA 7, HBD 0, PSA 86.51, QED 0.59
Compound (SMILES): Cc1cccc(-c2nsc(SCC(=O)N3CCCC3)n2)c1
InChIKey: YVWZGIANQWPPMI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.46, ALogP 3.23, HBA 5, HBD 0, PSA 46.09, QED 0.81
Compound (SMILES): C=CCOc1ccccc1CNCc1cccnc1.Cl
InChIKey: XUWJLTUKXAHZIY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 254.33, ALogP 2.94, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): CC1=CCC2COC(c3ccc[n+](Cc4ccccc4)c3)C1C2.[Cl-]
InChIKey: ADBPBNVMKDNBQL-UHFFFAOYSA-M
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 306.43, ALogP 4.07, HBA 1, HBD 0, PSA 13.11, QED 0.62
Compound (SMILES): CC(C)n1c2ccccc2c2nc3ccccc3nc21
InChIKey: CBIAKZQTGJFAAQ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 261.33, ALogP 4.32, HBA 3, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): COc1nc(N2CCCC2)nc(-n2cc(-c3ccccc3)nn2)n1
InChIKey: YLLHRTIZELWZTH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.36, ALogP 1.73, HBA 8, HBD 0, PSA 81.85, QED 0.72
Compound (SMILES): O=C(c1ccccc1)N(C1=NCCCCS1)c1ccccc1
InChIKey: UQKAQSDDFXXTKQ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 310.42, ALogP 4.22, HBA 3, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): c1ccc(CCc2ccccc2-c2nc(-c3cccnc3)no2)cc1
InChIKey: RNKBMGVGOPXVCY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.39, ALogP 4.58, HBA 4, HBD 0, PSA 51.81, QED 0.54
Compound (SMILES): Cc1cccc(-n2ncc3c(NCc4cccs4)ncnc32)c1
InChIKey: BFSBRCXTSOQXCA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.41, ALogP 3.8, HBA 6, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): O=C(CCC(=O)N(CC(=O)NC1CCCCC1)c1ccc(F)cc1)Nc1nccs1
InChIKey: CQVHTDNAOKUSOD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.52, ALogP 3.48, HBA 5, HBD 2, PSA 91.4, QED 0.67
Compound (SMILES): COc1ccc(CCNC(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIKey: UNBBJINVMGRWRI-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 2258 nM (pChEMBL 5.650000095367432)
Descriptors: MW 330.34, ALogP 2.58, HBA 5, HBD 1, PSA 90.7, QED 0.62
Compound (SMILES): COc1ccc(OC)c(NC(=O)[C@@]2(CC(=O)O)CC(/C=C/c3ccccc3)=NO2)c1
InChIKey: KYYLPCKJQJSKIM-UVIRAJKCSA-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 410.43, ALogP 3.35, HBA 6, HBD 2, PSA 106.45, QED 0.69
Compound (SMILES): CCOC(=O)COn1c2c(c3c4no[n+]([O-])c4ccc31)CCCC2
InChIKey: VPSKUDGGNXEWSQ-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 331.33, ALogP 1.29, HBA 7, HBD 0, PSA 93.43, QED 0.53
Compound (SMILES): O=C(CCCNC(=O)c1ccc(Cl)cc1)OCc1cccc(Br)c1
InChIKey: SZFMMYWGVDPLES-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 410.7, ALogP 4.36, HBA 3, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): Cc1nn(C)c(C)c1CNC(=O)/C=C/c1ccccc1F
InChIKey: AOZMOYGFRYVFAF-CMDGGOBGSA-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 287.34, ALogP 2.51, HBA 3, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCOCC1)c1ccc2c3c(cccc13)CC2
InChIKey: CYOOAIUDLABLTJ-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 374.46, ALogP 1.56, HBA 4, HBD 0, PSA 66.92, QED 0.81
Compound (SMILES): O=c1cc(CSc2nnc[nH]2)[nH]c2ccc(F)cc12
InChIKey: UIWTXIAXKNEHQV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.3, ALogP 2.08, HBA 4, HBD 2, PSA 74.43, QED 0.72
Compound (SMILES): O=C(COc1ccccc1)NCc1ccc2c(c1)OCO2
InChIKey: YOUGRKPDJMAREZ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 285.3, ALogP 2.11, HBA 4, HBD 1, PSA 56.79, QED 0.91
Compound (SMILES): CN(C)C1=C(Cl)C(=O)N(c2cccc([N+](=O)[O-])c2)C1=O
InChIKey: XYQRZBWTTOIECA-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 295.68, ALogP 1.48, HBA 5, HBD 0, PSA 83.76, QED 0.48
Compound (SMILES): COC(=O)Nc1nnc(/C=C/c2ccc(OC)cc2)s1
InChIKey: XQQTYWRRWPSJJH-VMPITWQZSA-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 291.33, ALogP 2.9, HBA 6, HBD 1, PSA 73.34, QED 0.94
Compound (SMILES): Cc1cc(C)n2nc(SCC(=O)Nc3ccc(O)cc3)nc2n1
InChIKey: BCUZUEIASNEBHT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 329.39, ALogP 2.18, HBA 7, HBD 2, PSA 92.41, QED 0.56
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2ccc3nc(CCc4ccccc4)oc3c2)c1
InChIKey: VIWMQTPBDCKKQW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 414.46, ALogP 5.04, HBA 5, HBD 1, PSA 81.43, QED 0.43
Compound (SMILES): O=C(CCc1nc(O)c2ccccc2n1)OCc1ccc(Cl)cc1Cl
InChIKey: VIHRNUWZZAMMGZ-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 377.23, ALogP 4.32, HBA 5, HBD 1, PSA 72.31, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2cc3c([nH]c2=O)CC(c2ccccc2)CC3=O)cc1
InChIKey: PWVASNYPPPAELI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 388.42, ALogP 3.55, HBA 4, HBD 2, PSA 88.26, QED 0.72
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2cccnc2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: GFCXXUDGARUXQC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.31, ALogP 2.48, HBA 6, HBD 1, PSA 113.64, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: AQYZNPQLVDFTJD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.95, ALogP 4.3, HBA 4, HBD 2, PSA 95.58, QED 0.58
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)COC(C)=O
InChIKey: RRCFKXUANYDNBQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 268.23, ALogP 1.1, HBA 6, HBD 1, PSA 107.77, QED 0.49
Compound (SMILES): COc1cc(NC(=O)CCc2c(C)nc3c(c(C)nn3-c3ccccc3)c2C)cc(OC)c1OC
InChIKey: CYOICJBECCGUNC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 474.56, ALogP 4.94, HBA 7, HBD 1, PSA 87.5, QED 0.39
Compound (SMILES): CCCn1c(N)c(N(CCOC)C(=O)c2ccc(-c3ccc(Cl)cc3)o2)c(=O)[nH]c1=O
InChIKey: XWXRNEVCBQKAFF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 446.89, ALogP 2.74, HBA 7, HBD 2, PSA 123.56, QED 0.55
Compound (SMILES): Cc1cc(C(=O)NCCCn2ccnc2)cs1
InChIKey: ANFJSFHFNPHMRT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 249.34, ALogP 2.07, HBA 4, HBD 1, PSA 46.92, QED 0.82
Compound (SMILES): COc1ccc2c(c1)C(NS(=O)(=O)OCC(Cl)(Cl)Cl)CCC2
InChIKey: DTWWTKLBSGYWNV-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 388.7, ALogP 3.29, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): COc1ccccc1N=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: GEPOQGVAQCXBOT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 400.89, ALogP 4.41, HBA 4, HBD 1, PSA 67.76, QED 0.51
Compound (SMILES): Cc1nn(CCC#N)c(NC(=O)c2ccccc2)c1P(=O)(Nc1ccc(Br)cc1)N1CCOCC1
InChIKey: ASXARZFUMXXNRE-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 557.39, ALogP 4.38, HBA 6, HBD 2, PSA 112.28, QED 0.4
Compound (SMILES): Cc1c(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cccc1[N+](=O)[O-]
InChIKey: WTSRMFGVNDBHJR-YBEGLDIGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.43, ALogP 2.76, HBA 7, HBD 1, PSA 122.51, QED 0.44
Compound (SMILES): O=C(Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1)NCc1cccnc1
InChIKey: ZEDCDLQHBHXSFT-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 = 4397 nM (pChEMBL 5.360000133514404)
Descriptors: MW 401.88, ALogP 3.69, HBA 5, HBD 3, PSA 96.01, QED 0.59
Compound (SMILES): C=CC[C@H]1Cc2c(cccc2[N+](=O)[O-])[C@H](CC=C)N1
InChIKey: CBQMAJLPPKKVSK-FZMZJTMJSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.32, ALogP 3.3, HBA 3, HBD 1, PSA 55.17, QED 0.5
Compound (SMILES): Cc1nnc(O)nc1NCc1ccccc1Cl
InChIKey: LEXFIAKJDWERHI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.69, ALogP 2.15, HBA 5, HBD 2, PSA 70.93, QED 0.87
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: DQSUPJITAAJHIJ-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 473.51, ALogP 2.91, HBA 8, HBD 1, PSA 120.2, QED 0.56
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)CN(Cc1ccncc1)C2
InChIKey: HQYIHYCCXGTABB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.42, ALogP 4.86, HBA 3, HBD 0, PSA 36.44, QED 0.62
Compound (SMILES): CC(C(=O)Nc1ccc(O)cc1C(=O)O)N1C(=O)/C(=C\c2cccs2)SC1=S
InChIKey: KDRHPXARYADUMY-RIYZIHGNSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 434.52, ALogP 3.38, HBA 7, HBD 3, PSA 106.94, QED 0.38
Compound (SMILES): CCOC(=O)c1cc2sccc2n1CC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: XGRVUOUXTAKBDC-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 415.47, ALogP 2.46, HBA 7, HBD 0, PSA 84.99, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccc(-c3ccc(OCCN(C)c4ccccn4)cc3)n2)cc1
InChIKey: ONGSIKNXNHVPJC-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 464.55, ALogP 3.71, HBA 8, HBD 0, PSA 86.55, QED 0.37
Compound (SMILES): CN(C)c1cc[n+](CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1.[Cl-]
InChIKey: POSLYHCVVLVWCL-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 301.33, ALogP 1.59, HBA 4, HBD 1, PSA 79.36, QED 0.52
Compound (SMILES): O=C(CNc1ccc(Br)cc1)NNC1=NCCC1
InChIKey: HNVPPBMRTCQTPC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 311.18, ALogP 1.67, HBA 4, HBD 3, PSA 65.52, QED 0.74
Compound (SMILES): CCCCCOC(=O)c1c(N)n(CCOC)c2nc3ccccc3nc12
InChIKey: AUNBXDNKTWEARI-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 356.43, ALogP 3.16, HBA 7, HBD 1, PSA 92.26, QED 0.49
Compound (SMILES): Cc1ccc(C)c(SCC(=O)OCC(=O)NCc2ccccc2)c1
InChIKey: UGTHLDCYOIVQAV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.45, ALogP 3.26, HBA 4, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): Cc1sc(NC(=O)Cn2c(=O)oc3ccccc32)nc1-c1ccc(Cl)cc1
InChIKey: DURKTJCJOHPJHG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.86, ALogP 4.32, HBA 6, HBD 1, PSA 77.13, QED 0.55
Compound (SMILES): COc1ccccc1CNc1ncccn1.O=C(O)C(=O)O
InChIKey: GLZOCAAGFJSMHM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 215.26, ALogP 2.1, HBA 4, HBD 1, PSA 47.04, QED 0.85
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1ccc2ccccc2c1
InChIKey: KSHJTBKGNGBHPW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 398.85, ALogP 6.55, HBA 3, HBD 1, PSA 55.13, QED 0.37
Compound (SMILES): O=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)c1cccs1
InChIKey: QYAJUNJBYVWSRE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.75, ALogP 3.39, HBA 5, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCc1ccc(OC)cc1
InChIKey: PSXBMHMNZCGACE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.47, ALogP 3.7, HBA 5, HBD 1, PSA 81.43, QED 0.67