lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[N+]1(CC(O)c2ccccc2)CCCCCC1.[I-]
InChIKey: STCIQFPHEXJKMJ-UHFFFAOYSA-M
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 = 60870 nM (pChEMBL 4.21999979019165)
Descriptors: MW 234.36, ALogP 2.74, HBA 1, HBD 1, PSA 20.23, QED 0.8
Compound (SMILES): CCCCOc1ccc(CSc2nncn2N)cc1
InChIKey: LXRYRBCIOJKJKJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.38, ALogP 2.46, HBA 6, HBD 1, PSA 65.96, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC3)CC2)cc1
InChIKey: SSOBWGDZPPVUAI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 322.43, ALogP 1.63, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): Cc1cccc(Nc2c([N+](=O)[O-])nn(-c3ccc(Cl)cc3)[n+]2[O-])c1
InChIKey: COTXKRODMONAQA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.75, ALogP 3.12, HBA 6, HBD 1, PSA 99.93, QED 0.34
Compound (SMILES): Cc1nc2ccccc2n1C1CCN(Cc2nnnn2CCc2ccccc2)CC1.Cl
InChIKey: YXKVPJLDVURINW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 401.52, ALogP 3.41, HBA 7, HBD 0, PSA 64.66, QED 0.5
Compound (SMILES): CCSc1nnc(NC(=O)c2cc(-c3ccc(C)c(C)c3O)[nH]n2)s1
InChIKey: LTTQCUUNKVCQRG-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 375.48, ALogP 3.61, HBA 7, HBD 3, PSA 103.79, QED 0.46
Compound (SMILES): COc1cccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(=O)N5CCOCC5)SC4=NC3=O)c2C)c1
InChIKey: HPYPPEJKADXQFD-LUCDKTHESA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 506.59, ALogP 2.97, HBA 8, HBD 1, PSA 112.58, QED 0.62
Compound (SMILES): CCCCOC(=O)CCc1nc2ccccc2nc1O
InChIKey: HBICVPAJIBPQLG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.32, ALogP 2.61, HBA 5, HBD 1, PSA 72.31, QED 0.65
Compound (SMILES): Nc1cc(=O)[nH]c(=O)n1CCc1ccccc1
InChIKey: MYCQVAUSXCWYKG-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 231.25, ALogP 0.36, HBA 4, HBD 2, PSA 80.88, QED 0.8
Compound (SMILES): Cc1ccc(Cn2cccc(NC(=O)NC3CCCCC3)c2=O)cc1
InChIKey: IIIZCWOSMAORTQ-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 339.44, ALogP 3.66, HBA 3, HBD 2, PSA 63.13, QED 0.89
Compound (SMILES): CCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CSc2nnc(COc3ccccc3)o2)cc1
InChIKey: WPWXINLTAUINRZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 524.64, ALogP 4.62, HBA 8, HBD 1, PSA 106.79, QED 0.34
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1cccc(O)c1
InChIKey: FRVGXZYSWCACAO-ATVHPVEESA-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 398.51, ALogP 4.01, HBA 5, HBD 2, PSA 69.64, QED 0.57
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(SCCO)n2CC(O)COc1ccccc1
InChIKey: YZJVBCDZMXQEEV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.44, ALogP -0.05, HBA 9, HBD 3, PSA 122.37, QED 0.46
Compound (SMILES): O=C(NC(=S)Nc1ccccn1)c1ccccc1
InChIKey: PNBLAGJAUXZQTL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.32, ALogP 2.21, HBA 3, HBD 2, PSA 54.02, QED 0.81
Compound (SMILES): Cc1cccc(Cn2c(=O)oc3ccc(C)cc32)c1
InChIKey: OPGCIGFOKIRDGZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 253.3, ALogP 3.26, HBA 3, HBD 0, PSA 35.14, QED 0.7
Compound (SMILES): COc1ccccc1N=C(S)N(C(C)C)C(C)c1ccccn1
InChIKey: YQXBMQKGEOHGFW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.47, ALogP 4.48, HBA 3, HBD 1, PSA 37.72, QED 0.5
Compound (SMILES): O=C(OC1CCOC1=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1
InChIKey: UAQIPAJYMOZDSX-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 379.37, ALogP 2.1, HBA 6, HBD 1, PSA 98.77, QED 0.8
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2c2ccccc2)cc1CN1CCOCC1
InChIKey: BGVAWLOHHDAECK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.52, ALogP 4.3, HBA 5, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): Cc1noc(C)c1COc1cccc(C(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1
InChIKey: VTYCCTTWHXXDOX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 504.54, ALogP 3.85, HBA 9, HBD 1, PSA 117.59, QED 0.36
Compound (SMILES): O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccc(C(F)(F)F)cc3)N3CCC[C@@]123
InChIKey: IKVSUOLXSCXSHS-ZJOUEHCJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 401.43, ALogP 4.04, HBA 3, HBD 0, PSA 36.44, QED 0.78
Compound (SMILES): CCCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2)cc1
InChIKey: QTPPCOYBDXFASS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.44, ALogP 2.42, HBA 4, HBD 3, PSA 79.46, QED 0.57
Compound (SMILES): CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cccn3CCOc3ccc(C)cc3)C2=O)cc1
InChIKey: AGMFPKZQNRUFSU-QJOMJCCJSA-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 443.5, ALogP 4.1, HBA 5, HBD 1, PSA 80.64, QED 0.44
Compound (SMILES): CCN1CCCC1CNC(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O
InChIKey: QWMKKLVOTXJBIM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 475.62, ALogP 1.42, HBA 7, HBD 1, PSA 104.61, QED 0.65
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1
InChIKey: OMQYFQXRDGCXBV-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 357.37, ALogP 3.59, HBA 5, HBD 2, PSA 110.57, QED 0.58
Compound (SMILES): O=C(c1cc(COc2ccc(F)cc2F)on1)N1CCCC(c2ccccc2)C1
InChIKey: CBQVFGSPKRFXGE-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 398.41, ALogP 4.55, HBA 4, HBD 0, PSA 55.57, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1
InChIKey: DSAWRRROKBCABA-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 401.41, ALogP 2.19, HBA 6, HBD 1, PSA 78.43, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: QCXJAQSJWTXIFU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 556.49, ALogP 4.53, HBA 5, HBD 1, PSA 103.86, QED 0.44
Compound (SMILES): COc1ccc(C2(C)NC(=O)N(Cc3cc(Cl)cc4c3OCOC4)C2=O)cc1OC
InChIKey: XFEHRXYGNIXIBQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.86, ALogP 3.19, HBA 6, HBD 1, PSA 86.33, QED 0.73
Compound (SMILES): COc1ccc(Nc2cc(Nc3cc(OC)c(OC)c(OC)c3)ncn2)cc1
InChIKey: YLTWMORJFCJUIJ-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.42, ALogP 4, HBA 8, HBD 2, PSA 86.76, QED 0.6
Compound (SMILES): O=C(CC1NC2CCCCC2NC1=O)Nc1ccc2c(c1)OCO2
InChIKey: OGAMZYSUDWPJEC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.37, ALogP 1.14, HBA 5, HBD 3, PSA 88.69, QED 0.77
Compound (SMILES): COCCN(C(=O)C(C)C)c1nnc(-c2ccc(C(C)(C)C)cc2)s1
InChIKey: OIEWQBLQBVBKQU-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 361.51, ALogP 4.14, HBA 5, HBD 0, PSA 55.32, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)OC2CCOC2=O)c1
InChIKey: UYHAAMVUZMTHQC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 313.33, ALogP 0.41, HBA 6, HBD 0, PSA 89.98, QED 0.75
Compound (SMILES): Cc1c(NC(=O)C2C3C=CC(C3)C2C(=O)O)c(=O)n(-c2ccccc2)n1C
InChIKey: AQNVIXFHOBUMTK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 367.41, ALogP 1.95, HBA 5, HBD 2, PSA 93.33, QED 0.81
Compound (SMILES): O=c1c(Cl)c(NCc2ccccc2Cl)cnn1C12CC3CC(CC(C3)C1)C2
InChIKey: PGZZJXASCJZTDT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.34, ALogP 5.09, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): COc1ccc(Cl)cc1/C=C/c1ccc2cccc(O)c2n1
InChIKey: OGXGWRAUJVUGMZ-RMKNXTFCSA-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 311.77, ALogP 4.77, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): Cc1nn(C)c(Oc2ccccc2)c1CCNS(=O)(=O)c1ccc(Cl)cc1
InChIKey: JDGGTYAATFHXKW-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 405.91, ALogP 3.7, HBA 5, HBD 1, PSA 73.22, QED 0.65
Compound (SMILES): CCn1c(Oc2ccccc2C)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: DOEWLZAKBKVKEL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.35, ALogP 1.55, HBA 7, HBD 0, PSA 71.05, QED 0.74
Compound (SMILES): O=S(=O)(c1cccs1)N1CN(Cc2cccs2)c2nc3ccccc3nc21
InChIKey: NMVCWNXKLBQPAQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.54, ALogP 3.93, HBA 7, HBD 0, PSA 66.4, QED 0.51
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)c1
InChIKey: XYFFYCPLBDAFDX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.38, ALogP 3.94, HBA 4, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): CN1CCCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIKey: QEEJWCVZQDMNPO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 323.25, ALogP 2.32, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): NC(=O)C(c1ccc(Sc2ccccc2)nn1)c1ccc(Cl)cc1Cl
InChIKey: XNYADOYXLCBLDN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 390.3, ALogP 4.55, HBA 4, HBD 1, PSA 68.87, QED 0.69
Compound (SMILES): Cc1ccc(N=C(S)N2CC(C)OC(C)C2)cc1C
InChIKey: ZHPMIADCVLKZFJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.42, ALogP 3.33, HBA 2, HBD 1, PSA 24.83, QED 0.48
Compound (SMILES): COc1ccc(CCC(=O)NC2=NCCS2)cc1OC
InChIKey: IXEXOQHPOGDENC-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 294.38, ALogP 1.86, HBA 5, HBD 1, PSA 59.92, QED 0.9
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIKey: SJSSFUMSAFMFNM-NSHDSACASA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.34, ALogP 0.63, HBA 4, HBD 5, PSA 137.53, QED 0.27
Compound (SMILES): Cc1cc(C)c(OCC(O)CN2CCN(C(=O)c3ccccc3)CC2)c(C)c1.O=C(O)C(=O)O
InChIKey: SFFHWWDYHNRLFY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.5, ALogP 2.81, HBA 4, HBD 1, PSA 53.01, QED 0.83
Compound (SMILES): CC1CCN(CC(=O)c2cccc(C(F)(F)F)c2)CC1.O=C(O)C(=O)O
InChIKey: GESUBUFPAYFYBA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.31, ALogP 3.62, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CN(C(=O)c1ccncc1)C1CC(C)(C)N(O)C(C)(C)C1
InChIKey: ZEENYYYUGGCKMD-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 291.39, ALogP 2.56, HBA 4, HBD 1, PSA 56.67, QED 0.91
Compound (SMILES): CCc1ccc(C(=O)COC(=O)c2cnccn2)cc1
InChIKey: JXBLOTBSFKQHNS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 270.29, ALogP 2.08, HBA 5, HBD 0, PSA 69.15, QED 0.61
Compound (SMILES): CC(C)c1ccc(C(=O)N2CCN(CCO)CC2)cc1.Cl
InChIKey: BVDFQEKIPFWGDL-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 276.38, ALogP 1.56, HBA 3, HBD 1, PSA 43.78, QED 0.91
Compound (SMILES): Cc1ccc(-c2noc(CN(C(=O)CCCCCN3C(=O)c4ccccc4C3=O)C(C)C)n2)cc1
InChIKey: UXWHGCXMLGZWIU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 474.56, ALogP 4.64, HBA 6, HBD 0, PSA 96.61, QED 0.31
Compound (SMILES): CCN1CCN(C(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)CC1
InChIKey: ZWLOMZZPQUDCDS-SDXDJHTJSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 353.42, ALogP 2.21, HBA 4, HBD 1, PSA 65.79, QED 0.84
Compound (SMILES): COc1ccc(CCNC(=O)c2noc(C(C)C)c2[N+](=O)[O-])cc1OC
InChIKey: SGJSBIGVTQNROC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.37, ALogP 2.7, HBA 7, HBD 1, PSA 116.73, QED 0.57
Compound (SMILES): CCOC(=O)Cc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: IMSXAHWKMPUEKK-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 328.32, ALogP 2.95, HBA 5, HBD 1, PSA 98.54, QED 0.5
Compound (SMILES): COc1cccc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c1OCC(=O)O
InChIKey: SGCJTBABFGDQPM-YBFXNURJSA-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 482.51, ALogP 2.78, HBA 7, HBD 1, PSA 113.45, QED 0.6
Compound (SMILES): Cc1ccnc(OC(C(=O)O)C(OCCc2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIKey: HEMHOEFBEHZAGS-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 454.53, ALogP 4.82, HBA 5, HBD 1, PSA 81.54, QED 0.37
Compound (SMILES): CCOC(CNC(=O)c1cccc([N+](=O)[O-])c1)OCC
InChIKey: DDQNCXZIMSLVGW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.3, ALogP 1.72, HBA 5, HBD 1, PSA 90.7, QED 0.45
Compound (SMILES): CCc1nnc(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)s1
InChIKey: GLXABLYBOWNNKM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.5, ALogP 2.79, HBA 5, HBD 2, PSA 87.22, QED 0.86
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: BSKFHEZVXLIWQE-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 396.48, ALogP 2.47, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CCn1c(SCC(=O)NCc2ccc(C)cc2)nnc1-c1ccncc1
InChIKey: MMYROHIWQOODGM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 367.48, ALogP 3.08, HBA 6, HBD 1, PSA 72.7, QED 0.65
Compound (SMILES): O=C(NCCN1CCOCC1)C(=O)NCC1OCCN1S(=O)(=O)c1ccccc1
InChIKey: SOCPJZJOISGVTM-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
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 = 7112.6 nM (pChEMBL 5.150000095367432)
Descriptors: MW 426.5, ALogP -1.4, HBA 7, HBD 2, PSA 117.28, QED 0.52
Compound (SMILES): O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: PTDJLAUWKZPTHV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.38, ALogP 3.62, HBA 6, HBD 1, PSA 115.61, QED 0.28
Compound (SMILES): O=C(CNC(=O)c1ccco1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: WADAEIGVIYARFI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.42, ALogP 1.43, HBA 5, HBD 2, PSA 108.72, QED 0.79
Compound (SMILES): CCCCC(=O)Oc1ccccc1C(=O)O
InChIKey: WJHZBTMHUNVIKC-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 222.24, ALogP 2.48, HBA 3, HBD 1, PSA 63.6, QED 0.61
Compound (SMILES): CCCCC(=O)NN/C=C1\C(=O)NC(=O)N(Cc2ccco2)C1=O
InChIKey: APQGZXSXLUUMEN-DHZHZOJOSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.33, ALogP 0.55, HBA 6, HBD 3, PSA 120.75, QED 0.38
Compound (SMILES): CCOc1ccc(-c2cn3c(n2)sc2cc(C(=O)N4CCCC(C)C4)ccc23)cc1
InChIKey: URGFOMKCXIZCGE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.55, ALogP 5.49, HBA 5, HBD 0, PSA 46.84, QED 0.44
Compound (SMILES): Nc1nc(CN2CCN(c3ccccc3F)CC2)nc(Nc2ccccc2)n1
InChIKey: VMBKXMUODGBTIE-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 379.44, ALogP 2.66, HBA 7, HBD 2, PSA 83.2, QED 0.71
Compound (SMILES): N#C/C(=C\c1cccs1)C(=O)c1ccccc1Cl
InChIKey: ZTBBBQXDOCJHPD-CSKARUKUSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.74, ALogP 4.19, HBA 3, HBD 0, PSA 40.86, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(Oc2nc(C)cc(C)n2)cc1
InChIKey: PHWPOEISPCGTJW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 257.29, ALogP 2.84, HBA 4, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): Cc1ccc(-c2nc3cc(NC(=O)C(C)C)ccc3o2)cc1C
InChIKey: PEBWFCOQHWOFFA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 308.38, ALogP 4.71, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): Cc1cc(OCc2cc(C(=O)N(C)Cc3ccccn3)no2)cc(C)c1Cl
InChIKey: OTDZNPWVUVWOPT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.85, ALogP 4.19, HBA 5, HBD 0, PSA 68.46, QED 0.64
Compound (SMILES): Cn1c(SCC(=O)CC(=O)Nc2ccccc2)nnc1-c1ccc(O)cc1
InChIKey: PXUDPMJDZNRGKT-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 382.45, ALogP 2.88, HBA 7, HBD 2, PSA 97.11, QED 0.48
Compound (SMILES): COC(=O)c1cccn(CC(=O)c2ccc(Cl)cc2)c1=O
InChIKey: QXTORGBMGZNPBT-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 305.72, ALogP 2.17, HBA 5, HBD 0, PSA 65.37, QED 0.64
Compound (SMILES): N#CC1(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)CCCCC1
InChIKey: XBCGCOHDFODAHJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.19, ALogP 1.89, HBA 5, HBD 1, PSA 87.78, QED 0.92
Compound (SMILES): CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc(C)cc2)CC1
InChIKey: UFBLKHOLEHIYCS-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 393.49, ALogP 4.18, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1C
InChIKey: IPZOSUXLORNEPI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.43, ALogP 3.33, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): COc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)C(C(=O)NC(C)(C)C)c2c[nH]c3ccccc23)c1
InChIKey: ADWRBJOJHVJCPG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 551.65, ALogP 4.83, HBA 7, HBD 2, PSA 118.03, QED 0.29
Compound (SMILES): CC(C)Cc1nnc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: KTFLNKCFKOMTHJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.37, ALogP 2.83, HBA 6, HBD 1, PSA 98.02, QED 0.65
Compound (SMILES): CN(C)CCCN(Cc1ccccc1)C(S)=Nc1ccc(OC(F)F)cc1
InChIKey: OTMOZLMINMVTOA-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 393.5, ALogP 4.66, HBA 3, HBD 1, PSA 28.07, QED 0.38
Compound (SMILES): Cc1ccccc1N=C1N=C(S)N(c2ccccc2)C12CCCCC2
InChIKey: BQJFIJOJSBIPJK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.5, ALogP 5.53, HBA 2, HBD 1, PSA 27.96, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)cc1
InChIKey: ZUKMPOATJMQCPN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.56, ALogP 4.43, HBA 8, HBD 2, PSA 118.35, QED 0.38
Compound (SMILES): CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OC(C)C(=O)O
InChIKey: HIQCVTLJKKHOBY-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 338.36, ALogP 3.87, HBA 4, HBD 1, PSA 76.74, QED 0.71
Compound (SMILES): COc1ccccc1OCC(=O)NN=C(Cc1ccccc1)Cc1ccccc1
InChIKey: WJMISOPZUPJQQR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.47, ALogP 4.03, HBA 4, HBD 1, PSA 59.92, QED 0.44
Compound (SMILES): N#C/C(=C(\O)Nc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: VZMPUXOZPMMPNI-FOWTUZBSSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 276.3, ALogP 3.43, HBA 4, HBD 3, PSA 84.73, QED 0.51
Compound (SMILES): Cc1c(NC(=O)Cc2ccccc2)cccc1C(=O)NN1C(=O)c2ccccc2C1=O
InChIKey: OLFJVBHKCDGSOJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 413.43, ALogP 3.12, HBA 4, HBD 2, PSA 95.58, QED 0.63
Compound (SMILES): COc1ccc(Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc(F)ccc32)cc1
InChIKey: DBVRKKLFWOLJAM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 437.49, ALogP 4.34, HBA 5, HBD 0, PSA 65.37, QED 0.47
Compound (SMILES): C=CCNc1nnc(-c2ccncc2)s1
InChIKey: TYVBCLMVEAQMPD-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 218.28, ALogP 2.2, HBA 5, HBD 1, PSA 50.7, QED 0.8
Compound (SMILES): O=C(CSc1nc(=O)n(Cc2ccccn2)c2c1CCC2)Nc1cccc(Cl)c1
InChIKey: XOIFVPGSDDCJJO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.93, ALogP 3.56, HBA 6, HBD 1, PSA 76.88, QED 0.48
Compound (SMILES): COc1cccc(CN2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIKey: IVVOJLJNYYBAOM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.41, ALogP 2.95, HBA 5, HBD 1, PSA 87.95, QED 0.65
Compound (SMILES): CCOc1ccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)cc1
InChIKey: RIVMTRXFCUBQJK-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 380.44, ALogP 3.73, HBA 5, HBD 1, PSA 69.56, QED 0.6
Compound (SMILES): Cc1cc(Cl)c2oc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c(C)c2c1
InChIKey: XFCFHPTXRQRSOI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.84, ALogP 3.89, HBA 4, HBD 0, PSA 66.9, QED 0.67
Compound (SMILES): CN(C(=O)CSc1nc2ccc(Br)cc2c(=O)n1Cc1ccco1)C1CCS(=O)(=O)C1
InChIKey: YGNVWLHDAQDCLN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 526.43, ALogP 2.54, HBA 8, HBD 0, PSA 102.48, QED 0.36