lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCCc2ccccc2)cc1
InChIKey: ORULPUVPXQYEDF-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 461.54, ALogP 0.91, HBA 6, HBD 2, PSA 114.04, QED 0.42
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(=O)n(Cc2ccccc2)n1
InChIKey: VJDVWWAJURMGNH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 426.42, ALogP 2.67, HBA 5, HBD 1, PSA 84.3, QED 0.63
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: SCNIZHOHYDTXQB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 464.46, ALogP 0.76, HBA 8, HBD 2, PSA 165.02, QED 0.31
Compound (SMILES): O=C(CC1NC(=O)NC1=O)NC1(C(=O)NC2CCCCC2)CCCCC1
InChIKey: WFODHWOIDAOZCN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.45, ALogP 0.85, HBA 4, HBD 4, PSA 116.4, QED 0.54
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCC3)C2)cc1
InChIKey: WQPCKCRNODNVJR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.48, ALogP 2.11, HBA 4, HBD 0, PSA 66.92, QED 0.8
Compound (SMILES): Nc1ccc(Cc2nc3c(ccc4ccccc43)[nH]2)cc1
InChIKey: CJXMXBOQIQGGKU-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 273.34, ALogP 3.89, HBA 2, HBD 2, PSA 54.7, QED 0.54
Compound (SMILES): C=CCNC(=O)C1CC2Cn3c(nc4cc5ccccc5cc43)C2N1C
InChIKey: KXGAPXUKFJLWLN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 346.43, ALogP 2.87, HBA 4, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): O=C(CCCN1CCOCC1)c1ccc2c(c1)OCCO2
InChIKey: VWYJPKOXMISZGN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.35, ALogP 1.75, HBA 5, HBD 0, PSA 48, QED 0.77
Compound (SMILES): COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1OC
InChIKey: UMHDHAMBFMHTRL-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 503, ALogP 3.22, HBA 5, HBD 3, PSA 109, QED 0.51
Compound (SMILES): N#Cc1c(-c2ccc3c(c2)OCO3)csc1N
InChIKey: BFECTSJQJVUEPP-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 244.28, ALogP 2.6, HBA 5, HBD 1, PSA 68.27, QED 0.84
Compound (SMILES): CC1=CCC2C(=O)N(c3nc4ccccc4n3C)C(=O)C2C1
InChIKey: UUGNJZNORKKHEF-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 295.34, ALogP 2.42, HBA 4, HBD 0, PSA 55.2, QED 0.6
Compound (SMILES): CSc1ccc(NC(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIKey: CCFJVQJFPXUOIA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.53, ALogP 4.37, HBA 5, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): N#Cc1c(Nc2ccccc2)sc(C(=O)c2ccc(F)cc2)c1N
InChIKey: BVAJCTYNRNQCLZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.38, ALogP 4.32, HBA 5, HBD 2, PSA 78.91, QED 0.7
Compound (SMILES): Cn1c(=O)c(C#N)c(-c2ccc(F)cc2)c2cc(C(=O)c3cc(Cl)cc(Cl)c3O)cnc21
InChIKey: TZDKSHAIOZGSOW-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 468.27, ALogP 4.85, HBA 6, HBD 1, PSA 95.98, QED 0.43
Compound (SMILES): Cc1c(C)c2ccc(OC3CCCCC3=O)cc2oc1=O
InChIKey: DJSSTSUTKCQMJZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 286.33, ALogP 3.3, HBA 4, HBD 0, PSA 56.51, QED 0.79
Compound (SMILES): O=C(O)/C(=C\c1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCCCC2)s1
InChIKey: PJDVEXPLLHAFQN-QINSGFPZSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 456.38, ALogP 4.31, HBA 4, HBD 1, PSA 74.68, QED 0.68
Compound (SMILES): Cc1cccc(-n2c(O)c(C)c(=O)[nH]c2=S)c1.O=C(O)C(=O)O
InChIKey: HHBKCVHSXNEVOQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 248.31, ALogP 2.22, HBA 4, HBD 2, PSA 58.02, QED 0.76
Compound (SMILES): CCCCOc1ccc(C(=O)N/C(=C/C=C/c2ccccc2)C(=O)NC)cc1
InChIKey: LHIASKHSZJTHHS-GIDSKACHSA-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 378.47, ALogP 3.94, HBA 3, HBD 2, PSA 67.43, QED 0.39
Compound (SMILES): CC(=O)Oc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIKey: RNFDQFXMAXHPKE-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 268.27, ALogP 2.74, HBA 4, HBD 0, PSA 52.6, QED 0.59
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: YKXGDSAUKMLQNH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.49, ALogP 4.49, HBA 4, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): COc1ccccc1N(C(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1cc(OC)c(OC)c(OC)c1
InChIKey: VMJPUMWEHNWILM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based high throughput dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays: 1880 (Summary AID.), 2148 (Screening assay (MCHR1 antagonists).), 1952 (Screening assay (GPR7 antagonists).), 1861 (Screening assay (GPR7 antagonists).)]
Measurement: IC50 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 522.6, ALogP 5.15, HBA 7, HBD 1, PSA 99.47, QED 0.39
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)CC1
InChIKey: OULUVCBDXUGGSK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451.48, ALogP 1.53, HBA 8, HBD 1, PSA 117.87, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1
InChIKey: APFFSNIRRIOMBB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.38, ALogP 2.03, HBA 7, HBD 1, PSA 111.39, QED 0.71
Compound (SMILES): Fc1cccc(NC(S)=NCC(c2cccnc2)N2CCOCC2)c1
InChIKey: OQCPHWJSPGKDRM-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 360.46, ALogP 2.99, HBA 4, HBD 2, PSA 49.75, QED 0.49
Compound (SMILES): COC1CCCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)C1
InChIKey: UBQUMZOZUFNNQH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.41, ALogP 2.09, HBA 8, HBD 0, PSA 95.51, QED 0.64
Compound (SMILES): Cc1c(NC(=O)c2cccc(NC(=O)c3ccco3)c2)cccc1C(=O)O
InChIKey: RUZIHVWLILZLJQ-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 364.36, ALogP 3.79, HBA 4, HBD 3, PSA 108.64, QED 0.64
Compound (SMILES): CCOc1ccc(NC(=O)C2=C(C)N=C(S)NC2c2ccc(O)c(OC)c2)cc1
InChIKey: JBZCFUOMZRJDTP-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 413.5, ALogP 3.64, HBA 6, HBD 4, PSA 92.18, QED 0.54
Compound (SMILES): CC(=O)c1ccc2c(c1)OCO2
InChIKey: BMHMKWXYXFBWMI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 164.16, ALogP 1.62, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): Cc1nn(C)c(Cl)c1S(=O)(=O)N[C@@H](c1ccccc1)[C@]1(C)C[C@H]1[C@@H](C)C(=O)Nc1ccc2ccccc2c1
InChIKey: HMZIIROBFORYQD-KFYPYELXSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 551.11, ALogP 5.86, HBA 5, HBD 2, PSA 93.09, QED 0.29
Compound (SMILES): CCOC(=O)N1CCC(N(CCN(C)C)C(S)=Nc2cccc(OC)c2)CC1
InChIKey: BSXRKTUAAXMYHE-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 408.57, ALogP 3.1, HBA 5, HBD 1, PSA 57.61, QED 0.43
Compound (SMILES): N=C(NOC(=O)/C=C/c1ccccc1)c1ccccn1
InChIKey: CUGCFQCYIQPLOL-MDZDMXLPSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.29, ALogP 2.17, HBA 4, HBD 2, PSA 75.07, QED 0.39
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=O)Nc1ccccc1F
InChIKey: QGBSVNYMCNVNGD-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 348.29, ALogP 1.97, HBA 5, HBD 3, PSA 122.6, QED 0.56
Compound (SMILES): Cc1ccc(C2=NNC(c3cccc(F)c3)S2)cc1
InChIKey: OMVYXQCHRMYOEY-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 272.35, ALogP 3.83, HBA 3, HBD 1, PSA 24.39, QED 0.9
Compound (SMILES): CCCN(CCC)C(=O)C1c2ccccc2Oc2ccccc21
InChIKey: QJRIBTPGEWPZOG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.41, ALogP 4.57, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CC1CCc2onc(C(=O)NCc3ccco3)c2C1
InChIKey: IGJHXRGUECYVFZ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 260.29, ALogP 2.32, HBA 4, HBD 1, PSA 68.27, QED 0.92
Compound (SMILES): CC(/C=C1\SC(=S)N(NC(=O)c2ccc(O)cc2)C1=O)=C\c1ccccc1
InChIKey: FCMXIGIBNGBWOZ-YMGXUNRSSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 396.49, ALogP 3.88, HBA 5, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): CC(C)COc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIKey: RHVCTAICMDAACR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 343.45, ALogP 4.13, HBA 6, HBD 0, PSA 57.13, QED 0.72
Compound (SMILES): O=C(O)CCCNS(=O)(=O)c1cccs1
InChIKey: GELHFEHOFVTARV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 249.31, ALogP 0.89, HBA 4, HBD 2, PSA 83.47, QED 0.73
Compound (SMILES): CCOc1ccccc1N=C([S-])/C(=C(\O)c1ccc2c(c1)OCCO2)[n+]1ccc(CC)cc1
InChIKey: YYVDDTXYGXIHAB-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 462.57, ALogP 4.87, HBA 6, HBD 1, PSA 64.16, QED 0.18
Compound (SMILES): CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3
InChIKey: VOUNNRDSKLSMJH-HXUWFJFHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.51, ALogP 3.25, HBA 6, HBD 1, PSA 102.68, QED 0.36
Compound (SMILES): Cc1nc2cc(C(=O)OCC(=O)NC34CC5CC(CC(C5)C3)C4)ccc2n1-c1ccccc1
InChIKey: SYZNBBFPJNVZQW-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 443.55, ALogP 4.58, HBA 5, HBD 1, PSA 73.22, QED 0.59
Compound (SMILES): Cc1ccc2[nH]c(C)c(CCNC(=O)c3c(N)no[n+]3[O-])c2c1
InChIKey: GBTNTIKFQCGDTB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.33, ALogP 0.96, HBA 5, HBD 3, PSA 123.88, QED 0.62
Compound (SMILES): Cc1cc2cc(CNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc2n1C
InChIKey: RDTQUASSWSNUPV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 425.55, ALogP 3.59, HBA 4, HBD 1, PSA 71.41, QED 0.68
Compound (SMILES): C=CCN1C(=O)C(O)(CC(=O)c2c(C)n[nH]c2C)c2cc(Br)ccc21
InChIKey: TWLFOXNXCMUULB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.26, ALogP 2.78, HBA 4, HBD 2, PSA 86.29, QED 0.59
Compound (SMILES): CC(=O)NC(=Nc1ccc(NC(C)=O)cc1)Nc1nc(C)cc(C)n1
InChIKey: JYLNCABJYFEHAR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.39, ALogP 2.29, HBA 5, HBD 3, PSA 108.37, QED 0.59
Compound (SMILES): COc1cc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc(OC)c1OC
InChIKey: MOBVBTSGYOJGEN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 505.59, ALogP 1.59, HBA 7, HBD 1, PSA 114.48, QED 0.58
Compound (SMILES): CCOc1ccccc1NC(=O)c1nc[nH]c1C(=O)Nc1ccccc1OCC
InChIKey: SZCYGZRZCQFSST-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.43, ALogP 3.71, HBA 5, HBD 3, PSA 105.34, QED 0.54
Compound (SMILES): CNN=C(S)NC1CC2CC1C1C=CCC21
InChIKey: VEMRIERNCZUCLY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 237.37, ALogP 1.6, HBA 2, HBD 3, PSA 36.42, QED 0.22
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1)c1cccs1
InChIKey: RPQUAINZBSMDCK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.55, ALogP 3.51, HBA 5, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2cccnc2)cnn1-c1ccccc1
InChIKey: YLYAJUZWERFFBP-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 431.5, ALogP 2.72, HBA 7, HBD 1, PSA 91.56, QED 0.58
Compound (SMILES): Cc1ccc(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)cc1C
InChIKey: JWCBUNRFMAKSOS-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 283.33, ALogP 1.64, HBA 5, HBD 0, PSA 48.93, QED 0.68
Compound (SMILES): CCCCCCC1CCC(c2nc(-c3ccncc3)no2)CC1
InChIKey: FONPYAVSAWOAEN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.45, ALogP 5.38, HBA 4, HBD 0, PSA 51.81, QED 0.64
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(C(=O)N(C)C)cc3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIKey: SANAWFBGMBPJFG-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 545.67, ALogP 4.51, HBA 7, HBD 2, PSA 113.52, QED 0.33
Compound (SMILES): CCCCOc1c(Br)cc(CNCCCN2CCOCC2)cc1OC.Cl
InChIKey: GDAQYUVOMUVKFP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.37, ALogP 3.45, HBA 5, HBD 1, PSA 42.96, QED 0.56
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccnc1
InChIKey: FTIQBIWISBUJTM-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 270.38, ALogP 3.63, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Cc1sc2ncnc(Sc3nnc4sc5ccccc5n34)c2c1C
InChIKey: SBQQBLGWQCEUEF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 369.5, ALogP 4.72, HBA 8, HBD 0, PSA 55.97, QED 0.42
Compound (SMILES): O=C(O)COc1ccc([As](=O)(O)O)cc1[N+](=O)[O-]
InChIKey: ALBXDACZLOYOOS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 321.07
Compound (SMILES): CCOc1ccccc1NC(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: XJJAIUQBHBZCFI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.42, ALogP 4.35, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc3cc(C)ccc3[nH]2)CC1
InChIKey: MJSAHUGITSKHME-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 315.37, ALogP 2.39, HBA 3, HBD 1, PSA 65.64, QED 0.93
Compound (SMILES): COc1ccc2c(c1)C(=O)CC(c1ccccc1F)O2
InChIKey: ZEWWYULIPGVKHG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.28, ALogP 3.54, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)ccc1=O)NCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: ZGCXCVAICLMBAA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 451.96, ALogP 2.5, HBA 6, HBD 1, PSA 70.47, QED 0.6
Compound (SMILES): O=C(C1=C(O)C(=O)N(Cc2ccccc2)C1c1cccc(O)c1)c1ccc2c(c1)OCCO2
InChIKey: GQXTXFDTESQKJT-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.46, ALogP 3.94, HBA 6, HBD 2, PSA 96.3, QED 0.58
Compound (SMILES): CCCC(=O)N(c1ccc(OCC)cc1)C1C=CS(=O)(=O)C1
InChIKey: GQZQHRJUWXTQJW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 323.41, ALogP 2.53, HBA 4, HBD 0, PSA 63.68, QED 0.81
Compound (SMILES): CCc1ccc(-c2csc(/C(C#N)=C/Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: ZZNRAPKRMHIAIM-GHRIWEEISA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 389.48, ALogP 5.12, HBA 6, HBD 1, PSA 67.17, QED 0.61
Compound (SMILES): CSc1nc(Cl)cc(Nc2ccccc2N)n1
InChIKey: MDFBXDMDZYCXIT-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 266.76, ALogP 3.18, HBA 5, HBD 2, PSA 63.83, QED 0.39
Compound (SMILES): COc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccc(C(=O)O)o1
InChIKey: YMCNIDGRLKHCMB-GDNBJRDFSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.41, ALogP 4.51, HBA 6, HBD 2, PSA 121.37, QED 0.43
Compound (SMILES): C[C@@H](C(=O)Nc1nc2ccccc2s1)N1C(=O)C2CC=CCC2C1=O
InChIKey: FXHCEYKROZFGPV-UNXYVOJBSA-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 355.42, ALogP 2.57, HBA 5, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): Br.CCn1c(=N)n(CC(=O)C(C)(C)C)c2ccccc21
InChIKey: ZBSGCUZOMOXVLZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 259.35, ALogP 2.56, HBA 4, HBD 1, PSA 50.78, QED 0.9
Compound (SMILES): CCC(Sc1nc(C)cc(C)n1)C(=O)Nc1cc(C)on1
InChIKey: UDAKYXANTWJGDW-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 306.39, ALogP 2.9, HBA 6, HBD 1, PSA 80.91, QED 0.68
Compound (SMILES): CC(C)CCN1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N
InChIKey: OKUMVCAUWMFTTR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.9, ALogP 4.02, HBA 5, HBD 1, PSA 59.22, QED 0.87
Compound (SMILES): CCOC(=O)CN(C(=O)CSc1nnc(COc2ccc(OC)cc2)n1C)c1ccccc1
InChIKey: QRRGCGXRHZNVOQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 729, 736, 843 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 470.55, ALogP 3.09, HBA 9, HBD 0, PSA 95.78, QED 0.31
Compound (SMILES): O=C(OC(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)C1=COCCO1
InChIKey: QAWRKXTYLIAHNC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 408.24, ALogP 4.1, HBA 5, HBD 1, PSA 73.86, QED 0.75
Compound (SMILES): COc1ccc(N(C(=O)c2cnccn2)C(C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1
InChIKey: DEDVYBGQCBRHQK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 468.51, ALogP 3.9, HBA 6, HBD 2, PSA 104.65, QED 0.41
Compound (SMILES): NC(=O)c1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: IJIFIVQIOINEMR-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 270.24, ALogP 1.92, HBA 4, HBD 1, PSA 103.3, QED 0.52
Compound (SMILES): CSc1nccc(Nc2ccccc2)c1C#N
InChIKey: HUYFPEVZNOMRGY-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 241.32, ALogP 3.42, HBA 4, HBD 1, PSA 48.71, QED 0.84
Compound (SMILES): Cc1ccccc1C(=O)Nc1nnc(-c2ccco2)s1
InChIKey: NZHOORHOKCUQIY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 285.33, ALogP 3.36, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CN(C(=O)COc1ccccc1)C1CCS(=O)(=O)C1
InChIKey: UVKNMMVNISPLFG-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 283.35, ALogP 0.71, HBA 4, HBD 0, PSA 63.68, QED 0.82
Compound (SMILES): CCc1ccc(N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1
InChIKey: DEWNEFQJFBDZBW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.45, ALogP 3.23, HBA 4, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): Cc1cccc(C)c1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CCC2
InChIKey: DLXITWSUGBYPPA-JCMHNJIXSA-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 520.59, ALogP 6.25, HBA 6, HBD 1, PSA 86.75, QED 0.31
Compound (SMILES): Cc1cccc(CC(=O)NC2CCCCCC2)c1
InChIKey: VHSYKNQRCQZRPJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 245.37, ALogP 3.38, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): N#CCCN(C(=O)CSc1ccc2c(c1)OCCO2)c1ccccc1
InChIKey: BUCPLBMMROPARX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 354.43, ALogP 3.5, HBA 5, HBD 0, PSA 62.56, QED 0.74
Compound (SMILES): Cn1c(=O)c2sccc2n(Cc2ccc(Br)cc2)c1=O
InChIKey: ZCVSZMXJYUWOSW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 351.23, ALogP 2.57, HBA 5, HBD 0, PSA 44, QED 0.71
Compound (SMILES): CCOC(=O)CSc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2C)s1
InChIKey: BADKMMLOHQTQQI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 382.42, ALogP 2.66, HBA 9, HBD 1, PSA 124.32, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cnc(-c3ccccc3)nc2N2CCCCC2)cc1
InChIKey: ZGTAJRXCMOHMGE-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 393.51, ALogP 4.28, HBA 5, HBD 0, PSA 63.16, QED 0.66
Compound (SMILES): COc1cccc(C2CC(=O)NC(SC)=C2C#N)c1
InChIKey: LSXPCXXYWVXMCA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.35, ALogP 2.4, HBA 4, HBD 1, PSA 62.12, QED 0.92
Compound (SMILES): Cc1ccc(Cc2nc(-c3cccc(C)c3)no2)cc1
InChIKey: USAMOGQFYDZGQP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 264.33, ALogP 3.94, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): CCOC(=O)CN=C(S)N(Cc1cccs1)C1CCCC1
InChIKey: AFPZQBPLIZXJHA-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 326.49, ALogP 3.34, HBA 4, HBD 1, PSA 41.9, QED 0.38
Compound (SMILES): Cc1ccccc1CS(=O)(=O)CCC(=O)NCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: YIHYXKAMVIXDAI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 464.03, ALogP 2.89, HBA 5, HBD 1, PSA 69.72, QED 0.62
Compound (SMILES): O=C1CSC(c2ccccc2Br)N1c1ccc(Cl)cn1
InChIKey: REKPIJZVDZZFPG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 369.67, ALogP 4.28, HBA 3, HBD 0, PSA 33.2, QED 0.79
Compound (SMILES): Cc1ccc(C(C(=O)NC2CCCCC2)N2CCC3(CC2)OCCO3)cc1
InChIKey: DOPRZTHWYUQJKW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.51, ALogP 3.32, HBA 4, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): COc1cc(OC)c(-c2nn3c(-c4cccnc4)nnc3s2)cc1OC
InChIKey: RSRLHSFBHKUWIP-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 369.41, ALogP 2.94, HBA 9, HBD 0, PSA 83.66, QED 0.53
Compound (SMILES): COC(=O)C(C)Sc1nc2c3ccccc3nc-2c(O)n1C
InChIKey: AHUSGBFDDSCOSJ-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 317.37, ALogP 2.43, HBA 7, HBD 1, PSA 77.24, QED 0.45
Compound (SMILES): c1cncc(CNc2c3c(nc4nnnn24)CCCC3)c1
InChIKey: OTNLDEGQWROYSS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 281.32, ALogP 1.41, HBA 7, HBD 1, PSA 80.89, QED 0.78