lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O
InChIKey: FENGQNVVDWLKOH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 4432.7 nM (pChEMBL 5.349999904632568)
Descriptors: MW 420.47, ALogP 3.8, HBA 5, HBD 3, PSA 102.86, QED 0.54
Compound (SMILES): COc1ccc(N2C(=O)CC(C3CCCO3)C2=O)cc1
InChIKey: GHVBNWMNHPAMCU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.3, ALogP 1.75, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CCCCn1c(S)nnc1-c1nn(C)c(C)c1Cl
InChIKey: MLVYDAMMAXVCIA-UHFFFAOYSA-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 285.8, ALogP 2.73, HBA 6, HBD 1, PSA 48.53, QED 0.88
Compound (SMILES): Cc1c(SCCO)c(O)nc2cc3c(cc12)OCO3
InChIKey: BKSRQIVJSSRBNN-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 279.32, ALogP 2.06, HBA 6, HBD 2, PSA 71.81, QED 0.84
Compound (SMILES): COc1cc(OC)c(NC(=O)Nc2ccccc2OCc2cc(=O)n3cc(C)ccc3n2)cc1Cl
InChIKey: WOEIXVQPTOIDFY-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 494.94, ALogP 4.9, HBA 7, HBD 2, PSA 103.19, QED 0.38
Compound (SMILES): O=C(N1CCOCC1)C12CC3CC(C1)CC(C(=O)N1CCOCC1)(C3)C2
InChIKey: RMPGOQCQGLNKTE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.47, ALogP 1.29, HBA 4, HBD 0, PSA 59.08, QED 0.74
Compound (SMILES): COc1cc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc(Br)c1O
InChIKey: QTFNAXOPUSUNCJ-UKTHLTGXSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.29, ALogP 5.29, HBA 4, HBD 2, PSA 79.65, QED 0.58
Compound (SMILES): COc1nnc(-c2ccc(N3CCOCC3)c(NC(=O)c3ccccc3)c2)c2ccccc12
InChIKey: OOGQVWKHYDWTLU-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 440.5, ALogP 4.39, HBA 6, HBD 1, PSA 76.58, QED 0.5
Compound (SMILES): Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: ZZNAYFWAXZJITH-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 182.13, ALogP 0.88, HBA 4, HBD 2, PSA 106.46, QED 0.4
Compound (SMILES): CCn1c(C(=O)Nc2cc(Cl)ccc2C)cc2sc(Cl)cc21
InChIKey: MONZAQVAHJOIBU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.27, ALogP 5.59, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=C(Cn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1ccco1
InChIKey: GZWDIFYWSCRYFA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 387.46, ALogP 2.34, HBA 5, HBD 1, PSA 84.55, QED 0.7
Compound (SMILES): CN(C)C(CNC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1)c1ccco1
InChIKey: RKUHZYSPTPWIKJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.64, ALogP 3.9, HBA 5, HBD 1, PSA 82.86, QED 0.66
Compound (SMILES): COc1ccc(CN=C(S)NCc2ccc(OC)cc2)cc1
InChIKey: AEVPFOZAPNAKHW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.43, ALogP 3.28, HBA 3, HBD 2, PSA 42.85, QED 0.49
Compound (SMILES): COC(=O)c1sc(S(=O)(=O)Nc2ccc(Br)cc2)c(C(=O)OC)c1C
InChIKey: GSMAWMVXOWENPU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.32, ALogP 3.19, HBA 7, HBD 1, PSA 98.77, QED 0.71
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NCc2ccccn2)c1
InChIKey: WEMBDNKMMKZBAH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.36, ALogP 1.58, HBA 5, HBD 1, PSA 77.52, QED 0.88
Compound (SMILES): COCN(C#N)c1nc(OC)nc(OC)n1
InChIKey: TUWDPWSZHGLVHH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 225.21, ALogP -0.22, HBA 8, HBD 0, PSA 93.39, QED 0.39
Compound (SMILES): O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(Nc2ccccc2)cc1
InChIKey: BVXBOSFRFPTSOV-MSOLQXFVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.41, ALogP 4.26, HBA 3, HBD 3, PSA 78.43, QED 0.76
Compound (SMILES): Cl.OCCN1CCN(c2nc(NCc3ccco3)c3ccccc3n2)CC1
InChIKey: PFCSTTQHGUQBJZ-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 353.43, ALogP 1.95, HBA 7, HBD 2, PSA 77.66, QED 0.7
Compound (SMILES): O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccc(Cl)cc1
InChIKey: TVVROGLWGGJCOO-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 521.86, ALogP 4.65, HBA 3, HBD 1, PSA 66.48, QED 0.45
Compound (SMILES): Cc1ccnc(N2C(=O)c3ccccc3C2Nc2ccccc2Cl)c1
InChIKey: UDZJTGJVAXCZJB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.82, ALogP 4.81, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1OCC(N)=O
InChIKey: MPMVQBWCKIJTPK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.82, ALogP 2.01, HBA 5, HBD 3, PSA 135.79, QED 0.65
Compound (SMILES): CN1c2ccccc2C(O)=C(C(S)=Nc2ccccc2)S1(=O)=O
InChIKey: AFYAZUJOYKGCKI-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 346.43, ALogP 3.35, HBA 4, HBD 2, PSA 69.97, QED 0.5
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: CRMPZNSTPAHXRN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.51, ALogP 4.47, HBA 3, HBD 0, PSA 15.71, QED 0.61
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccccc1C)c1ccc(Cl)cc1
InChIKey: PIGJQUUFNNHSJF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 478.98, ALogP 4.33, HBA 6, HBD 1, PSA 92.78, QED 0.51
Compound (SMILES): CC12CCC(C(=O)NNc3ccccc3)(OC1=O)C2(C)C
InChIKey: HBUHISLAFDATEA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.35, ALogP 2.25, HBA 4, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): CCn1c(C(=O)Nc2ccsc2C(=O)OC)cc2sc(Cl)cc21
InChIKey: GUCSILSTFFWNIS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.87, ALogP 4.48, HBA 6, HBD 1, PSA 60.33, QED 0.69
Compound (SMILES): O=C(COC(=O)Cc1nnc(O)c2ccccc12)Nc1cccc(C(F)(F)F)c1
InChIKey: GBYDRELPCYDQHM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.33, ALogP 3.08, HBA 6, HBD 2, PSA 101.41, QED 0.63
Compound (SMILES): CCN(CC)c1ccc2nc3ccccc3[n+](CC)c2c1.[I-]
InChIKey: OTVHCDGZUKSAIY-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.39, ALogP 3.54, HBA 2, HBD 0, PSA 20.01, QED 0.54
Compound (SMILES): O=C(O)COCC(=O)NCc1csc2ccc(Cl)cc12
InChIKey: NLVJREWZOURCRM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 313.76, ALogP 2.27, HBA 4, HBD 2, PSA 75.63, QED 0.86
Compound (SMILES): Cc1cc(C)c2cc(CN(CCO)C(=O)Nc3ccc(Cl)cc3)c(O)nc2c1
InChIKey: MVWGWZINKBTODU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.88, ALogP 4.24, HBA 4, HBD 3, PSA 85.69, QED 0.6
Compound (SMILES): O=C1CC(Nc2ccc(N3CCOCC3)cc2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: ZQUSVGKGNRQLLY-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.4, ALogP 3.29, HBA 5, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): Cc1ccccc1CN1CCCNC1=O
InChIKey: NHWLZSZKXFAFJC-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 204.27, ALogP 1.91, HBA 1, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)C3CCC3)CC2)c1
InChIKey: JKPKYLXIPLAEDZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 272.39, ALogP 2.75, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COc1ccc(C(=O)C(OC(=O)c2ccc(C)c(NC(C)=O)c2)c2ccccc2)cc1
InChIKey: XDGSYEQPTFEGEM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.46, ALogP 4.74, HBA 5, HBD 1, PSA 81.7, QED 0.44
Compound (SMILES): COc1ccc(F)cc1CSc1nnnn1-c1ccc(O)cc1
InChIKey: XQBBOFPFBSCFQP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.36, ALogP 2.81, HBA 7, HBD 1, PSA 73.06, QED 0.72
Compound (SMILES): CNCCCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIKey: SSZGTOXSNXBUNZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.36, ALogP 3.73, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): O=C(CCC(=O)N1CC2CCCN2c2ccccc21)NCc1ccccc1F
InChIKey: CUWHYEOHXJNHIC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 381.45, ALogP 3.24, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): Cn1cc(C(=O)NC2CCCCCCC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21
InChIKey: GIDRFWCVEXAECG-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 445.59, ALogP 3.17, HBA 5, HBD 1, PSA 88.48, QED 0.78
Compound (SMILES): CCN1C(=O)/C(=C/c2cn(C)nc2C)SC1=S
InChIKey: YWLGVSLWJWQNLH-UITAMQMPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.38, ALogP 1.95, HBA 5, HBD 0, PSA 38.13, QED 0.61
Compound (SMILES): Cc1cc(N2CCCC2)ccc1/C=C1\NC(=S)N(C)C1=O
InChIKey: HYNICPDTWRKXAI-UVTDQMKNSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.42, ALogP 2.28, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): COC(=O)N1CCC2(CCN(Cc3ccc(C#N)cc3)CC2)CC1
InChIKey: MVVJWBNJBLIQCI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 327.43, ALogP 3, HBA 4, HBD 0, PSA 56.57, QED 0.84
Compound (SMILES): CCC(C)(C)NC(=O)c1ccc2c(c1)OCCO2
InChIKey: NQLRQDSDGYHHHH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 249.31, ALogP 2.38, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): COc1ccccc1CNC(=O)c1oc2c(c1C)-c1nn(Cc3ccc(Cl)cc3)cc1CC2
InChIKey: UMDSNMKCGZPNIT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 461.95, ALogP 5.19, HBA 5, HBD 1, PSA 69.29, QED 0.43
Compound (SMILES): Cc1cccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)c1
InChIKey: HIEKGGIFSRYTJJ-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 310.38, ALogP 4.66, HBA 3, HBD 3, PSA 72.77, QED 0.48
Compound (SMILES): COc1ccc(CN2CCCC(CNC(=O)c3ccc(F)cc3)C2)c(C)c1C
InChIKey: XUXNRAASKQBIJW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 384.5, ALogP 4.09, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): COc1ncnc2sc(-c3ccccc3)cc12
InChIKey: BJYRBACIIFXQTL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 242.3, ALogP 3.37, HBA 4, HBD 0, PSA 35.01, QED 0.69
Compound (SMILES): Cc1cccc(-c2nc(=S)c3c(n2Cc2ccco2)CCCC3)c1
InChIKey: HZTYBOXEGCOQIN-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 336.46, ALogP 5.11, HBA 4, HBD 0, PSA 30.96, QED 0.62
Compound (SMILES): Cc1cc2oc(C(=O)N(Cc3ccco3)C3CCS(=O)(=O)C3)cc(=O)c2cc1Cl
InChIKey: MQNQWYMWHPNTDB-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 435.89, ALogP 3.18, HBA 6, HBD 0, PSA 97.8, QED 0.62
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c1C
InChIKey: QKNXKHFZSJKCKJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.59, ALogP 3.15, HBA 5, HBD 1, PSA 90.55, QED 0.66
Compound (SMILES): CCOC(=O)C(=O)Nc1nnc(SCc2ccc(F)cc2)s1
InChIKey: ZUJWBLBMPCEVBJ-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 341.39, ALogP 2.47, HBA 7, HBD 1, PSA 81.18, QED 0.39
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2
InChIKey: NNMIRJLHHQZRDW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.44, ALogP 2.09, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): CC1C(=O)C(C)C(c2cccc(Br)c2)NC1c1cccc(Br)c1
InChIKey: QLAGUGWBFPPFDV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.18, ALogP 5.44, HBA 2, HBD 1, PSA 29.1, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1
InChIKey: KIXNRJWAHPJYTR-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 366.44, ALogP 3.98, HBA 3, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): COc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c1
InChIKey: UNQXLABZJJVUES-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 401.45, ALogP 2.08, HBA 8, HBD 2, PSA 111.28, QED 0.56
Compound (SMILES): CCn1cc(Br)c(C(=O)Nc2ccc(OC)cc2)n1
InChIKey: WVBIAOMRJKMWTB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.18, ALogP 2.93, HBA 4, HBD 1, PSA 56.15, QED 0.94
Compound (SMILES): CCOc1ccc(Cn2nnc3c(O)nc(C4CCN(C(=O)c5ccccc5)CC4)nc32)cc1
InChIKey: OKMHZUZUKUKPRT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 458.52, ALogP 3.39, HBA 8, HBD 1, PSA 106.26, QED 0.47
Compound (SMILES): COc1ccc2cnn(CCOc3ccccc3)c(=O)c2c1OC
InChIKey: HTOXAXZQDXYDFM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.35, ALogP 2.49, HBA 6, HBD 0, PSA 62.58, QED 0.7
Compound (SMILES): COc1ccccc1NC(=O)c1ccccc1NS(C)(=O)=O
InChIKey: OSGCMVGVVKRUOA-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 320.37, ALogP 2.32, HBA 4, HBD 2, PSA 84.5, QED 0.89
Compound (SMILES): Cc1ccc2nc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)sc2c1
InChIKey: JKCLAPQMZYIYSF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 412.47, ALogP 5.63, HBA 5, HBD 1, PSA 72.2, QED 0.39
Compound (SMILES): CCN(CC)CCC(c1ccc2c(c1)OCO2)c1c(O)cc(OC)cc1OC
InChIKey: ZGTCXQQGCBRQOO-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 387.48, ALogP 4, HBA 6, HBD 1, PSA 60.39, QED 0.7
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3cccc(OC)c3)ccc12
InChIKey: GSTRBBKDGUUEOB-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 424.45, ALogP 2.98, HBA 7, HBD 1, PSA 95.86, QED 0.56
Compound (SMILES): O=C(C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)N1CCOCC1
InChIKey: VNYRLLCKMWYZCO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.5, ALogP -0.36, HBA 6, HBD 0, PSA 88.62, QED 0.64
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCc2ccccc2C1
InChIKey: GPHPKJHEIHJLBO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 379.21, ALogP 2.45, HBA 5, HBD 0, PSA 81.27, QED 0.61
Compound (SMILES): COc1cc(OC)c(C2=Nc3ccc(Br)cc3C(c3ccccc3)N2CC(=O)NN)cc1OC
InChIKey: WOXLMHYSZVZUGW-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 525.4, ALogP 3.95, HBA 7, HBD 2, PSA 98.41, QED 0.28
Compound (SMILES): O=Cc1cn(Cc2cccc(F)c2)c2ccccc12
InChIKey: LOQNMLHIQHBGJV-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 253.28, ALogP 3.64, HBA 2, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CC(C)COc1cccc(-c2cc(C(=O)Nc3ccon3)c3ccccc3n2)c1
InChIKey: YAMBOUCIEFSIGE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.44, ALogP 5.18, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(CC(O)CO)CC1
InChIKey: YBFNUGGINKMXIN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.44, ALogP 1.45, HBA 6, HBD 2, PSA 79.23, QED 0.66
Compound (SMILES): CN(CCOc1ccccc1)C(=O)C1CCC(=O)N(CCCN2CCCC2=O)C1
InChIKey: UHVBVMFKMYHGMB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 401.51, ALogP 1.77, HBA 4, HBD 0, PSA 70.16, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc3c(c2)CCC3)c1
InChIKey: ABTSLNBOEDVOTC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 266.34, ALogP 4.13, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1cc(OC)cc(-c2nc(-c3ccc4c(c3)[nH]c(=O)n4C)no2)c1
InChIKey: ZTELYNZJJVRJMN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 352.35, ALogP 2.6, HBA 7, HBD 1, PSA 95.17, QED 0.61
Compound (SMILES): CC(C)CN1C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2C1=O
InChIKey: NAOZACIAFFAZNS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 336.39, ALogP 3.12, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CNC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: QUYDXJHETBSWEM-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 410.5, ALogP 3.73, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccccc1)c(=O)n2CC(=O)Nc1ccc(C)cc1C
InChIKey: QTWJULOXCZKDHX-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 518.64, ALogP 4.26, HBA 7, HBD 1, PSA 93.41, QED 0.4
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccccc3)CC2c2ccc([N+](=O)[O-])cc2)n1
InChIKey: MBOPZQVWRXHYQC-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 434.41, ALogP 3.71, HBA 8, HBD 0, PSA 136.77, QED 0.43
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIKey: KOAXTNKKEUXCCW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.2, ALogP 2.82, HBA 7, HBD 1, PSA 126.55, QED 0.38
Compound (SMILES): COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1
InChIKey: PJEKOFVZBJMKRM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 455.54, ALogP 2.25, HBA 5, HBD 2, PSA 108.57, QED 0.59
Compound (SMILES): CN(C)c1ccc(CN(C(=O)c2ccco2)C2CCS(=O)(=O)C2)cc1
InChIKey: WMALBCXDWQLYNG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 362.45, ALogP 2.18, HBA 5, HBD 0, PSA 70.83, QED 0.82
Compound (SMILES): O=c1cc(CSc2nnc(COc3ccccc3Cl)o2)nc2sccn12
InChIKey: FKJWPKBXMSIQMB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 406.88, ALogP 3.66, HBA 9, HBD 0, PSA 82.52, QED 0.45
Compound (SMILES): O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCO2
InChIKey: FRNKEXVVOKEGOK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 486.48, ALogP 3.16, HBA 7, HBD 1, PSA 103.4, QED 0.57
Compound (SMILES): COCCNC(=O)CSc1nc2cc(OC)c(OC)cc2c(=O)n1CCC1=CCCCC1
InChIKey: PBHDKSLDYQKHAM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.58, ALogP 3.16, HBA 8, HBD 1, PSA 91.68, QED 0.24
Compound (SMILES): CS(=O)(=O)N1CCC2(CCN(Cc3ccc(C#N)cc3)CC2)CC1
InChIKey: AURSRBAFRMWTLH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 347.48, ALogP 2.2, HBA 4, HBD 0, PSA 64.41, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(F)cc2)cc1
InChIKey: FFOGSNBVDUXFAY-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 321.37, ALogP 2.94, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): CCOC(=O)c1cnc(-n2cc(C)cn2)nc1Nc1ccccc1OCC
InChIKey: QNAGXCZHPXJXHT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.41, ALogP 3.29, HBA 8, HBD 1, PSA 91.16, QED 0.64
Compound (SMILES): COc1ccc2nc(NC(=O)Cn3cnc4c(=O)n(C)c(=O)n(C)c43)sc2c1
InChIKey: FRKYWAULXAQEAW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.42, ALogP 0.69, HBA 10, HBD 1, PSA 113.04, QED 0.54
Compound (SMILES): CCCCOC(=O)C(NC(=O)c1ccccc1)=C(C)C
InChIKey: NDRGGDPLOCOUHU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 275.35, ALogP 3.05, HBA 3, HBD 1, PSA 55.4, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: RZMLVIHXZGQADB-YLUGYNJDSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 745.96, ALogP 1.54, HBA 9, HBD 8, PSA 246.28, QED 0.08
Compound (SMILES): CCc1ccc(CNC(=O)CCCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
InChIKey: IDNAJCJQAGXMDR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 453.61, ALogP 4.08, HBA 4, HBD 1, PSA 71.41, QED 0.53
Compound (SMILES): CCCC(=O)c1c(NC)cc(C)oc1=O
InChIKey: PRRTVHSTVGMEKC-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 209.24, ALogP 1.97, HBA 4, HBD 1, PSA 59.31, QED 0.77