lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3cccs3)=NN2C(=O)CCC(=O)O)cc1
InChIKey: MQTLYRIPLSBFOX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 484.58, ALogP 5.45, HBA 6, HBD 1, PSA 87.79, QED 0.38
Compound (SMILES): Nc1c(NC2CCCCC2)c2ccccc2oc1=O
InChIKey: YFRHGJUZBYPRIZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 258.32, ALogP 3.12, HBA 4, HBD 2, PSA 68.26, QED 0.81
Compound (SMILES): CC(NC(=O)CSc1nnc(-c2cc3cc(Cl)ccc3o2)n1C)c1ccccc1
InChIKey: KILNTQSITAOYKX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.93, ALogP 4.85, HBA 6, HBD 1, PSA 72.95, QED 0.45
Compound (SMILES): CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2cccc(Cl)c2)CC1
InChIKey: JNZZLFUGPGMLDC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.89, ALogP 3.9, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)OCN1C(=O)c2ccccc2C1=O
InChIKey: FHIRMJYOKUDZCJ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11600 nM (pChEMBL 4.935999870300293)
Descriptors: MW 363.29, ALogP 3.04, HBA 4, HBD 0, PSA 63.68, QED 0.62
Compound (SMILES): Cc1cccc2nc(CSc3ccc(Cl)cc3)cn12
InChIKey: LCWVNAWOVHXFSG-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 288.8, ALogP 4.59, HBA 3, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): CCn1c(=O)c2cc(C(=O)N3CCCC3)sc2c2ccccc21
InChIKey: CEJYSJUIBXGONE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.42, ALogP 3.47, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)CCCCn2c(=O)[nH]c3ccccc3c2=O)cc1
InChIKey: WIKDROXNEUOCEQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 367.41, ALogP 2.51, HBA 5, HBD 2, PSA 93.19, QED 0.63
Compound (SMILES): CCCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCC(C)CC3)cc(C)c2c1
InChIKey: QLIOCPLACUJFCE-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 410.56, ALogP 4.41, HBA 4, HBD 2, PSA 74.33, QED 0.63
Compound (SMILES): COCCN1Cc2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C1=O
InChIKey: YTNBTJGBGISENI-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 459.52, ALogP 1.56, HBA 6, HBD 1, PSA 105.25, QED 0.67
Compound (SMILES): O=C(C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: AXUXJKABAZJEIN-SUYBVONHSA-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 621.53, ALogP 4.95, HBA 7, HBD 1, PSA 80.7, QED 0.38
Compound (SMILES): Cc1cccc(-c2cc3nc(C)cc(NCCCn4ccnc4)n3n2)c1
InChIKey: KJALCTZOIJBKFR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 346.44, ALogP 3.71, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O
InChIKey: FCQJEPASRCXVCB-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 314.23, ALogP 1.61, HBA 7, HBD 2, PSA 160.88, QED 0.49
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCCc3ccccc32)c1
InChIKey: ASODPKQCOZZCHO-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 484.62, ALogP 3.99, HBA 5, HBD 1, PSA 92.78, QED 0.6
Compound (SMILES): CC(OC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: YHHHQTCELCROTQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 481.34, ALogP 5.43, HBA 6, HBD 1, PSA 86.11, QED 0.37
Compound (SMILES): CCOC(=O)c1c(NC(C)=O)sc2c(OC)cccc12
InChIKey: YWXRVYOGFMDDRZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 293.34, ALogP 3.05, HBA 5, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): O=C(OCc1nc(O)c2c(-c3ccccc3)csc2n1)c1cccc([N+](=O)[O-])c1
InChIKey: XKZKTHHNPBZLRU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 407.41, ALogP 4.33, HBA 8, HBD 1, PSA 115.45, QED 0.3
Compound (SMILES): O=C(CC1SC(NN=C2CCCCCC2)=NC1=O)Nc1ccc(Br)cc1F
InChIKey: PZYAPSZKCPFZFB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 455.35, ALogP 4.21, HBA 5, HBD 2, PSA 82.92, QED 0.53
Compound (SMILES): Clc1c(-c2nnc3n2CCCCC3)sc2ccccc12
InChIKey: RRSKULFYMOHAAL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 303.82, ALogP 4.54, HBA 4, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: KXTJBNJXQHJBTB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.37, ALogP 3.17, HBA 5, HBD 2, PSA 114.23, QED 0.51
Compound (SMILES): O=C(O)CSc1c(O)nc2ccccc2c1O
InChIKey: QFXOENBFOOHHKT-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 251.26, ALogP 1.82, HBA 5, HBD 3, PSA 90.65, QED 0.72
Compound (SMILES): Cc1noc(COc2ccccc2OCC(O)CNC(C)(C)C)n1.Cl
InChIKey: IJFQPJLVRULPKP-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 335.4, ALogP 2.08, HBA 7, HBD 2, PSA 89.64, QED 0.76
Compound (SMILES): O=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1
InChIKey: VYYQZTZLQLVBJV-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 492.36, ALogP 4.03, HBA 7, HBD 1, PSA 107.88, QED 0.14
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1
InChIKey: HPGRGUQSCHFRKF-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 5399 nM (pChEMBL 5.269999980926514)
Descriptors: MW 508.69, ALogP 4.23, HBA 7, HBD 2, PSA 90.46, QED 0.45
Compound (SMILES): CC(C)CC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: NKRKVGQWHSMKTE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 453.64, ALogP 4.3, HBA 9, HBD 0, PSA 62.97, QED 0.42
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(SCc3cccnc3)nn2)c1
InChIKey: XUQGMGPHIVIFLM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 324.37, ALogP 3.74, HBA 6, HBD 0, PSA 81.81, QED 0.4
Compound (SMILES): C=CCn1c(=S)[nH]c2sc3c(c2c1=O)CCC3
InChIKey: SRKGQOMPUYHFAP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.37, ALogP 2.8, HBA 4, HBD 1, PSA 37.79, QED 0.67
Compound (SMILES): Fc1ccccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: VNNYASBHZWEYAF-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.36, ALogP 2.88, HBA 4, HBD 0, PSA 24.94, QED 0.87
Compound (SMILES): CCc1ccc(-c2csc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)cc1
InChIKey: BWFROWMJLCFTSS-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 449.53, ALogP 4.14, HBA 6, HBD 1, PSA 80.76, QED 0.63
Compound (SMILES): COc1ccc(-c2ccnc3nc(N4CCN(c5ccccc5)CC4)nn23)cc1
InChIKey: IGIHZEVHFLGLQF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.46, ALogP 3.13, HBA 7, HBD 0, PSA 58.79, QED 0.54
Compound (SMILES): Cc1sc2c(c1C)C(O)=C(C(=O)Nc1ccccc1)S(=O)(=O)N2C
InChIKey: XXAWYHRGGJFCLJ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.45, ALogP 3.01, HBA 5, HBD 2, PSA 86.71, QED 0.86
Compound (SMILES): N#C/C(=C(/O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1nc2ccccc2[nH]1
InChIKey: MEDIYMHXJNNJDR-CYVLTUHYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 502.94, ALogP 2.89, HBA 8, HBD 2, PSA 145.61, QED 0.3
Compound (SMILES): Cc1ccc2[nH]c(CCc3ccc(N)cc3)nc2c1.Cl
InChIKey: VHWOAXJMDPSMRG-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 251.33, ALogP 3.24, HBA 2, HBD 2, PSA 54.7, QED 0.7
Compound (SMILES): COc1ccccc1-n1c(C)nnc1SCC(=O)Nc1cc(C)cc(C)c1
InChIKey: GHMFUOUNYSJTHZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.49, ALogP 3.93, HBA 6, HBD 1, PSA 69.04, QED 0.65
Compound (SMILES): CCCn1nnc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)n1
InChIKey: RGAVJMMHZAYELJ-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 344.2, ALogP 2.8, HBA 6, HBD 1, PSA 81.93, QED 0.87
Compound (SMILES): Cn1c(=O)c2c(nc(SCc3ccc(F)cc3)n2C)n(C)c1=O
InChIKey: HGZQKVKWOSVDLJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 334.38, ALogP 1.4, HBA 7, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): CCCCN(CC)C(=O)CSc1nc2nnc(C)c-2c(N)n1-c1cccc(C)c1
InChIKey: VFFWMOXBWBCXOT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.56, ALogP 3.71, HBA 7, HBD 1, PSA 89.93, QED 0.45
Compound (SMILES): CCCCOC(=O)Nc1ccccc1C(=O)OC
InChIKey: QUOQOAOVSUKGTC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 251.28, ALogP 2.82, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): CC(C)OC(=O)CSc1nnc(-c2cnccn2)n1-c1ccc(Cl)cc1
InChIKey: FMRLGSGTOWQZDJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.87, ALogP 3.42, HBA 8, HBD 0, PSA 82.79, QED 0.47
Compound (SMILES): Cc1nc2nc(O)c3c(n2n1)N=C1CC(C)(C)CC(O)=C1C3c1ccc(F)cc1
InChIKey: VHRRSQKICPZTLT-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 393.42, ALogP 4.13, HBA 7, HBD 2, PSA 95.9, QED 0.65
Compound (SMILES): COc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)nc12.Cl
InChIKey: UROXQXLKAWEXBL-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 564.73, ALogP 5.04, HBA 7, HBD 0, PSA 83.05, QED 0.28
Compound (SMILES): Cc1cnc(NC(=O)Nc2ccc(Cl)cc2)s1
InChIKey: JWGAGOHCBBTLMN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.74, ALogP 3.75, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): O=C(CSc1ccc(-c2ccccn2)nn1)c1ccc(F)cc1
InChIKey: NPFFXTLUXFDJCM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.37, ALogP 3.65, HBA 5, HBD 0, PSA 55.74, QED 0.53
Compound (SMILES): Cc1cccc(N/C=C(\[N+](=O)[O-])S(=O)(=O)c2ccccc2)c1C
InChIKey: CTDPEMWLBIKSNI-LFIBNONCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.38, ALogP 3.26, HBA 5, HBD 1, PSA 89.31, QED 0.67
Compound (SMILES): Cc1ccc(NC(=S)N(CCCN2CCCC2)Cc2cccn2Cc2ccc(Cl)cc2)cc1
InChIKey: SCAPUKMLNDPVEH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 481.11, ALogP 6.18, HBA 3, HBD 1, PSA 23.44, QED 0.37
Compound (SMILES): Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(N2CCOCC2)c1C
InChIKey: QRGXILGBPGTIAD-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 340.4, ALogP 3.3, HBA 5, HBD 0, PSA 42.66, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1
InChIKey: VAJSHZPNHHWSOK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.47, ALogP 3.74, HBA 6, HBD 2, PSA 97.39, QED 0.69
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2cc(C)ccn2)c1
InChIKey: IKZGLWSMXOBACM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 450.58, ALogP 4.21, HBA 4, HBD 2, PSA 91.4, QED 0.63
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CCCN(c2nnc(-n3cccc3)s2)C1
InChIKey: XWTYOUOJJVCDTM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.49, ALogP 2.97, HBA 8, HBD 1, PSA 89.35, QED 0.65
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3nn[nH]n3)c3ccccc3n2)c(C)c1
InChIKey: FTGNTKYSUMCBFL-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 344.38, ALogP 3.28, HBA 5, HBD 2, PSA 96.45, QED 0.59
Compound (SMILES): COc1cc(C)ccc1OCCOc1ccccc1Cl
InChIKey: ADOQAMSUXMQJHL-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 292.76, ALogP 4.11, HBA 3, HBD 0, PSA 27.69, QED 0.75
Compound (SMILES): CCOc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CC2)cc1
InChIKey: WXABHBPPPYKCID-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 363.41, ALogP 4, HBA 4, HBD 0, PSA 59.75, QED 0.62
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCc3nc(-c4ccc(C)cc4)no3)CC2)cc1
InChIKey: WTPQTKDXXMRNLQ-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 406.49, ALogP 3.34, HBA 6, HBD 0, PSA 71.7, QED 0.63
Compound (SMILES): CCOCCOC(=O)C(C)Oc1ccc(Oc2nc(Cl)ccc2Cl)cc1
InChIKey: PCKCITKNINPHLL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.26, ALogP 4.53, HBA 6, HBD 0, PSA 66.88, QED 0.35
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2[N+](=O)[O-])c1
InChIKey: XFVPNMILOPSQEZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.37, ALogP 2.1, HBA 5, HBD 1, PSA 109.62, QED 0.66
Compound (SMILES): CCN(CCCNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O)c1ccccc1
InChIKey: SXTNWSISJGURIM-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 434.54, ALogP 2.54, HBA 5, HBD 2, PSA 83.44, QED 0.45
Compound (SMILES): COc1ccccc1N1C(=O)C2ON(c3ccccc3)C(c3ccc(N(C)C)cc3)C2C1=O
InChIKey: UUBLHKKQSQBZJU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 443.5, ALogP 3.81, HBA 6, HBD 0, PSA 62.32, QED 0.56
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NNc1ncc(C(F)(F)F)cc1Cl
InChIKey: HKKJZAZBBRQYEK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.24, ALogP 5.25, HBA 3, HBD 3, PSA 49.31, QED 0.29
Compound (SMILES): O=C(NCc1cccs1)c1cccn2c(=O)c3sccc3nc12
InChIKey: SMBNBDUVIZWQKC-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 341.42, ALogP 2.9, HBA 6, HBD 1, PSA 63.47, QED 0.62
Compound (SMILES): CCn1c(=O)c2c3c(sc2n2c(S)nnc12)CCC3
InChIKey: YDWIJABLXKWZDC-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.39, ALogP 1.9, HBA 7, HBD 1, PSA 52.19, QED 0.7
Compound (SMILES): O=C(CCn1cccc1)Nc1ccccc1F
InChIKey: JNBWZCZSUIQPAC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 232.26, ALogP 2.66, HBA 2, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): COc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2ccco2)cc1
InChIKey: NBWNCWLFFNCVBF-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 433.58, ALogP 5.83, HBA 3, HBD 2, PSA 53.43, QED 0.36
Compound (SMILES): COC(=O)C1(Cc2ccc(O)c(CC3OC3(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1
InChIKey: FWHAYHIGJSFGKO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 440.45, ALogP 2.8, HBA 8, HBD 3, PSA 125.82, QED 0.46
Compound (SMILES): COc1ccc(N2CCN(CC(=O)Nc3cc(C)on3)CC2)cc1.O=C(O)C(=O)O
InChIKey: CNFWBOYKJXKCPB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.39, ALogP 1.75, HBA 6, HBD 1, PSA 70.84, QED 0.9
Compound (SMILES): Cc1cc(C(=O)COC(=O)C2CC2)c(C)n1-c1ccc(F)cc1
InChIKey: HKGZQNDFWJGGFR-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 1957 nM (pChEMBL 5.710000038146973)
Descriptors: MW 315.34, ALogP 3.37, HBA 4, HBD 0, PSA 48.3, QED 0.63
Compound (SMILES): CCc1nn(C(C)C(=O)NCCc2ccc(OC)c(OC)c2)c(=O)c2cc3occc3n12
InChIKey: AAHQEVWTRLMJPC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.48, ALogP 2.74, HBA 8, HBD 1, PSA 100, QED 0.45
Compound (SMILES): CCCCN1C(=O)/C(=C/C=C2/CC(C)(C)CN2C)SC1=S
InChIKey: UAAVMQTUBLHHRK-AJDRMPRJSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 324.52, ALogP 3.78, HBA 4, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccccc1N1CCCCC1
InChIKey: PNIGNJADFNQPCZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.4, ALogP 4.24, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): COc1ccc(CN2C(=O)c3ccccc3C2C(=O)NC2CCCC(C)C2C)c(OC)c1
InChIKey: BGSDUYZDQCDMJD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.55, ALogP 4.34, HBA 4, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): COc1ccc(OCCn2c(=O)sc3ccccc32)cc1
InChIKey: LMIAQYDCNIBFFY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 301.37, ALogP 3.15, HBA 5, HBD 0, PSA 40.46, QED 0.73
Compound (SMILES): Cc1cccc(CSCCNC(=O)CCSc2ccccc2)c1
InChIKey: GQDLXWLACDHXOM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.53, ALogP 4.53, HBA 3, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): CC1(C(=O)NC(=S)NNC(=O)c2ccncc2)CCCCC1
InChIKey: UQPSCWHDNPZKCL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.42, ALogP 1.69, HBA 4, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): O=C(NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: YDAUPXMZSDTYOR-UNOMPAQXSA-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 570.48, ALogP 3.48, HBA 7, HBD 1, PSA 113.09, QED 0.51
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1ccc(C)cc1
InChIKey: LTYSHZLJVACBEJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.41, ALogP 3.27, HBA 3, HBD 3, PSA 79.46, QED 0.79
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1
InChIKey: HZHNOQGGZSOVNB-LDADJPATSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 25902.4 nM (pChEMBL 4.590000152587891)
Descriptors: MW 457.56, ALogP 3.81, HBA 6, HBD 0, PSA 79.29, QED 0.45
Compound (SMILES): COc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(C)cc2C)ccc1O
InChIKey: CNEAOBOAPPBZSD-XZZVZQAVSA-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 438.57, ALogP 4.32, HBA 5, HBD 3, PSA 82.03, QED 0.65
Compound (SMILES): CCc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccn3)CC2)s1
InChIKey: IMXUSHKRVFBHNO-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 374.47, ALogP 1.56, HBA 7, HBD 1, PSA 91.32, QED 0.83
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1NC(=O)CCN1CCSCC1
InChIKey: HMHPERNULMFPHQ-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 347.44, ALogP 2.33, HBA 5, HBD 2, PSA 74.43, QED 0.81
Compound (SMILES): CC(=O)N1C=Cc2c(c(C)c3c([nH]c4ccccc43)c2C)C1
InChIKey: CNBKZUVGEAKGEQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 290.37, ALogP 4.27, HBA 1, HBD 1, PSA 36.1, QED 0.66
Compound (SMILES): CC1SCC(=O)N(CC(=O)NC2CCCCC2)C1=O
InChIKey: WLIZQSDOIOHDNZ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 284.38, ALogP 0.93, HBA 4, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): CC(C)CN(C(=O)CSc1nnnn1-c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: ZWFSKGWPZSSYDF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.58, ALogP 1.53, HBA 10, HBD 2, PSA 144.79, QED 0.45
Compound (SMILES): CCC(=O)NCCc1nc2cc(NC(=O)Nc3ccccc3)ccc2n1C
InChIKey: UOLJSWBCJIDUEY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 365.44, ALogP 3.29, HBA 4, HBD 3, PSA 88.05, QED 0.63
Compound (SMILES): COc1ccc(Cn2c(SCC(=O)NCc3ccco3)nc3ccsc3c2=O)cc1
InChIKey: SDYFZLBGKNQASX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.53, ALogP 3.52, HBA 8, HBD 1, PSA 86.36, QED 0.33
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1ccc2c(c1)OCO2
InChIKey: MCLFVNOHPBCRHI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.72, ALogP 3.09, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): CCCOC(=O)c1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: GROCSHUQOZDEOU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.44, ALogP 5, HBA 6, HBD 1, PSA 77, QED 0.47
Compound (SMILES): Cc1cccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2c[nH]c3ccccc23)c1
InChIKey: DXXKPJRZKWKZMD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 441.52, ALogP 5.92, HBA 6, HBD 1, PSA 89.64, QED 0.2
Compound (SMILES): CN(C)/C=C/c1oc2ccc(O)cc2c1[N+](=O)[O-]
InChIKey: XEULJPQFOBUHGA-AATRIKPKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 248.24, ALogP 2.58, HBA 5, HBD 1, PSA 79.75, QED 0.67
Compound (SMILES): COc1ccc(Oc2nc(-c3ccccn3)ncc2OC)cc1
InChIKey: IBNUINLZXVLPRC-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 309.33, ALogP 3.35, HBA 6, HBD 0, PSA 66.36, QED 0.72
Compound (SMILES): Cc1ccccc1NC1=NN=C(c2ccccc2F)CS1
InChIKey: SVSVLBHIFZWSRG-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 299.37, ALogP 4.05, HBA 4, HBD 1, PSA 36.75, QED 0.91
Compound (SMILES): Cc1ccc(NC(Cc2cc(C)no2)c2ccccc2)cc1
InChIKey: UALGBQLSXAVNHJ-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 = 19848 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.38, ALogP 4.69, HBA 3, HBD 1, PSA 38.06, QED 0.74
Compound (SMILES): O=C(CCNC(=O)c1ccc(Br)o1)NCc1ccccc1Cl
InChIKey: VVWXCTAPKHDQGH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.65, ALogP 3.13, HBA 3, HBD 2, PSA 71.34, QED 0.8