lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCCN=C(S)NC1CC2CCCC(C1)N2Cc1cccs1
InChIKey: WMNKEZCPEGKKRS-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 367.58, ALogP 3.55, HBA 4, HBD 2, PSA 36.86, QED 0.33
Compound (SMILES): Cc1sc2ncnc(Sc3ccccc3C(=O)Nc3ccccc3Cl)c2c1C
InChIKey: LNGPQXPVWLDELB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.97, ALogP 6.37, HBA 5, HBD 1, PSA 54.88, QED 0.39
Compound (SMILES): O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)c1ccccn1
InChIKey: WFRHFWGYIKABKP-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 334.38, ALogP 2.77, HBA 5, HBD 1, PSA 76.88, QED 0.78
Compound (SMILES): COc1ccc(CCn2c(C)cc(C(=O)CSc3nnnn3-c3ccccc3)c2C)cc1
InChIKey: PSEBWSHGDNBMOH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 447.56, ALogP 4.31, HBA 8, HBD 0, PSA 74.83, QED 0.28
Compound (SMILES): CCOC(=O)c1nc(-c2ccc(OC)c(OC)c2)cnc1C#N
InChIKey: PZPBNGVKXRPJJV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 313.31, ALogP 2.21, HBA 7, HBD 0, PSA 94.33, QED 0.78
Compound (SMILES): O=C1c2oc3ccccc3c(=O)c2C(c2cccc(O)c2)N1c1ccccn1
InChIKey: MAMKLLKTURPWDI-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 370.36, ALogP 3.64, HBA 5, HBD 1, PSA 83.64, QED 0.58
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2[nH]nc3ccccc23)c(C)n1CC1CCCO1
InChIKey: VNMVVAMUCHDYCT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.43, ALogP 3.2, HBA 6, HBD 1, PSA 86.21, QED 0.52
Compound (SMILES): COc1ccc(C(=O)C[n+]2ccc(-c3nnc4n3CCC4)cc2)cc1.[Br-]
InChIKey: CCJVJCMODDXGDN-UHFFFAOYSA-M
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 335.39, ALogP 2.07, HBA 5, HBD 0, PSA 60.89, QED 0.53
Compound (SMILES): Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCN3CCOCC3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: OUQGKBAYDZZSIA-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 476.66, ALogP 5.01, HBA 5, HBD 0, PSA 49.85, QED 0.61
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1csc(-c2ccncc2)n1
InChIKey: BJTINXXCVKUILA-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 349.34, ALogP 4.48, HBA 4, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)NCc2ccccc2Cl)cc1
InChIKey: GEZPFHJSPWQUNZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 351.86, ALogP 3.13, HBA 3, HBD 1, PSA 63.24, QED 0.87
Compound (SMILES): O=C(O)CCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: WXRVQNROAZAVKO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.75, ALogP 1.85, HBA 3, HBD 1, PSA 60.85, QED 0.92
Compound (SMILES): NNC(=O)c1ccc(COc2cccc3ccccc23)cc1
InChIKey: WMGAPIPYCFIIMD-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 292.34, ALogP 3.02, HBA 3, HBD 2, PSA 64.35, QED 0.44
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: FMNLRPIGMOWYHT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 313.35, ALogP 2.44, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): COC(=O)c1ccc(Sc2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc1
InChIKey: JPQRERFEGCTQDG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.51, ALogP 4.13, HBA 6, HBD 1, PSA 85.36, QED 0.61
Compound (SMILES): Cc1ccc(C)c(OCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1.Cl
InChIKey: FQPYGYUNXZLRQB-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 487.6, ALogP 3.11, HBA 6, HBD 1, PSA 73.32, QED 0.49
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccccc2)sc(C(N)=O)c1C
InChIKey: JGDABUBLLIOSLM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.35, ALogP 2.19, HBA 5, HBD 2, PSA 98.49, QED 0.84
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nnc(-c2ccccc2)s1
InChIKey: TWKAOPADBDMWOZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.85, ALogP 5.21, HBA 6, HBD 1, PSA 80.91, QED 0.5
Compound (SMILES): Cc1[nH]c2ccccc2c1N=Nc1ccc(F)cc1
InChIKey: ZHCNMEQEIOIASE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.28, ALogP 5.03, HBA 2, HBD 1, PSA 40.51, QED 0.62
Compound (SMILES): CCn1nc(C)cc1C(=O)Sc1cccc(Br)c1
InChIKey: ROBJUGYLCFSDHA-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 325.23, ALogP 3.91, HBA 4, HBD 0, PSA 34.89, QED 0.8
Compound (SMILES): Cc1ccc(CN=C(N)Nc2nc(C)cc(C)n2)cc1.Cl
InChIKey: HSLBSEVYUPPZMY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 269.35, ALogP 2.33, HBA 3, HBD 2, PSA 76.19, QED 0.66
Compound (SMILES): CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: VGFOMKWKGMVDBB-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 30290 nM (pChEMBL 4.519999980926514)
Descriptors: MW 420.51, ALogP 4.2, HBA 4, HBD 1, PSA 71.63, QED 0.61
Compound (SMILES): Cc1nc(-c2ccccc2)sc1-c1nc(-c2cccnc2)ncc1S(=O)(=O)c1ccccc1
InChIKey: UECCCIZNWUBYPC-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 470.58, ALogP 5.47, HBA 7, HBD 0, PSA 85.7, QED 0.34
Compound (SMILES): CC(Sc1ccc([N+](=O)[O-])cn1)C(=O)Nc1nccs1
InChIKey: YOOJVNQYTXCBDT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.36, ALogP 2.57, HBA 7, HBD 1, PSA 98.02, QED 0.52
Compound (SMILES): CCCC1=NN2C(=N)/C(=C\c3ccc(SCc4ccco4)o3)C(=O)N=C2S1
InChIKey: JKRNYSMGLKKINP-ULKQKBTCSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.49, ALogP 4.58, HBA 7, HBD 1, PSA 95.16, QED 0.56
Compound (SMILES): O=C1CCCc2ccccc2N1Cc1cccc(Cl)c1
InChIKey: FPQSQSYIVWZIFQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.77, ALogP 4.21, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): COc1ccc(-n2cc(CN3CCCC3)c(-c3cccc(F)c3)n2)cc1
InChIKey: VCFHSOOCBVZOEW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.43, ALogP 4.28, HBA 4, HBD 0, PSA 30.29, QED 0.69
Compound (SMILES): CCC(C)C(=O)Nc1nc2ccc(OC)cc2s1
InChIKey: AISXXXVGJITSPH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 4677 nM (pChEMBL 5.329999923706055)
Descriptors: MW 264.35, ALogP 3.29, HBA 4, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): CCC1=Nc2cc(C(=O)NCCCOC(C)C)ccc2Sc2ccccc21
InChIKey: XECAJGZPNVXVBJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.53, ALogP 5.23, HBA 4, HBD 1, PSA 50.69, QED 0.67
Compound (SMILES): CC(C)C(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1
InChIKey: DVAVXIYVPULRRE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 357.5, ALogP 2.23, HBA 4, HBD 3, PSA 87.3, QED 0.72
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCO2
InChIKey: WCMZGPVNVGMJDT-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 308.34, ALogP 3.11, HBA 4, HBD 0, PSA 51.13, QED 0.86
Compound (SMILES): Cc1ccccc1CN1CCN(C/C=C/c2ccccc2)CC1
InChIKey: DFOOSEXUUKKUER-YRNVUSSQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 306.45, ALogP 3.83, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cc1ccc(C)c(-n2c(S)nnc2-c2ccc3c(c2)OCO3)c1
InChIKey: UUUBHSDLUIDMLH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.39, ALogP 3.57, HBA 6, HBD 1, PSA 49.17, QED 0.73
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)S1
InChIKey: VAZUZWQSGGSYOE-SDQBBNPISA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 349.75, ALogP 3.62, HBA 5, HBD 2, PSA 96.61, QED 0.82
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)cn1C
InChIKey: DVNRYPIZPOQPFW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.49, ALogP 1.75, HBA 6, HBD 1, PSA 80.64, QED 0.76
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C
InChIKey: MRNNMSBRNAQTGR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.4, ALogP 1.99, HBA 5, HBD 1, PSA 73.1, QED 0.8
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CSc1nc2ccccc2[nH]1
InChIKey: RHZUDNCYNPRDGJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 3417 nM (pChEMBL 5.46999979019165)
Descriptors: MW 321.41, ALogP 4.33, HBA 3, HBD 2, PSA 61.54, QED 0.43
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nn1C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: WJCMARXADJORHB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.54, ALogP 4.84, HBA 8, HBD 1, PSA 120.02, QED 0.21
Compound (SMILES): COCC(C)NC(=O)c1cc(-c2ccc(O)cc2)on1
InChIKey: BOYDVUHHJJVJDC-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 276.29, ALogP 1.81, HBA 5, HBD 2, PSA 84.59, QED 0.87
Compound (SMILES): COc1ccc(-c2nc3c4ccccc4nc(O)n3n2)cc1
InChIKey: YWLPLPFQIZRBPX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 292.3, ALogP 2.66, HBA 6, HBD 1, PSA 72.54, QED 0.61
Compound (SMILES): CCN(CC)S(=O)(=O)N1CCC(C(=O)NCC2COc3ccccc3O2)CC1
InChIKey: QRRBNTKXVIFHSU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 411.52, ALogP 1.24, HBA 5, HBD 1, PSA 88.18, QED 0.73
Compound (SMILES): Cl.O=C(CCN1Cc2ccccc2C1)c1ccc2c(c1)OCCO2
InChIKey: PIYVERAPOAZRBM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.37, ALogP 3.05, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): O=C(N1CCC(n2nc(-c3ccccc3)oc2=O)CC1)C1(c2ccc(Cl)cc2)CC1
InChIKey: CREWBZNTQFJRTK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 423.9, ALogP 4.05, HBA 5, HBD 0, PSA 68.34, QED 0.63
Compound (SMILES): CCN1C(=O)/C(=C/C=C2/SCCN2C)SC1=S
InChIKey: WBOILOFIBGGYFC-MVTUOISNSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.45, ALogP 2.27, HBA 5, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3cccc(C(=O)N4CCN(C)CC4)c3)n2)cc1
InChIKey: ZRNDZCKDRSBFSE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.52, ALogP 2.25, HBA 6, HBD 1, PSA 87.54, QED 0.65
Compound (SMILES): CO/C(O)=C1\C(C)=NC(=S)N(C(C)=O)C1c1ccccc1
InChIKey: UBQMRCXMRUPLFK-WYMLVPIESA-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 304.37, ALogP 2.75, HBA 4, HBD 1, PSA 62.13, QED 0.67
Compound (SMILES): CN1CCN(C(=S)NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1
InChIKey: AXKBRGLGTKIITM-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 412.54, ALogP -0.03, HBA 6, HBD 1, PSA 82.19, QED 0.7
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1coc2ccccc2c1=O
InChIKey: OGYNCFIGSDEPCK-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 314.32, ALogP 2.21, HBA 5, HBD 2, PSA 102.4, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(Cl)cc3s2)cc1C.Cl
InChIKey: LQNUHTIPORPMLC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 401.96, ALogP 5.17, HBA 4, HBD 0, PSA 36.44, QED 0.57
Compound (SMILES): CC(C)(C)c1ccccc1NC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
InChIKey: AIRGEBDQLAFEBV-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 362.43, ALogP 3.81, HBA 4, HBD 2, PSA 71.33, QED 0.73
Compound (SMILES): CC1CCCC(C)N1C(=O)CSCc1ccc(Cl)cc1
InChIKey: CWUJOEULFWYDMK-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 311.88, ALogP 4.36, HBA 2, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)NC2CCS(=O)(=O)C2)cc1
InChIKey: JQSVJWDWKIOUGI-HMAPJEAMSA-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 509.54, ALogP 3.24, HBA 7, HBD 2, PSA 148.62, QED 0.28
Compound (SMILES): CCCn1c(-c2cccs2)nc2ccccc21
InChIKey: KVWROADNCYIZDV-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 242.35, ALogP 4.17, HBA 3, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)CCCSc2nc3ccccc3[nH]2)cc1
InChIKey: VWPJGPRVHZJKCW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 325.44, ALogP 4.38, HBA 3, HBD 2, PSA 57.78, QED 0.52
Compound (SMILES): Cc1cccc(CN2CCCC(C(=O)c3ccc(C(F)(F)F)cc3)C2)n1
InChIKey: STFJYSISTVLIAU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.4, ALogP 4.5, HBA 3, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): CCN1CC2([N+](=O)[O-])C=CC(=O)C([N+](=O)[O-])(C1)C2CC(=O)c1ccccc1
InChIKey: QEYYRLFQAWSBIA-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 373.37, ALogP 1.38, HBA 7, HBD 0, PSA 123.66, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)COC(=O)c2[nH]nc3ccccc23)no1
InChIKey: RDFQLMLGLQFELN-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 300.27, ALogP 1.65, HBA 6, HBD 2, PSA 110.11, QED 0.71
Compound (SMILES): CN(C)C(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: QSQSCHKVSYEVPH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 372.49, ALogP 2.5, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): CNc1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: HMRFBSJXLDMJAC-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 92094 nM (pChEMBL 4.039999961853027)
Descriptors: MW 246.27, ALogP 0.21, HBA 5, HBD 3, PSA 92.91, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)COC(=O)CCc2nc(O)c3ccccc3n2)cc1
InChIKey: SZPWAJWYWDXZFV-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 407.47, ALogP 3.75, HBA 6, HBD 2, PSA 101.41, QED 0.6
Compound (SMILES): COC(=O)c1cc(NC2c3ncccc3C(=O)N2Cc2ccccc2)cc(C(=O)OC)c1
InChIKey: KYOYDVGDJGSSGE-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 431.45, ALogP 3.42, HBA 7, HBD 1, PSA 97.83, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NNCC(=O)Nc3cc(F)ccc3F)C2)cc1
InChIKey: ZFFCKTJQBMDDCR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.51, ALogP 1.93, HBA 5, HBD 3, PSA 107.61, QED 0.54
Compound (SMILES): O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)c(Cl)c1)NCc1ccco1
InChIKey: LGIORVGRNLSSMK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.91, ALogP 3.6, HBA 6, HBD 2, PSA 104.54, QED 0.5
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(-c2ccco2)on1
InChIKey: DXBYQRJSCQFVHC-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.69, ALogP 3.84, HBA 4, HBD 1, PSA 68.27, QED 0.79
Compound (SMILES): N#C/C(=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)C(N)=O
InChIKey: JVXKSULQXWMRDS-FLIBITNWSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 331.35, ALogP 1.15, HBA 5, HBD 2, PSA 126.19, QED 0.61
Compound (SMILES): CC1CCCC(NC(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)C1C
InChIKey: QFCMWBXCYIESJC-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 373.52, ALogP 3.78, HBA 4, HBD 2, PSA 66.89, QED 0.78
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)cc2)no1
InChIKey: KNQPKEVBCQQNTM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 523.62, ALogP 2.16, HBA 8, HBD 3, PSA 150.71, QED 0.4
Compound (SMILES): COc1ccc(CNC(=O)CN(CCC(C)C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: SKLUBZJWUHCWEU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.57, ALogP 2.82, HBA 6, HBD 1, PSA 94.17, QED 0.58
Compound (SMILES): CCc1ccc(-c2nc(CN3CCC(C(=O)NCc4ccc(F)cc4)CC3)c(C)o2)cc1
InChIKey: VHENOIKYYDCJNM-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 435.54, ALogP 4.88, HBA 4, HBD 1, PSA 58.37, QED 0.57
Compound (SMILES): CC(NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)c1ccccc1
InChIKey: VFIALPUYBASCKA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.34, ALogP 2.92, HBA 6, HBD 1, PSA 103.2, QED 0.55
Compound (SMILES): COC(=O)c1ccccc1N=Nc1c(N)n[nH]c1N
InChIKey: DOAWSVWPYCYVDI-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 260.26, ALogP 1.78, HBA 7, HBD 3, PSA 131.74, QED 0.57
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3cccc4ccccc34)CC2c2ccccc2O)n1
InChIKey: DDHXAPCCOMTKHJ-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 455.47, ALogP 4.66, HBA 7, HBD 1, PSA 113.86, QED 0.35
Compound (SMILES): CCN(CC)C(=O)c1cc(Cl)ccn1
InChIKey: RXQILWMQVLDJJG-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 212.68, ALogP 2.22, HBA 2, HBD 0, PSA 33.2, QED 0.77
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1nc2c(s1)CCCC2
InChIKey: VGUPKMONIYFBLG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.57, ALogP 3.05, HBA 6, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIKey: XMUGRPOELPVXTE-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 285.33, ALogP 1.82, HBA 5, HBD 1, PSA 63.47, QED 0.75
Compound (SMILES): c1csc(-c2nnc(Cc3cccc4ccccc34)o2)c1
InChIKey: YFQNZICTOUKIHD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 292.36, ALogP 4.54, HBA 4, HBD 0, PSA 38.92, QED 0.56
Compound (SMILES): C=CCn1c(=O)c(C(=O)Nc2ncccc2O)c(O)c2ccccc21
InChIKey: YYWXIGJMNGNRJW-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 337.34, ALogP 2.25, HBA 6, HBD 3, PSA 104.45, QED 0.63
Compound (SMILES): Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2C)cc1
InChIKey: ZKCKMCAVICLBMA-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 501.61, ALogP 4.78, HBA 5, HBD 2, PSA 91.65, QED 0.35
Compound (SMILES): O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: CGUZEDVLWXKMNC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.99, ALogP 3.88, HBA 4, HBD 0, PSA 60.93, QED 0.55
Compound (SMILES): Cc1c(NS(=O)(=O)c2cc(C(=O)OCC(=O)N3CCC(C)CC3)ccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIKey: RRSWQLMAABCHIM-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 561.06, ALogP 3.35, HBA 8, HBD 1, PSA 119.71, QED 0.44
Compound (SMILES): C=CCOc1ccc(CN(C)Cc2nc(O)c3ccc(C(F)(F)F)cc3n2)cc1
InChIKey: RJBKJWQOGJJOPG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.4, ALogP 4.55, HBA 5, HBD 1, PSA 58.48, QED 0.59
Compound (SMILES): N#C/C(=C(/O)COc1ccccc1)c1nnc2n1CCCCC2
InChIKey: ZDFIAPSOOAXTIB-PFONDFGASA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.36, ALogP 2.88, HBA 6, HBD 1, PSA 83.96, QED 0.69
Compound (SMILES): c1cc2c(cn1)cnc1cscc12
InChIKey: OHDFAXVXAMAICU-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 11775 nM (pChEMBL 4.929999828338623)
Descriptors: MW 186.24, ALogP 2.84, HBA 3, HBD 0, PSA 25.78, QED 0.54
Compound (SMILES): COC(=O)c1cc2n(n1)CCN(Cc1ccccc1F)C2=O
InChIKey: MQSVICKTFXDDDG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.29, ALogP 1.46, HBA 5, HBD 0, PSA 64.43, QED 0.81
Compound (SMILES): CC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)n1cc(Cl)cn1
InChIKey: SRFXZBVHYQPYLN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 484.95, ALogP 0.15, HBA 11, HBD 2, PSA 148.13, QED 0.41
Compound (SMILES): Cc1cccnc1NC(=O)Nc1ccccc1
InChIKey: IKDYBHFQQDWWKB-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 227.27, ALogP 3.03, HBA 2, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): CC1(C)NC(=O)N(CCCCOc2ccc(Cl)cc2C=O)C1=O
InChIKey: CTWSMHBQWNAPNO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.79, ALogP 2.64, HBA 4, HBD 1, PSA 75.71, QED 0.47
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c(C)n(N2C(=O)CSC2=S)c1C
InChIKey: YHHKGTMMDCCQAS-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 370.45, ALogP 1.95, HBA 8, HBD 0, PSA 77.84, QED 0.58
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2ncnc3ccccc23)sc(C)c1C
InChIKey: QWJYMEPZRKKZEZ-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 401.51, ALogP 4.22, HBA 7, HBD 1, PSA 81.18, QED 0.38
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)CC1
InChIKey: QWJGCDQGYXMDKA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.56, ALogP 2.13, HBA 6, HBD 1, PSA 100.95, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)COC(=O)/C=C/c2ccc(Cl)cc2Cl)c1
InChIKey: RMSDORZNRMFFFA-SOFGYWHQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 380.23, ALogP 4.2, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): Br.O=C1SC(SC(=Nc2ccccc2)Nc2ccccc2)C(=O)N1c1ccccc1
InChIKey: SNAHNQDAIGSESF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.53, ALogP 5.75, HBA 5, HBD 1, PSA 61.77, QED 0.43
Compound (SMILES): O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1cccc(F)c1
InChIKey: GCZGNDLALFKWBY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.44, ALogP 4.09, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): CCOCC(=O)Nc1nnc(COCC)s1
InChIKey: CRSLCYNGWLWINX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 245.3, ALogP 1.05, HBA 6, HBD 1, PSA 73.34, QED 0.78