lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(-n2c(C)ccc2-c2ccccc2)cc1
InChIKey: MFKNZZWXJUUFHF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.35, ALogP 4.24, HBA 3, HBD 0, PSA 31.23, QED 0.68
Compound (SMILES): Nc1nnc2c(n1)CCCC2
InChIKey: KXHIWWKCYUHDPK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 150.18, ALogP 0.33, HBA 4, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): Cc1ccc(Cn2cccc(-c3nc4ccccc4s3)c2=O)cc1
InChIKey: DCDKMESAFQTANT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 332.43, ALogP 4.48, HBA 4, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1ccc(-c2csc(-c3ccccc3)n2)cc1
InChIKey: IHRYZMMCMOEDAV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.46, ALogP 5.43, HBA 4, HBD 2, PSA 79.29, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(C(=S)N2CCN(c3ccccc3)CC2)cc1
InChIKey: PLPRIZMVZUBKHI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.54, ALogP 4.03, HBA 3, HBD 0, PSA 9.72, QED 0.75
Compound (SMILES): COc1cc(N=Nc2c(O)nc3ccccc3c2O)c(OC)cc1N=Nc1ccccc1
InChIKey: DHQPPOYLOLLOCW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.44, ALogP 6.49, HBA 9, HBD 2, PSA 121.25, QED 0.34
Compound (SMILES): CC(C)C(CCN1C(=O)c2ccccc2C1=O)c1ccco1
InChIKey: QPVNLIQYNOWGTK-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 13428 nM (pChEMBL 4.869999885559082)
Descriptors: MW 297.35, ALogP 3.71, HBA 3, HBD 0, PSA 50.52, QED 0.79
Compound (SMILES): CCc1ccc2c(c1)cc(CN(C(S)=Nc1cccc(C)c1)C1CC1)c1nnnn12
InChIKey: VBZAXIFKWQVMOM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.55, ALogP 4.73, HBA 5, HBD 1, PSA 58.68, QED 0.29
Compound (SMILES): Cc1c(N2C(=O)/C(=C\c3ccc(N(C)C)cc3)N(C)C2=S)c(=O)n(-c2ccccc2)n1C
InChIKey: KSSFYUBKFPEFLX-HMMYKYKNSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 447.56, ALogP 3.15, HBA 6, HBD 0, PSA 53.72, QED 0.45
Compound (SMILES): COc1ccc(CCn2c(NN=C3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIKey: VURDQIBBVCAVAT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 410.48, ALogP 2.41, HBA 8, HBD 2, PSA 106.3, QED 0.61
Compound (SMILES): O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: YFVDYOVBQMKQBK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 535.67, ALogP 3.21, HBA 6, HBD 1, PSA 88.18, QED 0.43
Compound (SMILES): CCOC(=O)COn1c(=O)c(-c2cccs2)[n+]([O-])c2ccccc21
InChIKey: VUHZMDBVQNBNIK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.36, ALogP 1.36, HBA 7, HBD 0, PSA 84.47, QED 0.4
Compound (SMILES): O=c1oc2c(CN3CCN(CCO)CC3)c(O)ccc2cc1-c1ccccn1
InChIKey: ZPPPXNDLBGFMNT-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.43, ALogP 1.67, HBA 7, HBD 2, PSA 90.04, QED 0.65
Compound (SMILES): COc1cccc(CC2(CO)CCCN(Cc3ccccc3-c3ccco3)C2)c1
InChIKey: BIYPQECYHGGIJC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92456 nM (pChEMBL 4.033999919891357)
Descriptors: MW 391.51, ALogP 4.77, HBA 4, HBD 1, PSA 45.84, QED 0.63
Compound (SMILES): COc1ccc2c(c1)C(=C(C#N)C#N)C(=O)N2CCc1ccccc1
InChIKey: BLNGJDYGUUGBOH-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.36, ALogP 3.09, HBA 4, HBD 0, PSA 77.12, QED 0.64
Compound (SMILES): CCOc1ccc(N(C(=O)/C=C/C(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2ccccc2C)cc1
InChIKey: LDACFLGZTYGMTD-ISLYRVAYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 530.63, ALogP 5.02, HBA 6, HBD 2, PSA 113.77, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc(Br)cc2)cc1
InChIKey: AJBRGTNOAPZBPH-MDZDMXLPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 381.25, ALogP 2.91, HBA 4, HBD 2, PSA 89.26, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)/C=C/c2cccs2)n1
InChIKey: NDCQNOSPHOIKSV-BQYQJAHWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.32, ALogP 3.1, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)NNC(=O)c1cccnc1
InChIKey: YTBWCFUTANFPRB-GDNBJRDFSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 491.39, ALogP 2.9, HBA 6, HBD 2, PSA 91.4, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: GJCMPSFDXTZWFO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 491.55, ALogP 1.51, HBA 8, HBD 2, PSA 152.94, QED 0.42
Compound (SMILES): CC(C)(O)C(=O)N=Nc1c(O)[nH]c2ccccc12
InChIKey: MLNNMNOOJPNTDZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 247.25, ALogP 2.25, HBA 4, HBD 3, PSA 98.04, QED 0.71
Compound (SMILES): Cc1cccc2c1NC(=O)/C2=C\C(=O)c1cccs1
InChIKey: CUXJHQSDEDMQMM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 269.32, ALogP 3.27, HBA 3, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSc3c[nH]nn3)sc2c1
InChIKey: DHRVKNBIBLNVAG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 335.41, ALogP 2.54, HBA 7, HBD 2, PSA 92.79, QED 0.67
Compound (SMILES): NNC(=O)c1nn(-c2ccc(Cl)cc2)cc1O
InChIKey: BOXSGZRAFPBQHN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.66, ALogP 0.83, HBA 5, HBD 3, PSA 93.17, QED 0.42
Compound (SMILES): CCn1c(-c2cccs2)nc2ccccc21
InChIKey: MODUAZNRGDRCNF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 228.32, ALogP 3.78, HBA 3, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(C(c2ccccc2Cl)c2nnnn2C(C)(C)C)CC1.Cl
InChIKey: JNXAICPXKQMTEB-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 440.98, ALogP 4, HBA 7, HBD 0, PSA 59.31, QED 0.6
Compound (SMILES): CC(C)c1nc(SCC(=O)c2ccc(F)cc2)c2ccccc2n1
InChIKey: JONSZNRJFUOKMD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 340.42, ALogP 4.87, HBA 4, HBD 0, PSA 42.85, QED 0.38
Compound (SMILES): O=C(COC(=O)COc1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: NJHSJQIEBNIAKZ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 477.5, ALogP 2.33, HBA 8, HBD 1, PSA 145.15, QED 0.33
Compound (SMILES): CCCCn1nc(NC(=O)c2cccs2)c2cc3cc(OC)ccc3nc21
InChIKey: UHPDUCVWPKCZPL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.47, ALogP 4.71, HBA 6, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): CCC(C)Nc1nc(N)c([N+](=O)[O-])c(Nc2cc(OC)ccc2OC)n1
InChIKey: PRNSIJYOJBHTBQ-UHFFFAOYSA-N
Target: Vacuolar aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P14904
Assay: PUBCHEM_BIOASSAY: Confirmatory Cherry Pick 3 SAR Dose Response Multiplex in TOR pathway GFP-fusion proteins for Saccharomyces cerevisiae, specifically LAP4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1873, AID1908, AID2023, AID2271, AID2621, AID2745, AID2757]
Measurement: EC50  37310 nM (pChEMBL 4.427999973297119)
Descriptors: MW 362.39, ALogP 2.94, HBA 9, HBD 3, PSA 137.46, QED 0.48
Compound (SMILES): CCN(CC)P(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(N(C)C)cc1NC(=O)c1ccco1
InChIKey: OCQYRCACOUHQPZ-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 508.48, ALogP 5.89, HBA 4, HBD 2, PSA 77.82, QED 0.35
Compound (SMILES): CCOC(=O)c1c(NC2=NS(=O)(=O)c3ccccc32)sc2c1CCCCC2
InChIKey: UTRLHDAXFSOHSP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 404.51, ALogP 3.75, HBA 6, HBD 1, PSA 84.83, QED 0.62
Compound (SMILES): O=C(/C=C/Nc1ccc(F)c(Cl)c1)c1ccco1
InChIKey: GESLARNEPMRIAU-AATRIKPKSA-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 265.67, ALogP 3.88, HBA 3, HBD 1, PSA 42.24, QED 0.67
Compound (SMILES): N#CC1=C(N)Oc2cc(O)ccc2C1c1cccs1
InChIKey: VAIWHJBXUXCDIR-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 270.31, ALogP 2.67, HBA 5, HBD 2, PSA 79.27, QED 0.83
Compound (SMILES): COc1ccc(C(c2nnnn2CC2CCCO2)N2CCN(c3cccc(C)c3C)CC2)cc1.Cl
InChIKey: XMNJLGKHPQFVPA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.6, ALogP 3.39, HBA 8, HBD 0, PSA 68.54, QED 0.53
Compound (SMILES): COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C(C)C)c3ccccc32)S1
InChIKey: XEEKCSCMCXWVAF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.63, ALogP 4.54, HBA 8, HBD 0, PSA 72.91, QED 0.36
Compound (SMILES): CCC1=NN2C(=N)/C(=C\c3ccc(SCc4ccco4)o3)C(=O)N=C2S1
InChIKey: BQLBXGYOYZGYER-LRVNMVSOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.46, ALogP 4.19, HBA 7, HBD 1, PSA 95.16, QED 0.61
Compound (SMILES): Cc1ccc(-c2nnc3ccc(SC(C)C(=O)O)nn23)cc1
InChIKey: JAMKGUQXTQHPSZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 314.37, ALogP 2.66, HBA 6, HBD 1, PSA 80.38, QED 0.75
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2Nc2ccc3[nH]c(O)nc3c2)n1
InChIKey: MHMFKLGVIYTENA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 371.4, ALogP 3.76, HBA 7, HBD 3, PSA 104.54, QED 0.45
Compound (SMILES): CCCn1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)nc2ccccc21
InChIKey: QAZNHJGBVYATQW-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 432.57, ALogP 3.55, HBA 6, HBD 1, PSA 84.3, QED 0.65
Compound (SMILES): CCCC1CC(C)(c2csc(Nc3ccc(OCC)cc3)n2)OC1=O
InChIKey: SOCOMGZVYZHSDB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.48, ALogP 4.86, HBA 6, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccc(F)cc1Cl
InChIKey: TVEMCWDCOUVOPM-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 369.01, ALogP 4.59, HBA 2, HBD 1, PSA 49.93, QED 0.64
Compound (SMILES): COc1cc(CNn2c(C)nnc2S)cc(Cl)c1OCc1ccc(F)cc1
InChIKey: DESWCCPGDMZKMJ-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 408.89, ALogP 4, HBA 7, HBD 2, PSA 61.2, QED 0.58
Compound (SMILES): Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1-c1ccccc1
InChIKey: SGUDOLPTULDWPK-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 324.45, ALogP 3.65, HBA 5, HBD 1, PSA 41.68, QED 0.94
Compound (SMILES): O=C(NNc1nc2ccccc2s1)Nc1ccccc1
InChIKey: SYNQUXOYTFXISC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 284.34, ALogP 3.44, HBA 4, HBD 3, PSA 66.05, QED 0.65
Compound (SMILES): N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCC2
InChIKey: CBSZVPKUGQCGOE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 303.3, ALogP 2.86, HBA 6, HBD 1, PSA 109.17, QED 0.69
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(C)cc2c1N
InChIKey: SMKHWBBDIZIBLD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 218.26, ALogP 2.24, HBA 3, HBD 2, PSA 68.11, QED 0.76
Compound (SMILES): CCOC(=O)c1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIKey: XXIWFCOIDPHWQN-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 313.38, ALogP 3.6, HBA 4, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(NC(=O)c4ccco4)cc3)nc2c1
InChIKey: NIMJHEAIMDHTQT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.35, ALogP 4.38, HBA 3, HBD 2, PSA 70.92, QED 0.59
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)COc2ccc(Cl)cc2Cl)c1
InChIKey: RLRGTTLJIJLKIF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.29, ALogP 4.11, HBA 3, HBD 3, PSA 62.72, QED 0.31
Compound (SMILES): CCOC(=O)c1c(C)oc2c(F)c(F)c(F)c(F)c2c1=O
InChIKey: APHVYXJZVANHDP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.2, ALogP 2.83, HBA 4, HBD 0, PSA 56.51, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2cccc(F)c2)cn1
InChIKey: AQWIPMQPIPJGHQ-FNORWQNLSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 272.28, ALogP 2.88, HBA 3, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): CCC(=O)c1ccc(Oc2ccc(C(=O)c3ccc(C)cc3)cc2[N+](=O)[O-])cc1
InChIKey: SOLFDLCGOPQKFA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 389.41, ALogP 5.52, HBA 5, HBD 0, PSA 86.51, QED 0.3
Compound (SMILES): COC(=O)c1c(NC(C)=O)sc(Cc2ccccc2)c1C
InChIKey: QSNASKZXAYHZGL-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.38, ALogP 3.39, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc(C)c1-c1ccccc1
InChIKey: JHWIGFNRLAPJKR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.53, ALogP 6.12, HBA 6, HBD 1, PSA 81.43, QED 0.36
Compound (SMILES): Cc1cccc(OCc2nc(C#N)c(N3CC(C)CC(C)C3)o2)c1
InChIKey: LKFDEPSBDNIXSM-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 325.41, ALogP 3.92, HBA 5, HBD 0, PSA 62.29, QED 0.85
Compound (SMILES): COc1ccc(-c2nc(-c3ccc4c(c3)OCO4)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: YOZXNYCRIMHVKQ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4715 nM (pChEMBL 5.329999923706055)
Descriptors: MW 400.43, ALogP 5.16, HBA 5, HBD 1, PSA 65.6, QED 0.5
Compound (SMILES): Cl.Oc1ccc(C(c2nnnn2C2CCCC2)N2CCc3ccccc3C2)cc1
InChIKey: URSKKBYNXQNSMI-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 375.48, ALogP 3.64, HBA 6, HBD 1, PSA 67.07, QED 0.75
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NCCC3=CCCCC3)c(C)o2)cc1
InChIKey: AOHMMEBLWDBNPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 416.54, ALogP 3.91, HBA 5, HBD 1, PSA 87.42, QED 0.49
Compound (SMILES): Cn1c(/C(C#N)=C/Nc2ccccn2)nc2ccccc21
InChIKey: UGVDXDRUTZMVSM-VAWYXSNFSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 275.31, ALogP 2.94, HBA 5, HBD 1, PSA 66.53, QED 0.75
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1ccc(C(=O)c2ccccc2)o1
InChIKey: IUIBKDKWQPVVPJ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2245 nM (pChEMBL 5.650000095367432)
Descriptors: MW 307.31, ALogP 3.47, HBA 4, HBD 2, PSA 79.54, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CCCCC3)cc1
InChIKey: PCAAPIJWXOJZEZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.5, ALogP 4.38, HBA 4, HBD 3, PSA 95.5, QED 0.63
Compound (SMILES): CCCc1cc(-c2[nH]nc(C(=O)OCC)c2-c2cscn2)c(O)cc1O
InChIKey: OKVIAYAICWTXBQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 373.43, ALogP 3.74, HBA 7, HBD 3, PSA 108.33, QED 0.57
Compound (SMILES): Oc1cc(NCc2cccnc2)ccc1-c1nc2ccccc2o1
InChIKey: XULDIJYOGKVNID-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 317.35, ALogP 4.21, HBA 5, HBD 2, PSA 71.18, QED 0.59
Compound (SMILES): COc1cc(CN2CCc3ccccc3C2)ccc1O
InChIKey: BENCJXKELSLPQJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.34, ALogP 2.96, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc2c(=O)c3ccccc3oc2nc1C(F)(F)F
InChIKey: FGBWKSPCWOUKID-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 43329 nM (pChEMBL 4.360000133514404)
Descriptors: MW 452.31, ALogP 5.63, HBA 4, HBD 1, PSA 72.2, QED 0.32
Compound (SMILES): COc1cc(OC)cc(-c2nnc(S)n2-c2cc(OC)ccc2OC)c1
InChIKey: COFAMZLWWRKPKB-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 373.43, ALogP 3.26, HBA 8, HBD 1, PSA 67.63, QED 0.67
Compound (SMILES): COc1ccc2nc(O)c(CN(C(=O)COc3ccccc3)C(C)C)cc2c1
InChIKey: UPZHFVWPNONEJJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.44, ALogP 3.77, HBA 5, HBD 1, PSA 71.89, QED 0.68
Compound (SMILES): COc1ccc(Nc2nc(NN)nc(Nc3ccc(OC)cc3)n2)cc1
InChIKey: LQZRVEWMEHEZEA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.39, ALogP 2.66, HBA 9, HBD 4, PSA 119.24, QED 0.38
Compound (SMILES): CC(Oc1ccccc1)C(=O)OCn1nnc2ccccc2c1=O
InChIKey: MHYSSTVZYVHMHL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.32, ALogP 1.76, HBA 7, HBD 0, PSA 83.31, QED 0.66
Compound (SMILES): Cc1ccccc1NC1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21
InChIKey: ZYMKWULJAZHKBF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.49, ALogP 4.29, HBA 4, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): O=C(N=Nc1ccc(NOC(=O)c2ccccc2Br)cc1)c1ccccc1O
InChIKey: VSGHAONSTHREHE-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 440.25, ALogP 5.26, HBA 6, HBD 2, PSA 100.35, QED 0.42
Compound (SMILES): O=C(COc1ccccc1)NNc1c2ccccc2nc2ccccc12
InChIKey: HQOIOCGVQBGENM-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 343.39, ALogP 3.91, HBA 4, HBD 2, PSA 63.25, QED 0.43
Compound (SMILES): CC(C)(C)c1nnc2sc(SCC(=O)c3cccs3)nn2c1=O
InChIKey: CSYMLDTVWKJDHS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.49, ALogP 2.88, HBA 9, HBD 0, PSA 77.22, QED 0.52
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(Cl)s1
InChIKey: AZLSXDRFOWQWMJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 294.79, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Nc1c(C(=O)Nc2cccc(C(=O)O)c2)sc2nc3c(cc12)CCCC3
InChIKey: DUQSCZAXIRNPSJ-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 10460 nM (pChEMBL 4.980000019073486)
Descriptors: MW 367.43, ALogP 3.71, HBA 5, HBD 3, PSA 105.31, QED 0.65
Compound (SMILES): CCc1c(O)cc(-c2cccnc2)n(-c2ccc(Cl)cc2)c1=O
InChIKey: UFMCIWKBHLCQME-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.78, ALogP 3.82, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N1CCN(c2ccc(O)cc2)CC1
InChIKey: PGISJEBRDRNMQI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.51, ALogP 3.43, HBA 7, HBD 2, PSA 116.02, QED 0.43
Compound (SMILES): C=CCn1c(N)c(C(=O)NCCC2=CCCCC2)sc1=S
InChIKey: ITSPTGJFRDJYMD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 323.49, ALogP 3.67, HBA 5, HBD 2, PSA 60.05, QED 0.62
Compound (SMILES): Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1C1CCCC1
InChIKey: GULSBINLAPMQCW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 317.41, ALogP 2.13, HBA 4, HBD 2, PSA 63.13, QED 0.5
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)S(C)(=O)=O)cc1
InChIKey: VKPYWMXYHBZCAN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 465.6, ALogP 4.98, HBA 5, HBD 1, PSA 79.37, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccccn1)c1cc(Br)ccc1O
InChIKey: GXHGAHVWGLLXOX-FNORWQNLSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 304.14, ALogP 3.45, HBA 3, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): NC(=O)c1ccsc1NC(=O)COC(=O)Cc1cccc2ccccc12
InChIKey: QLTMZWGLVHFRFA-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 368.41, ALogP 2.72, HBA 5, HBD 2, PSA 98.49, QED 0.65
Compound (SMILES): COc1ccc(CCNC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1OC
InChIKey: SSQYJMGGFSLAGR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.86, ALogP 2.86, HBA 5, HBD 1, PSA 67.87, QED 0.69
Compound (SMILES): c1ccc(-c2ccc(SCc3cccnc3)nn2)nc1
InChIKey: JKAUTYUWUNAEBM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 280.36, ALogP 3.23, HBA 5, HBD 0, PSA 51.56, QED 0.69
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: HJJSKOZCACIANW-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 342.79, ALogP 3.71, HBA 5, HBD 1, PSA 71.26, QED 0.78
Compound (SMILES): CCN(CC)c1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1
InChIKey: ATQMXFKJPFDNGS-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  14450 nM (pChEMBL 4.840000152587891)
Descriptors: MW 365.48, ALogP 3.52, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CCOC(=O)C(CCOc1cccc(CC)c1)C(=O)OCC
InChIKey: QYQSGVKXTNXPCQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 308.37, ALogP 2.76, HBA 5, HBD 0, PSA 61.83, QED 0.52
Compound (SMILES): Cc1nn(Cc2ccccc2)c2sc(C(=O)NCc3cccnc3)cc12
InChIKey: XQOSXSVJAUOUNG-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 362.46, ALogP 3.78, HBA 5, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): CCN(CC)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccnc1
InChIKey: WDOIQXLSUHZAMD-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 320.4, ALogP 3.15, HBA 5, HBD 1, PSA 75.17, QED 0.94
Compound (SMILES): COC(=O)C1=C(N)c2c(F)cccc2C1(C#N)c1ccccc1
InChIKey: UBPUFJUMTJUBND-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 308.31, ALogP 2.49, HBA 4, HBD 1, PSA 76.11, QED 0.86
Compound (SMILES): Cn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1cccc([N+](=O)[O-])c1.O=C(O)C(=O)O
InChIKey: SFFNSMJBHRXIRM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22216.3 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.34, ALogP 3.52, HBA 7, HBD 1, PSA 116.13, QED 0.54
Compound (SMILES): CCOC(=O)c1sc(=S)n(-c2ccccc2Cl)c1SC
InChIKey: YDLIJKIHHLGPRO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.9, ALogP 4.82, HBA 6, HBD 0, PSA 31.23, QED 0.45
Compound (SMILES): c1coc(-c2nnc(-c3ccco3)nn2)c1
InChIKey: WBVSZPHBBYURDY-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 214.18, ALogP 1.79, HBA 6, HBD 0, PSA 77.84, QED 0.65