lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Sc1nnc(-c2cccc(Cl)c2)n1Cc1ccccc1
InChIKey: GTHBSEYUINBFPI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.8, ALogP 3.94, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): CCn1nc(C(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)c2ccccc2c1=O
InChIKey: WEZVREUHKCXWJX-SFHVURJKSA-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 421.53, ALogP 3.52, HBA 6, HBD 2, PSA 92.67, QED 0.48
Compound (SMILES): COc1ccccc1N(C(=O)CCl)c1cn(C(C)=O)c2ccccc12
InChIKey: FKZSWIPTPGQJJO-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 = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 356.81, ALogP 4.21, HBA 4, HBD 0, PSA 51.54, QED 0.66
Compound (SMILES): CCCCOc1ccc(C(=O)Nn2cnnc2)cc1
InChIKey: WOHZASLXXMFOEW-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 260.3, ALogP 1.84, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): NC(=O)C1CCN(C(=O)/C=C/c2ccco2)CC1
InChIKey: INYXEOGZMNJAKS-ONEGZZNKSA-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 248.28, ALogP 1.02, HBA 3, HBD 1, PSA 76.54, QED 0.81
Compound (SMILES): CN(C)CCCN(C(=O)/C=C/c1cccs1)c1nc2c(F)cccc2s1.Cl
InChIKey: IMOKPGFFCXWBST-RRABGKBLSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.52, ALogP 4.5, HBA 5, HBD 0, PSA 36.44, QED 0.56
Compound (SMILES): CCOc1ccc(CNC(=O)C2CCN(C3=NS(=O)(=O)C(c4ccc(C)cc4)=C3CC)CC2)cc1
InChIKey: SVWVBUCDOHOGSD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 495.65, ALogP 4.29, HBA 5, HBD 1, PSA 88.07, QED 0.62
Compound (SMILES): COc1ccc(OC)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)c1
InChIKey: DJISNTKFXVCRGW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 459.52, ALogP 3.45, HBA 7, HBD 1, PSA 110.97, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2cccc(Cl)c2)cc1
InChIKey: CEMGKLPXDFYUBU-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 454.98, ALogP 4.43, HBA 3, HBD 0, PSA 57.69, QED 0.57
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3cccc4ccccc34)c12
InChIKey: IJEUXOPSDMCMRX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against huntingtin protein aggregation incubated for 48 hrs by multiplexed assay based HTT f3(agr) method
Measurement: AC50 = 35480 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.47, ALogP 4.19, HBA 8, HBD 0, PSA 69.38, QED 0.44
Compound (SMILES): CCc1ccc2nc(O)c(C(c3nnnn3CCOC)N3CCN(c4ccccc4F)CC3)cc2c1
InChIKey: RBYSYPJEKCEGDX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.57, ALogP 3.19, HBA 9, HBD 1, PSA 92.43, QED 0.4
Compound (SMILES): CCS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SCc1ccccc1
InChIKey: JRPKYIYDDOJWRN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.92, ALogP 4.09, HBA 6, HBD 0, PSA 64.85, QED 0.59
Compound (SMILES): COc1ccccc1CNC(=O)c1cccc(-c2ccc(C)c3ccccc23)n1
InChIKey: LIWOXBCDGXLZQJ-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 382.46, ALogP 5.15, HBA 3, HBD 1, PSA 51.22, QED 0.52
Compound (SMILES): COc1ccc2cc(C(=O)NC3CCCCC3)c(=O)oc2c1
InChIKey: ONRFVSQOYPNMKO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.34, ALogP 2.86, HBA 4, HBD 1, PSA 68.54, QED 0.89
Compound (SMILES): Fc1ccc(-n2nnc(-c3cccnc3Cl)n2)cc1
InChIKey: FJEQSNOGJXPASP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67479 nM (pChEMBL 4.171000003814697)
Descriptors: MW 275.67, ALogP 2.52, HBA 5, HBD 0, PSA 56.49, QED 0.67
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1
InChIKey: KCIHGOYYVGCCKT-CJLVFECKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.56, ALogP 4.21, HBA 4, HBD 0, PSA 57.69, QED 0.53
Compound (SMILES): N=C(NC(=O)c1ccccc1NC(=O)c1ccccc1)Nc1nc2ccccc2o1
InChIKey: MENJFEGVUWBRSC-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 399.41, ALogP 3.86, HBA 5, HBD 4, PSA 120.11, QED 0.31
Compound (SMILES): COc1ccc(C2=NCC(CSc3nccc(O)n3)S2)cc1
InChIKey: XZTQIQNTQMAHRJ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.44, ALogP 2.85, HBA 7, HBD 1, PSA 67.6, QED 0.67
Compound (SMILES): COc1cc(CNCc2ccccn2)ccc1OCc1cccc(Cl)c1.Cl
InChIKey: IZEZQIUPUFZCQU-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 368.86, ALogP 4.61, HBA 4, HBD 1, PSA 43.38, QED 0.63
Compound (SMILES): COC(=O)C(NC(=O)c1ccccc1C)(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)C(F)(F)F
InChIKey: YSCSYIIMEUAKFL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 558.52, ALogP 3.47, HBA 10, HBD 2, PSA 157.6, QED 0.18
Compound (SMILES): Cc1csc(NC(=O)c2cnccn2)n1
InChIKey: AKHIEAVJDMFXPW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 220.26, ALogP 1.49, HBA 5, HBD 1, PSA 67.77, QED 0.83
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIKey: MATDNLPOOICNFI-BQYQJAHWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.18, ALogP 4.51, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): Cn1c(=O)c2nc(CCS)[nH]c2n(C)c1=O
InChIKey: MCOOBAUNPPDZOC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 240.29, ALogP -0.57, HBA 6, HBD 2, PSA 72.68, QED 0.69
Compound (SMILES): O=C(CNc1ccccc1Cl)c1ccc(Br)cc1
InChIKey: SLDLOBWEFLKNRB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 324.61, ALogP 4.4, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CCOc1ccccc1C1C(C#N)=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c21
InChIKey: TZWDPFZKHIIADA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.47, ALogP 3.22, HBA 7, HBD 1, PSA 103.16, QED 0.69
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)cc2)no1
InChIKey: QJWIRXLSLVVFRW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 485.37, ALogP 4.22, HBA 6, HBD 3, PSA 113.33, QED 0.46
Compound (SMILES): CC1=C(C#N)C(=O)OC(C)(C)C1
InChIKey: ZOXMUJGZDRCBIV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 165.19, ALogP 1.55, HBA 3, HBD 0, PSA 50.09, QED 0.51
Compound (SMILES): Cc1ccc2nc(N(Cc3cccnc3)C(=O)CCc3ccccc3)sc2c1
InChIKey: OIHKBCKKQMUHCL-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.51, ALogP 5.17, HBA 4, HBD 0, PSA 46.09, QED 0.46
Compound (SMILES): CCC(CO)n1c(=S)[nH]c2cc(OC)c(OC)cc2c1=O
InChIKey: NXHLWUWLYVEPPG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.38, ALogP 2.02, HBA 6, HBD 2, PSA 76.48, QED 0.83
Compound (SMILES): O=C(CCc1nc(-c2ccccc2F)no1)NC1CCCCC1
InChIKey: ZKIWWIPUSMTEEJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.36, ALogP 3.26, HBA 4, HBD 1, PSA 68.02, QED 0.92
Compound (SMILES): Cc1c(C(C)(C)C)c(C=S)n2ccccc12
InChIKey: SVZMMZLVEAPILD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 231.36, ALogP 3.89, HBA 2, HBD 0, PSA 4.41, QED 0.67
Compound (SMILES): O=c1cc(N2CCN(c3cccc(Cl)c3)CC2)[nH]c(=O)n1C1CCCCC1
InChIKey: CHMQQIFPOIZPIJ-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 388.9, ALogP 3.02, HBA 5, HBD 1, PSA 61.34, QED 0.88
Compound (SMILES): Cc1ccc2ccc3cccc4ccc1c2c34
InChIKey: KBSPJIWZDWBDGM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 216.28, ALogP 4.89, HBA 0, HBD 0, PSA 0, QED 0.37
Compound (SMILES): O=C(Oc1cccc2cccnc12)c1ccco1
InChIKey: GZLFCAJSXRIEDL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 239.23, ALogP 3.05, HBA 4, HBD 0, PSA 52.33, QED 0.51
Compound (SMILES): CC1(c2ccccc2)CC(C)(C)n2c(O)c(C3=NC(=S)NC3=O)c3cccc1c32
InChIKey: VOYIDWUPRXEHNZ-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9760 nM (pChEMBL 5.011000156402588)
Descriptors: MW 403.51, ALogP 4, HBA 4, HBD 2, PSA 66.62, QED 0.64
Compound (SMILES): Cn1c(/C=C(\C#N)C(N)=S)ccc1-c1ccc(Br)cc1
InChIKey: TXUBQPFWUJOVLN-DHZHZOJOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.25, ALogP 3.65, HBA 3, HBD 1, PSA 54.74, QED 0.52
Compound (SMILES): O=C1c2ccccc2NC2CCCCCN12
InChIKey: KNPFCIQCLDTMEY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 216.28, ALogP 2.45, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): O=C(NCc1ccccc1)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: QPRRJLSXXQCRNJ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4848 nM (pChEMBL 5.309999942779541)
Descriptors: MW 298.3, ALogP 1.64, HBA 3, HBD 3, PSA 95.5, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(-c5ccccc5)n4n3)CC2)cc1
InChIKey: KPQBNFFZNNXBIG-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 450.52, ALogP 2.31, HBA 8, HBD 0, PSA 92.93, QED 0.46
Compound (SMILES): COc1ccc(-n2c(O)cc(=O)nc2SCC(=O)N2CCCCC2)cc1
InChIKey: LZPMGRQPLJQWSK-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 375.45, ALogP 2.05, HBA 7, HBD 1, PSA 84.66, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)NCc2ccco2)s1
InChIKey: AZCQNYUYYYCTAH-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 279.32, ALogP 2.12, HBA 5, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1
InChIKey: SISPEBJQFYTMFV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 385.42, ALogP 4.73, HBA 5, HBD 1, PSA 77.25, QED 0.52
Compound (SMILES): C=C(C)CN=C(S)Nc1cccc(N)n1
InChIKey: WMTCAESMDUPUHW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 222.32, ALogP 1.94, HBA 3, HBD 3, PSA 63.3, QED 0.32
Compound (SMILES): COc1ccccc1-c1nc2cc3ccccc3cc2nc1-c1ccccc1OC
InChIKey: KCZGWHHRTYCFOQ-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 392.46, ALogP 6.13, HBA 4, HBD 0, PSA 44.24, QED 0.34
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)Cn2c(COc3ccccc3)[n+](C)c3ccccc32)C1.[Cl-]
InChIKey: IWXLJIBQPYRLHH-UHFFFAOYSA-M
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54696 nM (pChEMBL 4.26200008392334)
Descriptors: MW 435.59, ALogP 5.05, HBA 4, HBD 0, PSA 44.34, QED 0.39
Compound (SMILES): Cc1c(C(=O)OC2CCCCC2)[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: FZYXWEINNFSDTL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.4, ALogP 3.97, HBA 3, HBD 1, PSA 59.16, QED 0.84
Compound (SMILES): CCCCC#CC1C=CC(Oc2cc(OC)c(OC)c(OC)c2)C(COC(=O)OCC)O1
InChIKey: AMVKWTQCXHLFRT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.51, ALogP 4.15, HBA 8, HBD 0, PSA 81.68, QED 0.23
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)cc1
InChIKey: TUNRSMOJVCXESH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.48, ALogP 4.02, HBA 4, HBD 2, PSA 88.26, QED 0.51
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1
InChIKey: PVWLWZXQPXYFNT-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, Powder Set1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488855]
Measurement: EC50 = 1453 nM (pChEMBL 5.840000152587891)
Descriptors: MW 443.28, ALogP 3.17, HBA 6, HBD 1, PSA 115.61, QED 0.52
Compound (SMILES): CCC(C)(C)C(=O)Nc1nnc(CCc2ccccc2)s1
InChIKey: SJGKORVQBJFCPY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.43, ALogP 3.7, HBA 4, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): C=CCn1c(SC2CCOC2=O)nc2scc(C3CC3)c2c1=O
InChIKey: TUTOTIUSRKDSNY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.45, ALogP 2.93, HBA 7, HBD 0, PSA 61.19, QED 0.47
Compound (SMILES): O=C(COC(=O)C(Cc1ccccc1)NC(=O)c1ccco1)NC1CC1
InChIKey: HOBGVFQTDJGOTM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.38, ALogP 1.44, HBA 5, HBD 2, PSA 97.64, QED 0.7
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCN(C)CC3)cc2)CC1
InChIKey: ABHAGRUWWMIGGT-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.54, ALogP 1.29, HBA 5, HBD 1, PSA 72.96, QED 0.81
Compound (SMILES): O=C(CCS(=O)(=O)c1cccs1)Nc1ccc(C(=O)Nc2cccc(Cl)c2)cc1
InChIKey: RDUFOAHWSDWLGV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.95, ALogP 4.46, HBA 5, HBD 2, PSA 92.34, QED 0.56
Compound (SMILES): CC1=NN(c2ccc(C)c(C)c2)C(=O)C1C(c1cccc(O)c1)C1C(=O)N(c2ccc(C)c(C)c2)N=C1C
InChIKey: XRRUMWXHOCJKPC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 508.62, ALogP 5.79, HBA 5, HBD 1, PSA 85.57, QED 0.47
Compound (SMILES): CC1CC(=O)N(c2ccc(NCCc3ccc(O)cc3)c([N+](=O)[O-])c2)C1=O
InChIKey: ZKJQUJMWJGDMIY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.38, ALogP 2.85, HBA 6, HBD 2, PSA 112.78, QED 0.46
Compound (SMILES): CCCOc1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIKey: NLKCZKNZIAJHCS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.41, ALogP 4.64, HBA 3, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): Cc1oc(-c2cccc3ccccc23)nc1CN1CCN(c2ncnc3ccccc23)CC1
InChIKey: LQILTFSJNUBKIM-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.53, ALogP 5.07, HBA 6, HBD 0, PSA 58.29, QED 0.39
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)C[S+]3[O-])cc1
InChIKey: DXWGDMHPMWXQOX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 452.51, ALogP 4.13, HBA 4, HBD 1, PSA 81.7, QED 0.57
Compound (SMILES): CCOc1ccc(-c2nnc(-c3ccco3)o2)cc1OCC
InChIKey: OIJQVHJDZUDXCL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 300.31, ALogP 3.79, HBA 6, HBD 0, PSA 70.52, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(NC2Nc3cc(C)nn3S2)cc1
InChIKey: QLRGAWGWXHRWHN-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.38, ALogP 2.69, HBA 7, HBD 2, PSA 68.18, QED 0.85
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)NC3CCCCC3)ccc12
InChIKey: OVYJLQGRKUOMMA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 17894.9 nM (pChEMBL 4.75)
Descriptors: MW 381.43, ALogP 3.78, HBA 5, HBD 1, PSA 77.77, QED 0.54
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)N2CCCc3ccccc32)c1
InChIKey: XOCRKWBNBUCBRT-FMIVXFBMSA-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 323.39, ALogP 3.7, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CCOC(=O)C1(C)C=C(Nc2ccc(O)cc2)C(=O)N1c1ccc(O)cc1
InChIKey: GQTKDEAAWUJLJN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.39, ALogP 2.76, HBA 6, HBD 3, PSA 99.1, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C)cc1
InChIKey: DICBHALEVLQESS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.35, ALogP 3.44, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): Cn1c(=O)nc2n(Cc3ccccc3)c3cccc(Cl)c3cc-2c1=O
InChIKey: YDDXVVWBVJHQBB-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 351.79, ALogP 2.9, HBA 5, HBD 0, PSA 56.89, QED 0.52
Compound (SMILES): Cc1ccccc1N1CCN(c2ncnc3c2cnn3Cc2ccc(Cl)cc2)CC1
InChIKey: ODKPRIUYEYROGE-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 418.93, ALogP 4.16, HBA 6, HBD 0, PSA 50.08, QED 0.5
Compound (SMILES): CCOc1ccc(N2CC(c3nc4ccccc4n3CCOc3ccc(OC)cc3)CC2=O)cc1
InChIKey: HFLMDIDSVWVYOB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 471.56, ALogP 5.04, HBA 6, HBD 0, PSA 65.82, QED 0.34
Compound (SMILES): COc1cc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc(OC)c1OC
InChIKey: KORNZWXYQMBINC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 470.55, ALogP 4.43, HBA 7, HBD 2, PSA 99.03, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(OCCCC(=O)NC2=NCCS2)cc1
InChIKey: IXMAETAZRNHAQE-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 = 3874 nM (pChEMBL 5.409999847412109)
Descriptors: MW 320.46, ALogP 3.36, HBA 4, HBD 1, PSA 50.69, QED 0.85
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(CC(=O)O)cc2)c1
InChIKey: NEHJFOPARPPIAW-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.3, ALogP 2.87, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): COc1ccc(CNc2nc(NCc3ccc(OC)c(OC)c3)n(C(=O)c3cccs3)n2)cc1OC
InChIKey: BJEGNHWJTIEAQO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 509.59, ALogP 4.29, HBA 11, HBD 2, PSA 108.76, QED 0.31
Compound (SMILES): CCN1CCN(CC(O)COC(c2ccccc2)c2ccccc2C)CC1.O=C(O)C(=O)O
InChIKey: UWWPBDOAIPXTGR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.52, ALogP 3.1, HBA 4, HBD 1, PSA 35.94, QED 0.78
Compound (SMILES): Br.COc1ccc(C2CC(c3cccs3)=NN2c2nc(-c3ccc(F)cc3)cs2)cc1OC
InChIKey: KBHWWBGJCKYLMT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 465.58, ALogP 6.38, HBA 7, HBD 0, PSA 46.95, QED 0.33
Compound (SMILES): Cn1ccc2c(OCC(=O)Nc3ccc(OC(F)(F)F)cc3)cccc2c1=O
InChIKey: RYPGXDAGGCWWGN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.33, ALogP 3.45, HBA 5, HBD 1, PSA 69.56, QED 0.72
Compound (SMILES): O=C(N/C=C/c1ccccc1)Nc1ccc(Cl)cc1
InChIKey: AYTTXZYKBASJOI-ZHACJKMWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 272.74, ALogP 4.13, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
InChIKey: AUVVAXYIELKVAI-UWBTVBNJSA-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 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)c(=O)n(C)c1=O
InChIKey: WVMVANGPZXXNFQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.41, ALogP 1.04, HBA 8, HBD 1, PSA 113.39, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cccc2ccc(/C=C/c3cccc(Br)c3)nc12
InChIKey: RLTWFNLCFOIRSF-VQHVLOKHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.19, ALogP 5.08, HBA 3, HBD 0, PSA 56.03, QED 0.49
Compound (SMILES): O=C(COc1ccc2c(c1)C(=O)CC1(CCCCC1)O2)NCc1ccccn1
InChIKey: NUKDLVFRVXPFCP-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 380.44, ALogP 3.44, HBA 5, HBD 1, PSA 77.52, QED 0.86
Compound (SMILES): CC1(C)CC(N/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc32)CC(C)(C)N1
InChIKey: XEQPLZGJPLOQDA-KGENOOAVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.56, ALogP 3.84, HBA 6, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): O=C(CCCn1c(SCc2cccc(F)c2)nc2ccccc2c1=O)NCC1CCCO1
InChIKey: WPBMIBAUCLPNAA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 455.56, ALogP 3.9, HBA 6, HBD 1, PSA 73.22, QED 0.39
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)s1
InChIKey: HEZZPMQOAKEGTL-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 359.48, ALogP 2.98, HBA 7, HBD 1, PSA 91.56, QED 0.83
Compound (SMILES): COc1ccc2nc(O)c(CN(C(=O)C3CCCO3)c3cccc(C)c3)cc2c1
InChIKey: WOXZCNKNJVFYPG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 392.46, ALogP 3.97, HBA 5, HBD 1, PSA 71.89, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(F)cc3)n2)cc1
InChIKey: KQCSLAXCHGYMEF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.38, ALogP 2.37, HBA 7, HBD 1, PSA 104.28, QED 0.7
Compound (SMILES): Cc1c(C(=O)O)oc2c1ccc1ccccc12
InChIKey: SEJNPUWLTFUDAI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 226.23, ALogP 3.59, HBA 2, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): COC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c2ccccc21
InChIKey: KIMJYSXULFQDAT-WOJGMQOQSA-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 433.42, ALogP 2.49, HBA 7, HBD 1, PSA 106.94, QED 0.38
Compound (SMILES): CC1CC(C)CN(C(=O)c2cccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)C1
InChIKey: FVPJUFUOFHLREV-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 474.93, ALogP 5.28, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C.O=C(O)/C=C\C(=O)O
InChIKey: FSRLGULMGJGKGI-BTJKTKAUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.48, ALogP 3.74, HBA 6, HBD 0, PSA 57.23, QED 0.61
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)Cc2cc(=O)n3c(-c4ccccc4)csc3n2)cc1OCC
InChIKey: PIQBDQDNIMOMRL-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 492.6, ALogP 4.29, HBA 8, HBD 1, PSA 85.17, QED 0.36
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCN(c2ccccn2)CC1)CC3
InChIKey: MHJLYXHHPAKOKX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.5, ALogP 2.58, HBA 4, HBD 1, PSA 55.47, QED 0.75
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)cc2)c1C
InChIKey: ZAZNXMDAEGJOJO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 516.54, ALogP 4.15, HBA 7, HBD 2, PSA 138.68, QED 0.37
Compound (SMILES): N#Cc1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1
InChIKey: RVWFSJZIICQXGC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 280.24, ALogP 2.45, HBA 6, HBD 1, PSA 104.95, QED 0.79
Compound (SMILES): CC1CCN(c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)CC1
InChIKey: JWXDAUCRRAYRDS-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 = 4609 nM (pChEMBL 5.340000152587891)
Descriptors: MW 339.34, ALogP 4.54, HBA 3, HBD 0, PSA 29.02, QED 0.75