lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(OC(=O)c2cccs2)C(=O)C=C2C=C3CCCN3C=C2C1=O
InChIKey: MBHJDYMOILDUEN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.39, ALogP 2.62, HBA 6, HBD 0, PSA 63.68, QED 0.61
Compound (SMILES): C=CCn1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
InChIKey: NZVUUDIKFLEQDP-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 370.46, ALogP 3.25, HBA 7, HBD 1, PSA 90.87, QED 0.56
Compound (SMILES): CCC(C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2cccc(C)c2)o1
InChIKey: ZIUUJQFALWMFMS-BZSJEYESSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.54, ALogP 3.96, HBA 7, HBD 1, PSA 111.39, QED 0.72
Compound (SMILES): c1ccc(SCCc2ccncc2)cc1
InChIKey: XFLNVXUSNWPNOC-UHFFFAOYSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 215.32, ALogP 3.42, HBA 2, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): c1ccc(CCNc2ncnc3c2cnn3-c2ccccc2)cc1
InChIKey: WATVEGJMUSVOKA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 315.38, ALogP 3.47, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NCc3ccccn3)nc(=O)n1CC2
InChIKey: GDMHFHBNDVRFCG-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 = 14741 nM (pChEMBL 4.829999923706055)
Descriptors: MW 364.41, ALogP 2.49, HBA 7, HBD 1, PSA 78.27, QED 0.75
Compound (SMILES): O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(O)cc(O)c12
InChIKey: QKDCAOLYTJYXGE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.28, ALogP 2.64, HBA 6, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(Cl)c3)C2C1
InChIKey: YIHOMAXYJIKXIL-ZYMOGRSISA-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 349.83, ALogP 2.7, HBA 5, HBD 1, PSA 100.63, QED 0.84
Compound (SMILES): N#CCCn1c(=O)c(-c2ccccc2)nc2cnc(N3CCNCC3)nc21
InChIKey: DJYLXKUBAYBXTC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 361.41, ALogP 1.18, HBA 8, HBD 1, PSA 99.73, QED 0.74
Compound (SMILES): COc1cccc(Cn2c(=O)cnc3cnc(Nc4ccccc4)nc32)c1
InChIKey: XFKAOVCSJQZYCY-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 359.39, ALogP 2.99, HBA 7, HBD 1, PSA 81.93, QED 0.59
Compound (SMILES): CCc1ccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)s1
InChIKey: ZIAHEDPZUGMZMM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.45, ALogP 5.05, HBA 4, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): O=C1S/C(=C\c2ccc(N3CCOCC3)o2)C(=O)N1Cc1c(F)cccc1Cl
InChIKey: CRHKUMWOQVFSSH-YBEGLDIGSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 18484 nM (pChEMBL 4.730000019073486)
Descriptors: MW 422.87, ALogP 4.15, HBA 6, HBD 0, PSA 62.99, QED 0.69
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: PLBHSZGDDKCEHR-LFYFAGGJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.51, ALogP 2.37, HBA 6, HBD 2, PSA 100.9, QED 0.69
Compound (SMILES): COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(Oc3ccccc3)nc21
InChIKey: UAAMMPIEVGTBAO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.43, ALogP 3.3, HBA 8, HBD 0, PSA 88.36, QED 0.47
Compound (SMILES): COc1ccc2nc3c(cc2c1)Cc1ccccc1-3
InChIKey: VRSUDBJGROIBQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 247.3, ALogP 3.81, HBA 2, HBD 0, PSA 22.12, QED 0.51
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2c(CN(C)C)c(O)c(Cl)cc12
InChIKey: PLWJFQJDRUWHGM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.84, ALogP 4.11, HBA 4, HBD 1, PSA 53.68, QED 0.71
Compound (SMILES): CC1=C(C)C[S+]([O-])N(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: SBLYSFKKDRQLIT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.84, ALogP 2.34, HBA 3, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): CCCN1CCCc2cc(CN)ccc21.O=C(O)C(=O)O
InChIKey: QDBRBZWCXUODAF-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 204.32, ALogP 2.31, HBA 2, HBD 1, PSA 29.26, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.O=C1C(c2ccccn2)=[N+]([O-])c2ccccc21
InChIKey: MMPTYEXNPWSTOR-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 224.22, ALogP 1.91, HBA 3, HBD 0, PSA 56.03, QED 0.55
Compound (SMILES): CCC[C@@H]1C[C@@]1(CCC)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIKey: MAQBVAPOWAFDSU-QQCUFOOUSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 466.01, ALogP 7.51, HBA 1, HBD 1, PSA 29.1, QED 0.31
Compound (SMILES): Cc1cc([N+](=O)[O-])c2ccccc2[n+]1[O-]
InChIKey: YRPLTHBJMGSMKH-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 15561 nM (pChEMBL 4.809999942779541)
Descriptors: MW 204.19, ALogP 1.69, HBA 3, HBD 0, PSA 70.08, QED 0.31
Compound (SMILES): Cn1c(SCc2ccc(C#N)cc2Cl)nc2ccccc21
InChIKey: LFTPDBVYGVQRJS-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 313.81, ALogP 4.39, HBA 4, HBD 0, PSA 41.61, QED 0.67
Compound (SMILES): COC1=C(Nc2ccc(O)cc2)C(=O)c2ccccc2C1=O
InChIKey: BMAYEIGETIZYBV-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 295.29, ALogP 2.74, HBA 5, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)c1ccco1
InChIKey: FGUSBXJCUKGJCC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 < 1562.5 nM (pChEMBL 5.806000232696533)
Descriptors: MW 252.72, ALogP 3.91, HBA 3, HBD 0, PSA 30.21, QED 0.61
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)C2=O)cc1C
InChIKey: ZRUZNXPVKAJDBM-FWPHUCDGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.35, ALogP 3.12, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccsc4Br)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: GFIUPDJLOXKAOU-ZOBZBXOOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 672.65, ALogP 6.16, HBA 6, HBD 0, PSA 71.85, QED 0.22
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)[O-])cc4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
InChIKey: WDPGNDHCHKUGLY-UHFFFAOYSA-K
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): CC1(OC(=O)c2cccs2)C(=O)C=C2C=C3CCCN3C=C2C1=O
InChIKey: MBHJDYMOILDUEN-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.39, ALogP 2.62, HBA 6, HBD 0, PSA 63.68, QED 0.61
Compound (SMILES): C=CCn1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
InChIKey: NZVUUDIKFLEQDP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.46, ALogP 3.25, HBA 7, HBD 1, PSA 90.87, QED 0.56
Compound (SMILES): CCC(C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2cccc(C)c2)o1
InChIKey: ZIUUJQFALWMFMS-BZSJEYESSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 423.54, ALogP 3.96, HBA 7, HBD 1, PSA 111.39, QED 0.72
Compound (SMILES): c1ccc(SCCc2ccncc2)cc1
InChIKey: XFLNVXUSNWPNOC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 215.32, ALogP 3.42, HBA 2, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NCc3ccccn3)nc(=O)n1CC2
InChIKey: GDMHFHBNDVRFCG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.41, ALogP 2.49, HBA 7, HBD 1, PSA 78.27, QED 0.75
Compound (SMILES): O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(O)cc(O)c12
InChIKey: QKDCAOLYTJYXGE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.28, ALogP 2.64, HBA 6, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(Cl)c3)C2C1
InChIKey: YIHOMAXYJIKXIL-ZYMOGRSISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.83, ALogP 2.7, HBA 5, HBD 1, PSA 100.63, QED 0.84
Compound (SMILES): N#CCCn1c(=O)c(-c2ccccc2)nc2cnc(N3CCNCC3)nc21
InChIKey: DJYLXKUBAYBXTC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 361.41, ALogP 1.18, HBA 8, HBD 1, PSA 99.73, QED 0.74
Compound (SMILES): COc1cccc(Cn2c(=O)cnc3cnc(Nc4ccccc4)nc32)c1
InChIKey: XFKAOVCSJQZYCY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.39, ALogP 2.99, HBA 7, HBD 1, PSA 81.93, QED 0.59
Compound (SMILES): CCc1ccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)s1
InChIKey: ZIAHEDPZUGMZMM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 362.45, ALogP 5.05, HBA 4, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: PLBHSZGDDKCEHR-LFYFAGGJSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.51, ALogP 2.37, HBA 6, HBD 2, PSA 100.9, QED 0.69
Compound (SMILES): COc1ccc2nc3c(cc2c1)Cc1ccccc1-3
InChIKey: VRSUDBJGROIBQJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 247.3, ALogP 3.81, HBA 2, HBD 0, PSA 22.12, QED 0.51
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2c(CN(C)C)c(O)c(Cl)cc12
InChIKey: PLWJFQJDRUWHGM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.84, ALogP 4.11, HBA 4, HBD 1, PSA 53.68, QED 0.71
Compound (SMILES): CC1=C(C)C[S+]([O-])N(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: SBLYSFKKDRQLIT-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 319.84, ALogP 2.34, HBA 3, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): CCCN1CCCc2cc(CN)ccc21.O=C(O)C(=O)O
InChIKey: QDBRBZWCXUODAF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 204.32, ALogP 2.31, HBA 2, HBD 1, PSA 29.26, QED 0.82
Compound (SMILES): Cc1cc([N+](=O)[O-])c2ccccc2[n+]1[O-]
InChIKey: YRPLTHBJMGSMKH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 204.19, ALogP 1.69, HBA 3, HBD 0, PSA 70.08, QED 0.31
Compound (SMILES): Cn1c(SCc2ccc(C#N)cc2Cl)nc2ccccc21
InChIKey: LFTPDBVYGVQRJS-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 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 313.81, ALogP 4.39, HBA 4, HBD 0, PSA 41.61, QED 0.67
Compound (SMILES): COC1=C(Nc2ccc(O)cc2)C(=O)c2ccccc2C1=O
InChIKey: BMAYEIGETIZYBV-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_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5137 nM (pChEMBL 5.289999961853027)
Descriptors: MW 295.29, ALogP 2.74, HBA 5, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)c1ccco1
InChIKey: FGUSBXJCUKGJCC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.72, ALogP 3.91, HBA 3, HBD 0, PSA 30.21, QED 0.61
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)C2=O)cc1C
InChIKey: ZRUZNXPVKAJDBM-FWPHUCDGSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.35, ALogP 3.12, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccsc4Br)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: GFIUPDJLOXKAOU-ZOBZBXOOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 672.65, ALogP 6.16, HBA 6, HBD 0, PSA 71.85, QED 0.22
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)[O-])cc4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
InChIKey: WDPGNDHCHKUGLY-UHFFFAOYSA-K
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): CC1(OC(=O)c2cccs2)C(=O)C=C2C=C3CCCN3C=C2C1=O
InChIKey: MBHJDYMOILDUEN-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.39, ALogP 2.62, HBA 6, HBD 0, PSA 63.68, QED 0.61
Compound (SMILES): CCC(C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2cccc(C)c2)o1
InChIKey: ZIUUJQFALWMFMS-BZSJEYESSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.54, ALogP 3.96, HBA 7, HBD 1, PSA 111.39, QED 0.72
Compound (SMILES): c1ccc(SCCc2ccncc2)cc1
InChIKey: XFLNVXUSNWPNOC-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 215.32, ALogP 3.42, HBA 2, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NCc3ccccn3)nc(=O)n1CC2
InChIKey: GDMHFHBNDVRFCG-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 364.41, ALogP 2.49, HBA 7, HBD 1, PSA 78.27, QED 0.75
Compound (SMILES): O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(O)cc(O)c12
InChIKey: QKDCAOLYTJYXGE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 312.28, ALogP 2.64, HBA 6, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): COc1cccc(Cn2c(=O)cnc3cnc(Nc4ccccc4)nc32)c1
InChIKey: XFKAOVCSJQZYCY-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 359.39, ALogP 2.99, HBA 7, HBD 1, PSA 81.93, QED 0.59
Compound (SMILES): CCc1ccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)s1
InChIKey: ZIAHEDPZUGMZMM-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 362.45, ALogP 5.05, HBA 4, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: PLBHSZGDDKCEHR-LFYFAGGJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.51, ALogP 2.37, HBA 6, HBD 2, PSA 100.9, QED 0.69
Compound (SMILES): COc1ccc2nc3c(cc2c1)Cc1ccccc1-3
InChIKey: VRSUDBJGROIBQJ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 247.3, ALogP 3.81, HBA 2, HBD 0, PSA 22.12, QED 0.51
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2c(CN(C)C)c(O)c(Cl)cc12
InChIKey: PLWJFQJDRUWHGM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.84, ALogP 4.11, HBA 4, HBD 1, PSA 53.68, QED 0.71
Compound (SMILES): CC1=C(C)C[S+]([O-])N(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: SBLYSFKKDRQLIT-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 319.84, ALogP 2.34, HBA 3, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): CCCN1CCCc2cc(CN)ccc21.O=C(O)C(=O)O
InChIKey: QDBRBZWCXUODAF-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 204.32, ALogP 2.31, HBA 2, HBD 1, PSA 29.26, QED 0.82
Compound (SMILES): Cc1cc([N+](=O)[O-])c2ccccc2[n+]1[O-]
InChIKey: YRPLTHBJMGSMKH-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_Dose_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 10970 nM (pChEMBL 4.960000038146973)
Descriptors: MW 204.19, ALogP 1.69, HBA 3, HBD 0, PSA 70.08, QED 0.31
Compound (SMILES): COC1=C(Nc2ccc(O)cc2)C(=O)c2ccccc2C1=O
InChIKey: BMAYEIGETIZYBV-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50  16460 nM (pChEMBL 4.783999919891357)
Descriptors: MW 295.29, ALogP 2.74, HBA 5, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)C2=O)cc1C
InChIKey: ZRUZNXPVKAJDBM-FWPHUCDGSA-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 336.35, ALogP 3.12, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccsc4Br)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: GFIUPDJLOXKAOU-ZOBZBXOOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 672.65, ALogP 6.16, HBA 6, HBD 0, PSA 71.85, QED 0.22
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)[O-])cc4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
InChIKey: WDPGNDHCHKUGLY-UHFFFAOYSA-K
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): CC1(OC(=O)c2cccs2)C(=O)C=C2C=C3CCCN3C=C2C1=O
InChIKey: MBHJDYMOILDUEN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.39, ALogP 2.62, HBA 6, HBD 0, PSA 63.68, QED 0.61
Compound (SMILES): CCC(C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2cccc(C)c2)o1
InChIKey: ZIUUJQFALWMFMS-BZSJEYESSA-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 423.54, ALogP 3.96, HBA 7, HBD 1, PSA 111.39, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NCc3ccccn3)nc(=O)n1CC2
InChIKey: GDMHFHBNDVRFCG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.41, ALogP 2.49, HBA 7, HBD 1, PSA 78.27, QED 0.75
Compound (SMILES): O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(O)cc(O)c12
InChIKey: QKDCAOLYTJYXGE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 312.28, ALogP 2.64, HBA 6, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): COc1cccc(Cn2c(=O)cnc3cnc(Nc4ccccc4)nc32)c1
InChIKey: XFKAOVCSJQZYCY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.39, ALogP 2.99, HBA 7, HBD 1, PSA 81.93, QED 0.59
Compound (SMILES): CCc1ccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)s1
InChIKey: ZIAHEDPZUGMZMM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.45, ALogP 5.05, HBA 4, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: PLBHSZGDDKCEHR-LFYFAGGJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.51, ALogP 2.37, HBA 6, HBD 2, PSA 100.9, QED 0.69
Compound (SMILES): COc1ccc2nc3c(cc2c1)Cc1ccccc1-3
InChIKey: VRSUDBJGROIBQJ-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 247.3, ALogP 3.81, HBA 2, HBD 0, PSA 22.12, QED 0.51
Compound (SMILES): CC1=C(C)C[S+]([O-])N(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: SBLYSFKKDRQLIT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.84, ALogP 2.34, HBA 3, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): CCCN1CCCc2cc(CN)ccc21.O=C(O)C(=O)O
InChIKey: QDBRBZWCXUODAF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 204.32, ALogP 2.31, HBA 2, HBD 1, PSA 29.26, QED 0.82
Compound (SMILES): COC1=C(Nc2ccc(O)cc2)C(=O)c2ccccc2C1=O
InChIKey: BMAYEIGETIZYBV-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  9880 nM (pChEMBL 5.005000114440918)
Descriptors: MW 295.29, ALogP 2.74, HBA 5, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)C2=O)cc1C
InChIKey: ZRUZNXPVKAJDBM-FWPHUCDGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.35, ALogP 3.12, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)[O-])cc4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
InChIKey: WDPGNDHCHKUGLY-UHFFFAOYSA-K
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): CC1(OC(=O)c2cccs2)C(=O)C=C2C=C3CCCN3C=C2C1=O
InChIKey: MBHJDYMOILDUEN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.39, ALogP 2.62, HBA 6, HBD 0, PSA 63.68, QED 0.61
Compound (SMILES): CCC(C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2cccc(C)c2)o1
InChIKey: ZIUUJQFALWMFMS-BZSJEYESSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.54, ALogP 3.96, HBA 7, HBD 1, PSA 111.39, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NCc3ccccn3)nc(=O)n1CC2
InChIKey: GDMHFHBNDVRFCG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.41, ALogP 2.49, HBA 7, HBD 1, PSA 78.27, QED 0.75
Compound (SMILES): O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(O)cc(O)c12
InChIKey: QKDCAOLYTJYXGE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.28, ALogP 2.64, HBA 6, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): COc1cccc(Cn2c(=O)cnc3cnc(Nc4ccccc4)nc32)c1
InChIKey: XFKAOVCSJQZYCY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.39, ALogP 2.99, HBA 7, HBD 1, PSA 81.93, QED 0.59
Compound (SMILES): CCc1ccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)s1
InChIKey: ZIAHEDPZUGMZMM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.45, ALogP 5.05, HBA 4, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: PLBHSZGDDKCEHR-LFYFAGGJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.51, ALogP 2.37, HBA 6, HBD 2, PSA 100.9, QED 0.69
Compound (SMILES): COc1ccc2nc3c(cc2c1)Cc1ccccc1-3
InChIKey: VRSUDBJGROIBQJ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 247.3, ALogP 3.81, HBA 2, HBD 0, PSA 22.12, QED 0.51
Compound (SMILES): CC1=C(C)C[S+]([O-])N(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: SBLYSFKKDRQLIT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.84, ALogP 2.34, HBA 3, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): CCCN1CCCc2cc(CN)ccc21.O=C(O)C(=O)O
InChIKey: QDBRBZWCXUODAF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 204.32, ALogP 2.31, HBA 2, HBD 1, PSA 29.26, QED 0.82
Compound (SMILES): COC1=C(Nc2ccc(O)cc2)C(=O)c2ccccc2C1=O
InChIKey: BMAYEIGETIZYBV-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 = 5137 nM (pChEMBL 5.289999961853027)
Descriptors: MW 295.29, ALogP 2.74, HBA 5, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)C2=O)cc1C
InChIKey: ZRUZNXPVKAJDBM-FWPHUCDGSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 336.35, ALogP 3.12, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)[O-])cc4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
InChIKey: WDPGNDHCHKUGLY-UHFFFAOYSA-K
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): CCC(C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2cccc(C)c2)o1
InChIKey: ZIUUJQFALWMFMS-BZSJEYESSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.54, ALogP 3.96, HBA 7, HBD 1, PSA 111.39, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NCc3ccccn3)nc(=O)n1CC2
InChIKey: GDMHFHBNDVRFCG-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 67400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 364.41, ALogP 2.49, HBA 7, HBD 1, PSA 78.27, QED 0.75