lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)CSc2nc[nH]n2)cc1
InChIKey: MUVSMNVNXKMPGC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 233.3, ALogP 2.09, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): CN(C)C(=S)N=Nc1[nH]c2ccccc2c1O
InChIKey: OWBQGZHQCUBQSR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 248.31, ALogP 2.8, HBA 3, HBD 2, PSA 63.98, QED 0.6
Compound (SMILES): O=c1oc2c3c4c(cc2s1)CCCN4CCC3
InChIKey: KGBYKSRNKJGSOO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  86720 nM (pChEMBL 4.061999797821045)
Descriptors: MW 247.32, ALogP 2.55, HBA 4, HBD 0, PSA 33.45, QED 0.72
Compound (SMILES): CCOc1cccc(-c2cc(O)[nH]n2)c1
InChIKey: DAMLLBOPRSKKLY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 204.23, ALogP 2.18, HBA 3, HBD 2, PSA 58.14, QED 0.81
Compound (SMILES): N=c1oc2c3c4c(cc2cc1C(=O)Nc1ccccc1)CCCN4CCC3
InChIKey: CYJZXMHOXJBFQQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.43, ALogP 3.86, HBA 4, HBD 2, PSA 69.33, QED 0.73
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(N=Nc2ccc(C)cc2)c1C
InChIKey: MBGJCPFICKYQPF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.35, ALogP 4.53, HBA 4, HBD 1, PSA 66.81, QED 0.66
Compound (SMILES): Cc1n[nH]c(NC(=O)/C=C/c2ccccc2)n1
InChIKey: PYAVLKPKMQHZNE-BQYQJAHWSA-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 228.25, ALogP 1.77, HBA 3, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): COc1c(O)c(O)c2oc(-c3ccccc3)cc(=O)c2c1OC
InChIKey: CEDINFOMXSQPIQ-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): CCN1C(=O)C(=CNc2ccc(N3CCOCC3)cc2)C(=O)N(CC)C1=S
InChIKey: QWQLNHYQRDGGMK-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 388.49, ALogP 1.81, HBA 6, HBD 1, PSA 65.12, QED 0.47
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3cccc(Cl)c3)N2C1=O)NCc1ccco1
InChIKey: WMGRMVKKNJXQDA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.99, ALogP 4.92, HBA 6, HBD 1, PSA 87.27, QED 0.51
Compound (SMILES): COc1ccc(-c2[nH]c(-c3cccc(OC)c3)nc2SCC(=O)NCc2ccco2)cc1
InChIKey: NYLLJJJIWQOELJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 449.53, ALogP 4.76, HBA 6, HBD 2, PSA 89.38, QED 0.36
Compound (SMILES): c1ccc2sc(SCc3ccc(-c4nnco4)cc3)nc2c1
InChIKey: VMPTVFSLZLVKBC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.42, ALogP 4.64, HBA 6, HBD 0, PSA 51.81, QED 0.51
Compound (SMILES): CCOC(=O)C1CCN(Cc2ccc(O)c3ncccc23)CC1
InChIKey: MMRJQIQJHVBVQY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.39, ALogP 2.72, HBA 5, HBD 1, PSA 62.66, QED 0.88
Compound (SMILES): O=C(CC1SC(=O)N(c2ccccc2)C1=O)Nc1ccccc1
InChIKey: ZFFWPWYTIOOOAS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 326.38, ALogP 3.28, HBA 4, HBD 1, PSA 66.48, QED 0.94
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc2n1C1CC1
InChIKey: GLXMAHSYKIYTES-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.37, ALogP 2.3, HBA 7, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)CSc3nnnn3C)c2C)cc1
InChIKey: BYOCOYUOOYDABR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.44, ALogP 2.9, HBA 7, HBD 0, PSA 65.6, QED 0.53
Compound (SMILES): Clc1cccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c1
InChIKey: CTZNNTAZEWPSFQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.88, ALogP 4.93, HBA 6, HBD 0, PSA 56.74, QED 0.44
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1
InChIKey: SKEBXRUNLPKYSQ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 45746.1 nM (pChEMBL 4.340000152587891)
Descriptors: MW 452.44, ALogP 2.73, HBA 7, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): CCOc1ccc(-c2ccc(SCC)nn2)cc1
InChIKey: QMBDPLBHRBIGET-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.36, ALogP 3.65, HBA 4, HBD 0, PSA 35.01, QED 0.77
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(-n3[nH]c(=O)c(C)c3C)n2)cc1
InChIKey: CHBYZRJINZCOBD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 433.47, ALogP 3.47, HBA 9, HBD 3, PSA 118.98, QED 0.41
Compound (SMILES): COc1cnc(SCc2c(Cl)cccc2Cl)nc1Cl
InChIKey: CIUYXQBWHOLYJI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.64, ALogP 4.74, HBA 4, HBD 0, PSA 35.01, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCc1ccccc1
InChIKey: ISHUWUUSXWVXDS-NRFANRHFSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 541.65, ALogP 3.43, HBA 7, HBD 3, PSA 142.72, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)NNC(=S)NC(=O)COc2ccccc2)cc1
InChIKey: LVYDELZFKNPPPV-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 343.41, ALogP 1.71, HBA 4, HBD 3, PSA 79.46, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C(=O)NCCCN(C)C)cc1
InChIKey: MXXPOBMGINPDNZ-QJOMJCCJSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 18530 nM (pChEMBL 4.730000019073486)
Descriptors: MW 465.98, ALogP 4.75, HBA 4, HBD 2, PSA 74.58, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C/c2ccc(Br)o2)cc1
InChIKey: KBRDRANHTAYJQF-CSKARUKUSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.17, ALogP 3.6, HBA 4, HBD 1, PSA 75.26, QED 0.68
Compound (SMILES): Cc1cc(/C=C2\SC(=S)NC2=O)c(C)[nH]1
InChIKey: YNRINJTUILGZIP-YWEYNIOJSA-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 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 238.34, ALogP 2.12, HBA 3, HBD 2, PSA 44.89, QED 0.58
Compound (SMILES): CCC(C(=O)NCCC[C@H]1CN2C(=NC[C@@H]2Cc2ccc(O)cc2)N1CCc1ccc(C)cc1)c1ccccc1
InChIKey: WMJNZKXMNBGMRL-XNVRKLAPSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 538.74, ALogP 5.3, HBA 5, HBD 2, PSA 68.17, QED 0.31
Compound (SMILES): FC(F)C(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)[nH]n1
InChIKey: ZWSZMCHCLUELLC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.21, ALogP 4.7, HBA 1, HBD 1, PSA 28.68, QED 0.78
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1O
InChIKey: NLRVCTAQYTWYQX-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.9, ALogP 4.18, HBA 5, HBD 3, PSA 103.7, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: JUOZFQFRLAKATR-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 263.28, ALogP 2.61, HBA 5, HBD 1, PSA 85.13, QED 0.68
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: PRWQXHLAUOTFBH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.46, ALogP 3.81, HBA 7, HBD 1, PSA 97.6, QED 0.51
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2
InChIKey: FARLAARCGKMBHE-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 404.43, ALogP 3.74, HBA 7, HBD 2, PSA 127.16, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)no1
InChIKey: FPBRFRSODHILCO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 443.91, ALogP 4.05, HBA 6, HBD 1, PSA 94.2, QED 0.48
Compound (SMILES): Cc1cc(C)nc(N=C(N)Nc2ccccc2-c2ccccc2)n1
InChIKey: XJLAUUGAEXMSTE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.4, ALogP 3.82, HBA 3, HBD 2, PSA 76.19, QED 0.57
Compound (SMILES): CCOC(=O)c1sc(-c2ccc(OC)cc2)cc1N
InChIKey: ZEMJHAZGTAILJN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.35, ALogP 3.18, HBA 5, HBD 1, PSA 61.55, QED 0.87
Compound (SMILES): O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1ccccc1O
InChIKey: KRZGAZYYIQGGBD-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 411.27, ALogP 4.94, HBA 3, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): CC(=O)NC1=NC(=O)/C(=C/c2cc(C)n(-c3cccc(C(=O)O)c3)c2C)S1
InChIKey: UNSGQWFLWHHHQO-SXGWCWSVSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4306 nM (pChEMBL 5.369999885559082)
Descriptors: MW 383.43, ALogP 2.9, HBA 5, HBD 2, PSA 100.76, QED 0.79
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: OZCAFAYFMLDEIC-PICNGLBESA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 605.76, ALogP 3.49, HBA 8, HBD 1, PSA 101.31, QED 0.26
Compound (SMILES): Cc1cccc2sc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)nc12
InChIKey: HDYGTOWEELERED-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.55, ALogP 4.72, HBA 6, HBD 2, PSA 88.16, QED 0.48
Compound (SMILES): COCCNc1ncnc2ccc(-c3ccoc3)cc12
InChIKey: PEGCKCNCCQZMKI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 269.3, ALogP 2.95, HBA 5, HBD 1, PSA 60.18, QED 0.72
Compound (SMILES): N#Cc1cc2cc3c(cc2nc1N1CCOCC1)OCO3
InChIKey: GKJZNZXLKAOJHW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.29, ALogP 1.67, HBA 6, HBD 0, PSA 67.61, QED 0.79
Compound (SMILES): COc1nc(-c2ccccc2)ccc1-c1noc(COc2ccccc2)n1
InChIKey: JGCXJHULOCOVIC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.39, ALogP 4.39, HBA 6, HBD 0, PSA 70.27, QED 0.51
Compound (SMILES): S=C1N[C@H](c2ccccc2)N[C@H](c2ccccc2)S1
InChIKey: PPCOHTPXMURTDH-KGLIPLIRSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 286.43, ALogP 3.59, HBA 3, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): CCOC(=O)c1c(N)sc2c(O)c(Br)ccc12
InChIKey: CEQMZQRHTXAKGF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 316.18, ALogP 3.13, HBA 5, HBD 2, PSA 72.55, QED 0.84
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)c2cc3ccccc3o2)cc1
InChIKey: BXTRLTVKLVQHGT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 366.4, ALogP 3.39, HBA 8, HBD 0, PSA 83.04, QED 0.38
Compound (SMILES): CN1CCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)CC1
InChIKey: PGZXJQIYYBDFMR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.61, ALogP 3.17, HBA 5, HBD 1, PSA 38.82, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccccc3c3nc(CCc4c(C)n[nH]c4C)nn23)cc1F
InChIKey: QAJFPPXXVZWNQN-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 489.58, ALogP 4.58, HBA 7, HBD 2, PSA 100.86, QED 0.26
Compound (SMILES): COc1cccc(OCc2nnc(SCC(=O)NCc3ccco3)n2CCc2ccccc2)c1
InChIKey: IHNBXKAYRKYHJD-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 478.57, ALogP 4.11, HBA 8, HBD 1, PSA 91.41, QED 0.31
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1
InChIKey: MOGFOFBWUBODIG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.5, ALogP 2.37, HBA 8, HBD 1, PSA 75.94, QED 0.56
Compound (SMILES): COc1ccccc1[C@H]1C(c2ccc(F)cc2)=NN(c2ccccc2)[C@@H]1CO
InChIKey: CJLULYWBPPMAIF-IFMALSPDSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.43, ALogP 4.2, HBA 4, HBD 1, PSA 45.06, QED 0.73
Compound (SMILES): Cc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCO3)cc1
InChIKey: KXRSHNBOPLSTBF-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 = 17647 nM (pChEMBL 4.75)
Descriptors: MW 344.37, ALogP 4.18, HBA 6, HBD 1, PSA 60.68, QED 0.6
Compound (SMILES): COc1cc2nc3c(c([Si](C)(C)C(C)(C)C)c2cc1OC)Cn1c-3cccc1=O
InChIKey: XRGDNCFKHOYYEQ-UHFFFAOYSA-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 408.57
Compound (SMILES): C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.O=S(=O)([O-])O
InChIKey: VDZBWCCJLPCEQQ-UHFFFAOYSA-M
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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.8, QED 0.37
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)N(C)C2CCCCC2)c(C)o1
InChIKey: QUVBFYZEKDBNHG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.53, ALogP 3.66, HBA 5, HBD 0, PSA 80.48, QED 0.73
Compound (SMILES): O=C1Nc2ccccc2C(=O)C1(Cl)Cc1ccccc1
InChIKey: HXGQRWZADXCETM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 285.73, ALogP 3.04, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): N#Cc1c(NC(=O)c2cc(C3CC3)on2)sc2c1CCC2
InChIKey: KXXDDIMSHHMFOE-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 299.36, ALogP 3.23, HBA 5, HBD 1, PSA 78.92, QED 0.94
Compound (SMILES): O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: OCYRHHJRAFSQDS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 434.46, ALogP 5.39, HBA 5, HBD 2, PSA 97.12, QED 0.39
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: YMYATPIQITWZDJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 481.51, ALogP 5.63, HBA 7, HBD 2, PSA 105.66, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cc(C)ccc2nc1N1CCCCC1
InChIKey: XIPZXLGTKMCWPO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.52, ALogP 4.18, HBA 7, HBD 1, PSA 101.47, QED 0.72
Compound (SMILES): Cc1ccc(C2=NOC(=O)/C2=C\C=C\c2ccccc2)cc1
InChIKey: OCPXVDAZLOMXLU-WIXUPIFPSA-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 289.33, ALogP 3.9, HBA 3, HBD 0, PSA 38.66, QED 0.63
Compound (SMILES): CSc1nc2ccc3nc(NC(=O)c4cccs4)sc3c2s1
InChIKey: CSRRIYMZCVJAAV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.51, ALogP 4.94, HBA 7, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): N#Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIKey: KHVQUHHUBSERNI-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 303.32, ALogP 3.18, HBA 5, HBD 0, PSA 60.07, QED 0.73
Compound (SMILES): CCC1(C)N=C(c2ccc3c(c2)OCO3)CC(c2ccccc2O)N1
InChIKey: WZZIWDXHFLCAFY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 3.77, HBA 5, HBD 2, PSA 63.08, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIKey: OPPCVEVPKHRJNY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.47, ALogP 3.69, HBA 4, HBD 1, PSA 75.76, QED 0.75
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cccs2)sc(CC)c1-c1cccs1
InChIKey: BCDLCNCAEWYMNQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.54, ALogP 5.53, HBA 6, HBD 1, PSA 55.4, QED 0.56
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(CC(O)COCc2ccc(Cl)cc2)CC1
InChIKey: CCSYJAAISBSGQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 508.02, ALogP 3.28, HBA 6, HBD 1, PSA 73.32, QED 0.45
Compound (SMILES): CCc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(F)cc3)C2)cc1
InChIKey: GDBACTKUHTUEGA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 423.51, ALogP 4.39, HBA 4, HBD 1, PSA 75.76, QED 0.66
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]2[C@@H](CC(=O)[C@H]2CC(=O)C(=O)N2CCCC2)CN1C(=O)c1ccccc1
InChIKey: ADNFPHDFCQHUOV-XGQLODEDSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 534.58, ALogP 2.84, HBA 6, HBD 0, PSA 101.06, QED 0.4
Compound (SMILES): Clc1ccc(CSCCc2ccncc2)cc1Cl
InChIKey: HCAWEHHJTCEEPF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 298.24, ALogP 4.86, HBA 2, HBD 0, PSA 12.89, QED 0.73
Compound (SMILES): CCN(CC)c1ccc(NC(=S)NC(=O)c2cccs2)cc1
InChIKey: YLAKAILXHFFTNE-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 333.48, ALogP 3.72, HBA 4, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): O=C(Oc1ccc2oc(=O)sc2c1)c1ccccc1F
InChIKey: PXVLCFQXIMMCOL-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 290.27, ALogP 3.21, HBA 5, HBD 0, PSA 56.51, QED 0.54
Compound (SMILES): CC(=O)/C(=C\c1ccccc1F)C(=O)c1ccccc1
InChIKey: IBJJYSODAGTBGJ-RVDMUPIBSA-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 268.29, ALogP 3.68, HBA 2, HBD 0, PSA 34.14, QED 0.37
Compound (SMILES): O=C(NCc1cccs1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1
InChIKey: XEFVRWDSWFRYER-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 484.04, ALogP 2.96, HBA 6, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): Cc1cc(CNC(=O)[C@H](C)[C@@H]2C[C@@]2(C)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)nn1C
InChIKey: HSLSZMIILKBKJJ-RJVBPIPUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.61, ALogP 4.67, HBA 5, HBD 2, PSA 85.25, QED 0.47
Compound (SMILES): S=C1SCN(Cc2ccco2)CN1Cc1ccco1
InChIKey: QHZVNNJHHNXSPY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.4, ALogP 3.12, HBA 5, HBD 0, PSA 32.76, QED 0.81
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCN(c2ncccn2)CC1
InChIKey: YQAIJAIHGQFCME-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.58, ALogP 2.38, HBA 6, HBD 0, PSA 86.71, QED 0.59
Compound (SMILES): COc1ccccc1C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1
InChIKey: OEWBVHQZAIHBFE-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 = 4341 nM (pChEMBL 5.360000133514404)
Descriptors: MW 459.55, ALogP 3.09, HBA 7, HBD 1, PSA 97.83, QED 0.61
Compound (SMILES): COCCNc1nc(-c2ccccc2OC)nc2ccccc12
InChIKey: ODINVBCGRAXGSS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.37, ALogP 3.36, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): O=C(Nc1nnc(C2CC2)o1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: HIJRXVCKOPPSKV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.48, ALogP 3.34, HBA 6, HBD 1, PSA 105.4, QED 0.67
Compound (SMILES): Cl.Nc1nonc1C(=O)NCCNCc1cc(Br)ccc1OCc1ccccc1F
InChIKey: DLTJNAQQRKNCRQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.3, ALogP 2.65, HBA 7, HBD 3, PSA 115.3, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(COc3cccc4cccnc34)o2)cc1
InChIKey: BLNVPVBRBVPWPF-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 391.45, ALogP 4.48, HBA 7, HBD 0, PSA 78.11, QED 0.34
Compound (SMILES): COc1ccc2nc(NC(=O)c3cc(C)oc3C)sc2c1
InChIKey: NROLNUQBIBNEAE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.36, ALogP 3.77, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): Brc1ccc2nc(-c3c[nH]c4ccccc34)cn2c1
InChIKey: TVOQQCQDXGJVJN-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 312.17, ALogP 4.25, HBA 2, HBD 1, PSA 33.09, QED 0.56
Compound (SMILES): COc1cc(OC)cc(C(=O)Oc2c(CN3CCOCC3)cc(Cl)c3cccnc23)c1
InChIKey: RPNTXLVUBUVFHD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 442.9, ALogP 3.96, HBA 7, HBD 0, PSA 70.12, QED 0.42
Compound (SMILES): CC(C)Nc1ncnc2c1cnn2-c1ccccc1
InChIKey: LKVKVGFFQMECQV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 253.31, ALogP 2.64, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): CCc1ccc2oc(=O)cc(CN3CCN(c4ccc(F)cc4)CC3)c2c1
InChIKey: YYGHISZHOVFORD-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 366.44, ALogP 3.82, HBA 4, HBD 0, PSA 36.69, QED 0.66
Compound (SMILES): CCOC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: AVSYRGUXUGNSSJ-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 346.39, ALogP 3.39, HBA 6, HBD 1, PSA 83.03, QED 0.57
Compound (SMILES): CCCC1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O
InChIKey: MPHPHYZQRGLTBO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.36, ALogP 2.06, HBA 4, HBD 0, PSA 56.22, QED 0.79
Compound (SMILES): N#C/C(=C/c1ccc(N2CCCCC2)o1)c1cccc(F)c1
InChIKey: OUPWYEZGLXGOCJ-QINSGFPZSA-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 296.35, ALogP 4.47, HBA 3, HBD 0, PSA 40.17, QED 0.78
Compound (SMILES): Cc1ccc(Cn2ncc(Cl)c(Cl)c2=O)cc1
InChIKey: YRIPMJIUOGUPRQ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 21960 nM (pChEMBL 4.659999847412109)
Descriptors: MW 269.13, ALogP 2.91, HBA 3, HBD 0, PSA 34.89, QED 0.84
Compound (SMILES): CC(=O)c1cccc(NC(=S)NC(=O)c2cccc(C)c2)c1
InChIKey: MNFHOBFSYCPUHO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 = 1887 nM (pChEMBL 5.71999979019165)
Descriptors: MW 312.39, ALogP 3.32, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CN(C)c1ccc(-c2cncnc2NCc2cccnc2)cc1
InChIKey: VRTLXPYNFWQBOA-UHFFFAOYSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 305.39, ALogP 3.22, HBA 5, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): COc1ccc2c(C)nc(Nc3nc(O)cc(-c4ccccc4)n3)nc2c1
InChIKey: NVMIBYLXLVBCEV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.39, ALogP 3.85, HBA 7, HBD 2, PSA 93.05, QED 0.57