lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c(C#N)c(N2CCN(CCOc3ccc(Cl)cc3)CC2)n1
InChIKey: ZUVIQGVPQYCQRJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.88, ALogP 3.42, HBA 5, HBD 0, PSA 52.39, QED 0.81
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N3CCCC3)c(NC(S)=Nc3ccc(SC(F)F)cc3)c2)cc1
InChIKey: SNEOEQKTQRSGSP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 564.71, ALogP 6.44, HBA 6, HBD 3, PSA 83.03, QED 0.12
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)c1ccc(Cl)c(Cl)c1
InChIKey: LKMSMQNVNZLANE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.33, ALogP 5.26, HBA 7, HBD 0, PSA 73.81, QED 0.29
Compound (SMILES): CC(OC(=O)CCCCCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: MYHCCODYUZNMMB-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 512.42, ALogP 4.16, HBA 6, HBD 2, PSA 113.93, QED 0.39
Compound (SMILES): COc1ccc(CCNc2c3ccccc3nc3ccccc23)cc1OC.Cl
InChIKey: FKAYXVNHYWCNSJ-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  7870 nM (pChEMBL 5.104000091552734)
Descriptors: MW 358.44, ALogP 5.06, HBA 4, HBD 1, PSA 43.38, QED 0.49
Compound (SMILES): Cc1cccc(-n2ncc3c(NCc4ccccc4)ncnc32)c1
InChIKey: CWFXOHOYOFDPNY-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 315.38, ALogP 3.74, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): COc1ccc(OC)c(C2C3=C(O)CCCC3=NC(C)=C2C(=O)Nc2nc3ccccc3s2)c1
InChIKey: GFQYCJDJPSVRDG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 475.57, ALogP 5.76, HBA 7, HBD 2, PSA 93.04, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(C=C(C#N)C#N)cc2)cc1
InChIKey: GMXZOFNGCHPWJT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 329.4, ALogP 4.67, HBA 3, HBD 1, PSA 76.68, QED 0.83
Compound (SMILES): Cc1cc(C)c(OCC(=O)Nc2nc(-c3ccccn3)cs2)c(C)c1
InChIKey: GFIBBYANFXZDMS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 353.45, ALogP 4.15, HBA 5, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/C=C/c1ccco1
InChIKey: IWSCRHCKSMAHNO-JBZDNPHWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.32, ALogP 2.5, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): CC1(C)Cc2c(sc3ncn4c(S)nnc4c23)CO1
InChIKey: LJNYIGHLJRFYGD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 292.39, ALogP 2.48, HBA 7, HBD 1, PSA 52.31, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)O)cc1N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O
InChIKey: YDBMUMGYEAEOKL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.32, ALogP 3.56, HBA 5, HBD 1, PSA 117.82, QED 0.42
Compound (SMILES): Clc1ccc(-c2cc(-c3ccccn3)on2)c(Cl)c1
InChIKey: LRQLTRSUHLYAHV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 291.14, ALogP 4.71, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)C1CCCN1S(=O)(=O)c1cccc2cccnc12
InChIKey: ZETDHMBTVUJVTF-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 449.45, ALogP 4.05, HBA 4, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccnc1
InChIKey: QILKGTFTBNHYFG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 315.8, ALogP 3.98, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): Nc1nc2ccccc2n1C(=O)c1ccc(F)cc1
InChIKey: JZTOXSYOZBXSKO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 255.25, ALogP 2.45, HBA 4, HBD 1, PSA 60.91, QED 0.73
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)cc2)c(C)c1
InChIKey: JOFQDKRPFGYGIH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 546.63, ALogP 3.73, HBA 7, HBD 2, PSA 155.79, QED 0.31
Compound (SMILES): Cc1nn(C)cc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc(C(C)C)cc1
InChIKey: GPLHSLYYVYUIIU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 492.69, ALogP 5.68, HBA 5, HBD 1, PSA 67.23, QED 0.44
Compound (SMILES): CCOc1cccc(C(=O)NC(=S)Nc2cccc(C)c2)c1
InChIKey: HCAUFUQQPBGKTA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.41, ALogP 3.52, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccco1
InChIKey: BCDYFWFMQLBQFC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.41, ALogP 3.28, HBA 4, HBD 1, PSA 79.62, QED 0.77
Compound (SMILES): Cc1nn(Cc2cccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)c(C)c1Br
InChIKey: OTOOVFDIROSTTJ-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 442.4, ALogP 5.01, HBA 3, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2CC)SC(C)C3)cc1
InChIKey: YGXUEOHWDHXMQX-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 433.56, ALogP 3.21, HBA 8, HBD 1, PSA 90.29, QED 0.41
Compound (SMILES): COC(=O)CSCc1nc2ccccc2nc1O
InChIKey: SDTKFAMBEJVFCU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.31, ALogP 1.74, HBA 6, HBD 1, PSA 72.31, QED 0.85
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2Cc2cccc(Cl)c2)n(C)c1=O
InChIKey: COLBYAUGEIQCEY-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 449.94, ALogP 2.69, HBA 7, HBD 0, PSA 65.06, QED 0.48
Compound (SMILES): CN(C)c1nc(C=C(C#N)C#N)c(Cl)n1-c1ccc(F)cc1
InChIKey: HFGHWXXQKWQBJJ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 21205 nM (pChEMBL 4.670000076293945)
Descriptors: MW 315.74, ALogP 3.16, HBA 5, HBD 0, PSA 68.64, QED 0.82
Compound (SMILES): Cc1ccc2nc(O)c3cc(C(=O)N4CCN(C(=O)c5ccco5)CC4)sc3c2c1
InChIKey: VDAXHPGBJCRVTD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.48, ALogP 3.65, HBA 6, HBD 1, PSA 86.88, QED 0.53
Compound (SMILES): CCCCCc1ccc(-c2ccc(/C=C/C(=O)O)cc2)nc1
InChIKey: YKTWXCMHHNUDNN-UKTHLTGXSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 295.38, ALogP 4.58, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): Cc1nn(-c2nc3ccccc3s2)c(N)c1-c1ccccc1
InChIKey: GSMUXMUMERCXHJ-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 306.39, ALogP 4.04, HBA 5, HBD 1, PSA 56.73, QED 0.61
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1ccccc1
InChIKey: NCRVWACIVRPBSD-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 485.64, ALogP 6.28, HBA 7, HBD 1, PSA 72.7, QED 0.27
Compound (SMILES): Cc1cccc(CNc2cc(-c3cccc(C#N)c3)ncn2)c1
InChIKey: YVAUFXHAHHUNJL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.37, ALogP 3.94, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): Cc1c(C(=O)OCc2ccccc2)[nH]c2c1C(=O)CC(c1ccco1)C2
InChIKey: POCFCSWCKQCOOT-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 349.39, ALogP 4.19, HBA 4, HBD 1, PSA 72.3, QED 0.72
Compound (SMILES): Cn1cc(-c2nc3cnc(Oc4ccccc4)nc3n(CCC#N)c2=O)c2ccccc21
InChIKey: RWAZSUHHJMXJSR-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 422.45, ALogP 4.05, HBA 8, HBD 0, PSA 98.62, QED 0.42
Compound (SMILES): CCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(-c3ccccc3)c2n1
InChIKey: PQPWKQHDJXKOEX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.45, ALogP 3.77, HBA 7, HBD 1, PSA 77.63, QED 0.5
Compound (SMILES): COc1cc2cc(/C=C/C(=O)c3ccco3)c(Cl)nc2cc1OC
InChIKey: QJYJKKXYHKRBKK-AATRIKPKSA-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 343.77, ALogP 4.39, HBA 5, HBD 0, PSA 61.56, QED 0.39
Compound (SMILES): CC(C)(CS(=O)(=O)[O-])NC(=O)CC[N+](C)(C)CCO
InChIKey: LUUUARBSUWGBDK-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Protein Phosphatase 1 (PP1). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Screening assay (PP1 inhibitors in singlate))]
Measurement: IC50 = 2463 nM (pChEMBL 5.610000133514404)
Descriptors: MW 296.39, ALogP -1.11, HBA 5, HBD 2, PSA 106.53, QED 0.44
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4c[nH]c5cc(F)ccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: BKNCPHNRWRSOTI-JZIVADLGSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 688.8, ALogP 6.16, HBA 6, HBD 1, PSA 96.87, QED 0.19
Compound (SMILES): O=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1ccccc1C(=O)O
InChIKey: QPFSDFFLHBYCIJ-NPDFUIFFSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 408.44, ALogP 3.62, HBA 5, HBD 2, PSA 103.78, QED 0.71
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(C)c(Br)c2)cc1
InChIKey: FHYSENNAGROFEP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.32, ALogP 3.96, HBA 3, HBD 3, PSA 87.3, QED 0.6
Compound (SMILES): O=C1C=C(c2ccc(Cl)cc2)C(=O)N1Nc1ccccc1
InChIKey: HKBBRGVRPBTDEA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.73, ALogP 3.12, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CC(C)C(Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)C(=O)O
InChIKey: SFXNLOPHCQYBNS-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 3768 nM (pChEMBL 5.420000076293945)
Descriptors: MW 388.49, ALogP 5.49, HBA 4, HBD 1, PSA 73.98, QED 0.57
Compound (SMILES): Cl.Cl.NCCc1c[nH]cn1
InChIKey: PPZMYIBUHIPZOS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Agonist activity at mouse H4R expressed in HEK293-SF-mH4R-His6-CRE-Luc cells incubated for 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 111.15, ALogP -0.09, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): Cc1c(C)c2cc(Cl)c(O)c(CN(C)C)c2oc1=O
InChIKey: CDCKEABDLGAAEC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 281.74, ALogP 2.83, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): COc1ccc(CNc2ccnc(-c3ccoc3)n2)c(OC)c1
InChIKey: XELANEAUUFFMIR-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.34, ALogP 3.37, HBA 6, HBD 1, PSA 69.41, QED 0.75
Compound (SMILES): CC(NC(=O)Nc1ccc(O)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: CQHCKCAUPXMJRY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.2, ALogP 3.4, HBA 2, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): CCOC(=O)c1c(-n2c(C)cc(C=C3C(=O)NC(=S)NC3=O)c2C)sc2c1CCCC2
InChIKey: CIDRMTABINCFNT-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.58, ALogP 3.13, HBA 7, HBD 2, PSA 89.43, QED 0.32
Compound (SMILES): CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21
InChIKey: MSIIQGRNGMMSTR-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 348.36, ALogP 2.86, HBA 5, HBD 3, PSA 100.01, QED 0.53
Compound (SMILES): O=S(=O)(c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1)N(CCO)CCO
InChIKey: MFSDVTHDZNQWBH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.92, ALogP 1.93, HBA 6, HBD 2, PSA 93.44, QED 0.68
Compound (SMILES): CC(C)CSC1=NSC2=NC(=O)/C(=C\c3coc4ccccc4c3=O)C(=N)N12
InChIKey: YDZOSJKXWVVGJE-DTGSLFFUSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.5, ALogP 3.76, HBA 7, HBD 1, PSA 99.09, QED 0.61
Compound (SMILES): Cc1sc2nc3c4ccccc4c(NCc4ccco4)nn3c(=O)c2c1C
InChIKey: ZVKQQLQTBIEXSC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.44, ALogP 4.28, HBA 7, HBD 1, PSA 72.43, QED 0.48
Compound (SMILES): Cc1cc(C)c2nc(NNC(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)sc2c1
InChIKey: MFHDEYXRRYOWCK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.61, ALogP 4.09, HBA 6, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): CC1CCCCN1C(=O)CSc1nnc(-c2ccc(Cl)s2)o1
InChIKey: VSISXXIZZNUZKP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.89, ALogP 3.94, HBA 6, HBD 0, PSA 59.23, QED 0.78
Compound (SMILES): O=C(O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccoc2CC3)cc1
InChIKey: RVHHPVQHQFIGDW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.28, ALogP 3.95, HBA 4, HBD 1, PSA 68.26, QED 0.76
Compound (SMILES): Nc1ccc2[nH]c(CCCCCCc3nc4cc(N)ccc4[nH]3)nc2c1
InChIKey: PTSIRYAGKQFWLI-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 348.45, ALogP 3.95, HBA 4, HBD 4, PSA 109.4, QED 0.3
Compound (SMILES): CCCCCCC(=O)N(O)C1CC(=O)N(c2ccc(C)cc2)C1=O
InChIKey: YGYWXJBHSBZDDQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.4, ALogP 2.82, HBA 4, HBD 1, PSA 77.92, QED 0.36
Compound (SMILES): COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: FJUTVSYIPSCFSE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.86, ALogP 3.82, HBA 8, HBD 0, PSA 102.92, QED 0.45
Compound (SMILES): O=C(c1ccco1)N1CCC2(CCCN(c3ccccn3)C2)CC1
InChIKey: YXPYYNPBEMOSRE-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.41, ALogP 3.2, HBA 4, HBD 0, PSA 49.58, QED 0.85
Compound (SMILES): O=C(/C=C\c1ccco1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: BEZQTLICSGQQAI-KTKRTIGZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.31, ALogP 4.02, HBA 4, HBD 1, PSA 72.45, QED 0.57
Compound (SMILES): Cc1c2c(=O)n(-c3nc4ccccc4s3)nc-2cc([O-])n1Cc1ccccc1.[Na+]
InChIKey: FKBRBFUSDADDDS-UHFFFAOYSA-M
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 388.45, ALogP 3.81, HBA 7, HBD 1, PSA 72.94, QED 0.51
Compound (SMILES): CN(C)c1nc(-c2cccc(C#N)c2)nc2ccccc12
InChIKey: MVHTXZAUTOTWNR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.33, ALogP 3.23, HBA 4, HBD 0, PSA 52.81, QED 0.72
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSC3=NCCS3)sc2c1
InChIKey: GTGJAMQDSUTRED-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.49, ALogP 3.47, HBA 7, HBD 1, PSA 63.58, QED 0.89
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3Cl)c(C#N)c(N)n2)o1
InChIKey: QUQSGBPPVGQVIP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.76, ALogP 4.42, HBA 4, HBD 1, PSA 75.84, QED 0.76
Compound (SMILES): O=C1C=C(Nc2cccc3cccnc23)c2ccccc2C1=O
InChIKey: XMTFENPYHJQFJS-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 47583 nM (pChEMBL 4.320000171661377)
Descriptors: MW 300.32, ALogP 3.45, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): CC(=O)Cc1nsc(Nc2ccc3c(c2)OCCO3)n1
InChIKey: ZAZMCEKFDOXOPX-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 291.33, ALogP 2.18, HBA 7, HBD 1, PSA 73.34, QED 0.93
Compound (SMILES): COc1ccc2nc(C)cc(Sc3nc4ccccc4s3)c2c1
InChIKey: PGWZWDHGBCTCBR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 9976.3 nM (pChEMBL 5)
Descriptors: MW 338.46, ALogP 5.31, HBA 5, HBD 0, PSA 35.01, QED 0.51
Compound (SMILES): O=C(N[C@@H](c1ccccc1)[C@@H]1C[C@H]1C(=O)NCc1ccccc1)OCc1ccccc1
InChIKey: RIIJQTXQLSQJRD-SMIHKQSGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.51, ALogP 4.61, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCCc4ccccc43)nc2s1
InChIKey: LCDSEKIGUNUGNW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 465.6, ALogP 4.73, HBA 7, HBD 0, PSA 68.34, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C(=O)NNC(=O)Nc3ccccc3)c3ccccc3n2)cc1
InChIKey: FHVYMHSLPZJMDF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 438.53, ALogP 5.67, HBA 3, HBD 3, PSA 83.12, QED 0.36
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1
InChIKey: JVYMCVGZXOSSBG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 13009 nM (pChEMBL 4.889999866485596)
Descriptors: MW 354.44, ALogP 2.74, HBA 6, HBD 0, PSA 62.47, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccco3)C2)o1
InChIKey: PEYAYDLYYOQRKF-CMDGGOBGSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 349.35, ALogP 4.8, HBA 6, HBD 0, PSA 85.02, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(CCC(C)C)c3nc4ccccc4nc23)cc1
InChIKey: DOKCXCIRWPEXIW-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.53, ALogP 4.35, HBA 6, HBD 1, PSA 90.87, QED 0.53
Compound (SMILES): Cn1c(C(=O)N2CCCC(C(=O)NCCCc3ccccc3)C2)cc2sccc21
InChIKey: MRQMPNSHAMNTFG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.56, ALogP 3.84, HBA 4, HBD 1, PSA 54.34, QED 0.63
Compound (SMILES): CN(C)c1ccc(-c2cncnc2Nc2ccc(F)cc2)cc1
InChIKey: KILDHUUBAHSDCI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.36, ALogP 4.09, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc(CC(C)=O)ns2)cc1
InChIKey: MWNZCQZNNMSJTI-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 433.49, ALogP 3.78, HBA 8, HBD 1, PSA 99, QED 0.48
Compound (SMILES): CC(C)C1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: UJYGDMFEEDNVBF-ZXRZBTPVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 561.68, ALogP 2.04, HBA 6, HBD 3, PSA 118.21, QED 0.53
Compound (SMILES): c1ccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1
InChIKey: MHNHDRQWOWBPAU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.39, ALogP 3.25, HBA 7, HBD 0, PSA 60.9, QED 0.51
Compound (SMILES): NCCNc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)cc1[N+](=O)[O-]
InChIKey: HCQAOEUGYLMAOT-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 406.47, ALogP 4.41, HBA 6, HBD 2, PSA 101.5, QED 0.48
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(Cc3ccccc3)o2)c(C)n1Cc1ccc2c(c1)OCO2
InChIKey: VMBKALXRQPPCCX-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 461.54, ALogP 4.83, HBA 8, HBD 0, PSA 79.38, QED 0.27
Compound (SMILES): O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c([N+](=O)[O-])c1
InChIKey: WQZYYJRVBIQUGH-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 2165 nM (pChEMBL 5.670000076293945)
Descriptors: MW 497.52, ALogP 2.8, HBA 8, HBD 4, PSA 150.12, QED 0.29
Compound (SMILES): O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1
InChIKey: UCXQBQPSKTUKRS-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1469 nM (pChEMBL 5.829999923706055)
Descriptors: MW 341.3, ALogP 2.97, HBA 6, HBD 1, PSA 86.48, QED 0.79
Compound (SMILES): COc1ccccc1-c1cc(NCc2cccnc2)ncn1
InChIKey: YITIDNUFEKAHRA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 292.34, ALogP 3.16, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccoc2C)sc2c1CCC2
InChIKey: MDBPHXAAOQMYLA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.36, ALogP 3.18, HBA 5, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): O=C(NNc1c2ccccc2nc2ccccc12)c1ccc(O)cc1
InChIKey: TVITVWGPKBSQHY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 329.36, ALogP 3.85, HBA 4, HBD 3, PSA 74.25, QED 0.39
Compound (SMILES): O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CCOCC1
InChIKey: MUZYMFWCTKVXSG-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 422.54, ALogP 4.95, HBA 6, HBD 1, PSA 67.35, QED 0.51
Compound (SMILES): c1ccc(COc2ccc(OCCCn3cncn3)cc2)cc1
InChIKey: PISGYADAWDJUIS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 3.33, HBA 5, HBD 0, PSA 49.17, QED 0.6
Compound (SMILES): Cc1ccc(/C=C/c2nnc(-c3cccs3)o2)cc1
InChIKey: KDEULOBQHLTUPO-CMDGGOBGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 268.34, ALogP 4.28, HBA 4, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(C)c4ccccc34)o2)cc1
InChIKey: DIXVJUCIQUFRQF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 405.48, ALogP 4.84, HBA 4, HBD 1, PSA 76.38, QED 0.53
Compound (SMILES): CCCn1nc(NC(=O)c2cccs2)c2cc3cc(OC)ccc3nc21
InChIKey: LIQJUSTWLWJXCU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 366.45, ALogP 4.32, HBA 6, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): CC(C)CC(=O)Nc1ccc(-c2cn3ccsc3n2)cc1
InChIKey: OOYUXDPRVIHAEV-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 299.4, ALogP 4.05, HBA 4, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): CC1CCCC(C)N1C(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1
InChIKey: IBEYQRIVKAUWCZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 353.25, ALogP 5.05, HBA 3, HBD 0, PSA 46.34, QED 0.76
Compound (SMILES): CCCC[n+]1c2ccccc2cc2ccccc21.[I-]
InChIKey: XPIJSKXSRUGYBM-UHFFFAOYSA-M
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  23930 nM (pChEMBL 4.620999813079834)
Descriptors: MW 236.34, ALogP 4.08, HBA 0, HBD 0, PSA 3.88, QED 0.48
Compound (SMILES): O=C(c1ccc(CSCc2ccccc2F)o1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIKey: XMUVHLLLTHCLJG-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 497.6, ALogP 3.44, HBA 8, HBD 0, PSA 74.94, QED 0.49
Compound (SMILES): Cc1c2ccccc2c(CSC(=N)N)c2ccccc12.Cl
InChIKey: VIBMUYOXJUCEMA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.4, ALogP 4.43, HBA 2, HBD 2, PSA 49.87, QED 0.41
Compound (SMILES): COc1ccc(C2(CNC(=O)/C=C/c3ccco3)CCCC2)cc1OC
InChIKey: MBUHXLRLEXBOPE-CSKARUKUSA-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.43, ALogP 3.94, HBA 4, HBD 1, PSA 60.7, QED 0.76
Compound (SMILES): O=C(Oc1c(Br)cc(C(=S)N2CCOCC2)cc1Br)c1ccc(Cl)cc1
InChIKey: TXXARFDHUJIHES-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 519.64, ALogP 5.09, HBA 4, HBD 0, PSA 38.77, QED 0.32