lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC1(Nc2ccccc2)CCN(CCc2ccccc2)CC1
InChIKey: VWCPMNASPOCMNY-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 305.43, ALogP 3.7, HBA 3, HBD 1, PSA 39.06, QED 0.92
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: HGVCNJWPHWWSIY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.48, ALogP 3.13, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): CC1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCO)CC(=O)N12
InChIKey: XAMJMOMNYYXGTP-SBNLOKMTSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 313.36, ALogP 0.82, HBA 3, HBD 2, PSA 76.64, QED 0.86
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(C(=O)O)c(O)c1
InChIKey: GJGMJRRUVUZYCV-ZROIWOOFSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 434.52, ALogP 3.38, HBA 7, HBD 3, PSA 106.94, QED 0.47
Compound (SMILES): CCC(CC)NC(=O)c1oc2ccccc2c1COc1ccccc1
InChIKey: VYEDDRDHSOTGSR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.42, ALogP 4.93, HBA 3, HBD 1, PSA 51.47, QED 0.66
Compound (SMILES): CCN1CCN(c2nc3sc4c(c3c3ncnn23)CC(C)CC4)CC1
InChIKey: DOXASNGRDAYCRB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.5, ALogP 2.61, HBA 7, HBD 0, PSA 49.56, QED 0.71
Compound (SMILES): COC(=O)c1c(N)sc2c1CCN(c1ncc(C(F)(F)F)cc1Cl)C2
InChIKey: NWUBXLKKYZCTEL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.8, ALogP 3.75, HBA 6, HBD 1, PSA 68.45, QED 0.79
Compound (SMILES): O=C1OCCC1Sc1nc2cc(Cl)ccc2n1Cc1ccccc1
InChIKey: RLWJVMPRIWVGGZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.85, ALogP 4.15, HBA 5, HBD 0, PSA 44.12, QED 0.66
Compound (SMILES): CC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1C
InChIKey: NLYKJMSLWBGFEG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 271.27, ALogP 2.4, HBA 4, HBD 1, PSA 76.38, QED 0.87
Compound (SMILES): CC1CCN(C(=O)Nc2cccc(NC(=O)N3CCC(C)CC3)c2)CC1
InChIKey: FLQOXGXDWXMDAA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.49, ALogP 4.21, HBA 2, HBD 2, PSA 64.68, QED 0.83
Compound (SMILES): CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O
InChIKey: JNZPBHZFNZWDPB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.52, ALogP 2.46, HBA 8, HBD 1, PSA 119.08, QED 0.47
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(-c3ccc(F)cc3)cs2)c1C(F)(F)F
InChIKey: VSYNBQYRQXSUNG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.34, ALogP 4.33, HBA 6, HBD 0, PSA 57.01, QED 0.5
Compound (SMILES): CCn1c(C[S+]([O-])Cc2ccc(Cl)cc2Cl)nnc1SCc1c(Cl)cccc1Cl
InChIKey: JNSWRBOHLKRDBO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 509.31, ALogP 6.65, HBA 5, HBD 0, PSA 53.77, QED 0.25
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)C1CC=CCC1C(=O)O
InChIKey: VRDMGVKMBHCNRY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.52, ALogP 4.81, HBA 5, HBD 2, PSA 92.7, QED 0.51
Compound (SMILES): Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2c1nc1n2CCCN1Cc1ccccc1
InChIKey: VFXGBAOPKLAYLT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.46, ALogP 2.49, HBA 7, HBD 0, PSA 65.06, QED 0.51
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)c1ccc(NC(=O)CCC(=O)O)cc1
InChIKey: PEBGEUBUEAYNCP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 360.8, ALogP 3.7, HBA 3, HBD 3, PSA 95.5, QED 0.73
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CSc2ccccc2)CC1
InChIKey: ZRKBEOYTFHXYCL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.42, ALogP 2.58, HBA 4, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): CCCCC(=O)Nc1ccc(Br)cc1C(=O)O
InChIKey: IUDXQIDQHRQBLF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.15, ALogP 3.28, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: HQAOZRYJJRPWSJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 445.55, ALogP 0.86, HBA 7, HBD 1, PSA 95.08, QED 0.7
Compound (SMILES): CC1CCN(S(=O)(=O)c2cn(CC(=O)Nc3cccc(C#N)c3)cn2)CC1
InChIKey: LACVJBNEONNBCM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 387.47, ALogP 1.81, HBA 6, HBD 1, PSA 108.09, QED 0.84
Compound (SMILES): O=C(c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)N1CCC[C@H]1CO
InChIKey: QVDRPYOVNSGGKN-QFIPXVFZSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 408.54, ALogP 3.37, HBA 4, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): Cc1ccccc1N=C(S)N(Cc1cccs1)C1CCCC1
InChIKey: CAADKFGYJDSMBK-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 330.52, ALogP 5.42, HBA 2, HBD 1, PSA 15.6, QED 0.45
Compound (SMILES): COc1ccc(CN2CCN(C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)CC2)c(OC)c1OC
InChIKey: FSDHIUXPGFGKEC-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 523.68, ALogP 2.52, HBA 8, HBD 0, PSA 88.62, QED 0.53
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)C[C@@H]4NC(=O)[C@H](Cc5ccccc5)NC4=O)c3)cc2C(F)(F)F)CC1
InChIKey: YGWAYIBBXLRYAT-KYJUHHDHSA-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 664.73, ALogP 3.96, HBA 6, HBD 4, PSA 122.88, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)Nc2ccncc2)cc1
InChIKey: HMNSRRVTSOQOEO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.36, ALogP 3.4, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): COc1ccccc1NC(=O)CCCNC(=O)Cn1cnc2sc(C)c(C)c2c1=O
InChIKey: ZVSQSURCFWPZEH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 428.51, ALogP 2.62, HBA 7, HBD 2, PSA 102.32, QED 0.54
Compound (SMILES): CN1CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1.Cl
InChIKey: ADGURVUKWMPYJH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.45, ALogP 3.13, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2CC1C(=O)Nc1cccc(C)c1
InChIKey: DYOXIGFLYMBIOQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.55, ALogP 3.09, HBA 4, HBD 1, PSA 86.79, QED 0.79
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIKey: GOUIPNRTUDVRKG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 317.41, ALogP 3.62, HBA 3, HBD 1, PSA 63.24, QED 0.88
Compound (SMILES): CC(C)Sc1nc(SCC(=O)O)c2c3c(sc2n1)COC(C)(C)C3
InChIKey: SYNYIRSRKXKANL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.55, ALogP 4.22, HBA 7, HBD 1, PSA 72.31, QED 0.47
Compound (SMILES): CC(C)C(=O)O/N=C(\N)c1ccccn1
InChIKey: AHBRXQZMUKORER-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 207.23, ALogP 0.9, HBA 4, HBD 1, PSA 77.57, QED 0.35
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)NNC(=O)Cc3ccccc3)n2C)cc1OC
InChIKey: PYJRESUXRAKLFH-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 441.51, ALogP 1.98, HBA 8, HBD 2, PSA 107.37, QED 0.41
Compound (SMILES): N#Cc1c(N)n(-c2ccc(O)cc2)c2nc3ccccc3nc12
InChIKey: FGSGJLCDBXHHTF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.31, ALogP 2.73, HBA 6, HBD 2, PSA 100.75, QED 0.56
Compound (SMILES): COc1ccccc1CNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: CWZGVKJFWWEGDE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.53, ALogP 2.34, HBA 6, HBD 1, PSA 102.01, QED 0.62
Compound (SMILES): Cc1nc(N2CCOCC2)nc(OCCN2CCOCC2)c1[N+](=O)[O-]
InChIKey: OEQKKDRHMMMVQR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.38, ALogP 0.24, HBA 9, HBD 0, PSA 103.09, QED 0.53
Compound (SMILES): COc1cccc2sc(Nc3nnc(-c4ccc(F)cc4)o3)nc12
InChIKey: TUNSTYGNRZSNSX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.36, ALogP 4.24, HBA 7, HBD 1, PSA 73.07, QED 0.6
Compound (SMILES): O=C(CSc1ccc([N+](=O)[O-])cc1)NNC(=O)c1ccccc1F
InChIKey: VLBGCLBAYOHUCX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 349.34, ALogP 2.29, HBA 5, HBD 2, PSA 101.34, QED 0.49
Compound (SMILES): O=C(/C=C(\c1ccccc1)n1cncn1)c1ccccc1
InChIKey: OVIZZCYKCQXXIQ-LFIBNONCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 275.31, ALogP 3.05, HBA 4, HBD 0, PSA 47.78, QED 0.54
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1
InChIKey: HBANLQXMKBWTAT-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 383.47, ALogP 3.33, HBA 4, HBD 1, PSA 83.13, QED 0.7
Compound (SMILES): CCC1CCCCN1Cc1ccc(OC)c(OC)c1
InChIKey: WCAJFGFVCQLWJF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 263.38, ALogP 3.47, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): COc1cc(C(=O)Nc2ccc3c(c2)ncn3C)cc(OC)c1OC
InChIKey: IVDMIURLYGNWDG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.37, ALogP 2.85, HBA 6, HBD 1, PSA 74.61, QED 0.77
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccco1)C(=O)c1ccc2c(c1)OCCO2
InChIKey: DDGAYEIIASTOKC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 525.61, ALogP 5.43, HBA 6, HBD 1, PSA 93.9, QED 0.35
Compound (SMILES): CCC(C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1
InChIKey: FTEADKODNNCGGW-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 297.35, ALogP 3.59, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): Cc1nn(C)c(C)c1N1C(=O)c2cccc3c(N)ccc(c23)C1=O
InChIKey: OJJIQVMOZAXPHT-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 320.35, ALogP 2.57, HBA 5, HBD 1, PSA 81.22, QED 0.55
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(COc2ccccc2Br)cc1
InChIKey: VPJYHDWSWGLERV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.27, ALogP 4.35, HBA 3, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)Nc3nccs3)ccc12
InChIKey: HHNBYQBFDNYHPH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.34, ALogP 2.58, HBA 6, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): O=C(CCN1CCN(CC(=O)Nc2ccccc2F)CC1)Nc1ccccc1F
InChIKey: ICUYZBJMNYOIBN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.45, ALogP 2.55, HBA 4, HBD 2, PSA 64.68, QED 0.75
Compound (SMILES): O=C(CCc1nnc2ccc(NCc3ccco3)nn12)N1CCN(c2ccc(F)cc2)CC1
InChIKey: XYAOVRRIKAKAPR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 449.49, ALogP 2.75, HBA 8, HBD 1, PSA 91.8, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: LCFWGPBKYDVOAX-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 342.35, ALogP 2.07, HBA 5, HBD 2, PSA 85.89, QED 0.84
Compound (SMILES): Cc1cc(NC(C)c2ccccc2)n2ncc(-c3ccccc3)c2n1
InChIKey: FAUYABAGAKLIGZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 328.42, ALogP 4.88, HBA 4, HBD 1, PSA 42.22, QED 0.58
Compound (SMILES): NC(=O)C1(NC(=O)[C@@H]2CC3(CC(c4cccc(NC(=O)[C@@H]5CCC(=O)N5)c4)=NO3)CN2C(=O)Cc2ccc(Cl)cc2)CC1
InChIKey: IVGQHWMDHKVUFD-AIOIJQMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 607.07, ALogP 1.4, HBA 7, HBD 4, PSA 172.29, QED 0.35
Compound (SMILES): CC(C)NC(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12
InChIKey: JNOSAILLRUZZOV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 4.05, HBA 4, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): CCOc1ccc(NC(S)=NCCCN2CCN(C3CCCCC3)CC2)cc1
InChIKey: UXGXCSOCOQWEDV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.62, ALogP 4.12, HBA 4, HBD 2, PSA 40.1, QED 0.3
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(C(C)N(C)C)n2-c2ccc(F)cc2)no1
InChIKey: XBULRTYASXPCQP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.47, ALogP 3.06, HBA 8, HBD 1, PSA 89.08, QED 0.61
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(N2CCCCCC2)s1
InChIKey: JRNATTGYIXBRPS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.48, ALogP 4.13, HBA 7, HBD 1, PSA 84.15, QED 0.73
Compound (SMILES): CCC1(C)CC(=O)N(c2ccc(F)c(Cl)c2)C(=O)C1
InChIKey: DDLZPBKVXXYIMN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.73, ALogP 3.55, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: CJIYULUIIQBLAZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.5, ALogP 2.44, HBA 6, HBD 1, PSA 102.01, QED 0.7
Compound (SMILES): CCSc1cc(C2C(C#N)=C(N)OC(C)=C2C(=O)OC)c(C)o1
InChIKey: LUGUILBIPHXDCT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.4, ALogP 2.95, HBA 7, HBD 1, PSA 98.48, QED 0.67
Compound (SMILES): COc1ccccc1N1C(=O)S/C(=C\c2cccs2)C1=O
InChIKey: BKUCORUQBOZHFL-LCYFTJDESA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 317.39, ALogP 4, HBA 5, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): Cc1oc(-c2cccc(F)c2)nc1CN1CCCCC1CCc1ccccn1
InChIKey: FZNMGFRHMFYOAJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 379.48, ALogP 5.17, HBA 4, HBD 0, PSA 42.16, QED 0.59
Compound (SMILES): O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc2ncccc2c1
InChIKey: WYGMMUBQAMBGGY-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 361.4, ALogP 2.37, HBA 4, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): CCN1CCN(c2cc(C(C)C)nc3c(-c4ccccc4)c(C)nn23)CC1
InChIKey: OWGLMKKLVSBNQO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.51, ALogP 3.97, HBA 5, HBD 0, PSA 36.67, QED 0.7
Compound (SMILES): COc1ccccc1/C=C/C(=O)Nc1cccc(C(C)=O)c1
InChIKey: MYLYSLSFQWZRTD-ZHACJKMWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.34, ALogP 3.55, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1
InChIKey: ZDPKGYJZHLNFIU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.47, ALogP 3.29, HBA 4, HBD 2, PSA 92.34, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1SC)S(C)(=O)=O
InChIKey: JDHYZTZAMPHYEG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.94, ALogP 3.48, HBA 5, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): CCCCn1c(SCc2ccccn2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: LUFMSJVBUGOGMU-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 359.46, ALogP 1.92, HBA 8, HBD 0, PSA 74.71, QED 0.63
Compound (SMILES): CC(C)Sc1nc(O)c2cnn(-c3ccccc3)c2n1
InChIKey: XVELRVLAUSXTAA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.36, ALogP 3.02, HBA 6, HBD 1, PSA 63.83, QED 0.59
Compound (SMILES): O=C(CCN1CCOCC1)NCC1COc2ccccc2O1
InChIKey: QYWMZEWUJPUDIM-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 306.36, ALogP 0.66, HBA 5, HBD 1, PSA 60.03, QED 0.87
Compound (SMILES): CC1(C)NC(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)C1=O
InChIKey: UFELJASGQNXAKA-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 = 281838.3 nM (pChEMBL 3.549999952316284)
Descriptors: MW 343.43, ALogP 1.8, HBA 3, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): COc1ccc(-c2cc(OC(=O)c3ccc(F)cc3)c3c(C)oc(C)c3c(=O)c2)cc1
InChIKey: QMUJKOXVDMHENR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 418.42, ALogP 5.44, HBA 5, HBD 0, PSA 65.74, QED 0.41
Compound (SMILES): Cc1cccc(CN2CCN(c3ccccn3)CC2)c1
InChIKey: NBRMOKWQGYRWBP-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 267.38, ALogP 2.71, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): CCN1CCN(c2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCC4)CC1
InChIKey: PNMMGTZVLLGSSI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.57, ALogP 2.71, HBA 8, HBD 0, PSA 57.62, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1
InChIKey: VAISLKHVLBPRTI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 482.4, ALogP 2.79, HBA 5, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): O=C(COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1
InChIKey: JZMUPYRWTGVRHQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.84, ALogP 1.46, HBA 6, HBD 2, PSA 114.71, QED 0.62
Compound (SMILES): CCCCCCC1CC(CCc2n[nH]c(S)n2)C(=O)O1
InChIKey: SRSOEBVNNJDAKO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.42, ALogP 2.93, HBA 5, HBD 2, PSA 67.87, QED 0.44
Compound (SMILES): NCc1nc(-c2ccc(Cl)cc2)no1
InChIKey: USMFKHRKUSNPBL-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 209.64, ALogP 1.85, HBA 4, HBD 1, PSA 64.94, QED 0.82
Compound (SMILES): CCc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=NNC(c1ccccc1)=N2
InChIKey: QRSVSKZTBKWNMQ-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 370.41, ALogP 4.59, HBA 5, HBD 1, PSA 79.89, QED 0.54
Compound (SMILES): Cc1ccc(CNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: CDNWBQYNOCSZIQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.39, ALogP 1.46, HBA 4, HBD 1, PSA 83.55, QED 0.91
Compound (SMILES): Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2[nH]nc3c2CCCC3)C1
InChIKey: GBTODTBDJIGBJP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.9, ALogP 3.99, HBA 3, HBD 1, PSA 66.06, QED 0.81
Compound (SMILES): Cc1sc2nc(-c3cccs3)nc(N3CCCN(C)CC3)c2c1C
InChIKey: OWDVNHZQAMPPHE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.54, ALogP 4.18, HBA 6, HBD 0, PSA 32.26, QED 0.69
Compound (SMILES): CCSc1nnc(NC(=O)c2cc3c(s2)CCCC3)s1
InChIKey: AAPNAISFQCCYES-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.48, ALogP 3.84, HBA 6, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])c1ccccc1
InChIKey: NJPUIIJXFYTYRK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 257.25, ALogP 2.86, HBA 4, HBD 0, PSA 69.44, QED 0.47
Compound (SMILES): Cc1ccc(NC2(C#N)C(=O)Nc3ccccc32)cc1C
InChIKey: SRQGGZFNROIJCS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.33, ALogP 3.09, HBA 3, HBD 2, PSA 64.92, QED 0.89
Compound (SMILES): COc1cccc(OCCOCCNCCO)c1
InChIKey: SHWCESBJWIXBRB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 255.31, ALogP 0.67, HBA 5, HBD 2, PSA 59.95, QED 0.6
Compound (SMILES): CN1CCN(CCc2nc3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2C)CC1
InChIKey: RAAMDBRJYZVAQD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.96, ALogP 3.03, HBA 6, HBD 1, PSA 62.63, QED 0.61
Compound (SMILES): CCOc1ccc(C2=C(C=C(C#N)C#N)C(c3ccccc3)c3ccccc3O2)cc1
InChIKey: ITGJDAWHVBNAOE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.47, ALogP 5.99, HBA 4, HBD 0, PSA 66.04, QED 0.49