lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(C)c2)c1
InChIKey: BXIZHAXEMYPDDG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.47, ALogP 5.83, HBA 3, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): COc1ccc(C(=O)c2ccc(Br)cc2)cc1
InChIKey: VFMPCNWWYIQPCN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.14, ALogP 3.69, HBA 2, HBD 0, PSA 26.3, QED 0.81
Compound (SMILES): COc1ccccc1C[C@@H](Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIKey: FQFJIJMMCVBRBL-KRWDZBQOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.47, ALogP 5.02, HBA 3, HBD 2, PSA 66.59, QED 0.43
Compound (SMILES): Cc1cc(O)nc(SCCCOc2ccccc2Cl)n1
InChIKey: SRMXSWLVQSWBAA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.81, ALogP 3.71, HBA 5, HBD 1, PSA 55.24, QED 0.5
Compound (SMILES): Cc1sc2nc(C3CC3)nc(NCCNS(C)(=O)=O)c2c1C
InChIKey: DOFJOAXPUOQJPL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.47, ALogP 2.15, HBA 6, HBD 2, PSA 83.98, QED 0.79
Compound (SMILES): C/C=C/COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccco1)C2
InChIKey: OGLZJGGVPOZKKC-ONEGZZNKSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.35, ALogP 3.56, HBA 4, HBD 1, PSA 72.3, QED 0.69
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C(c1ccco1)N(C(=O)c1csnn1)c1ccccc1
InChIKey: OLPDUYVOXGTERX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 462.49, ALogP 3.56, HBA 8, HBD 1, PSA 106.79, QED 0.45
Compound (SMILES): COCCCNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(C)cc1
InChIKey: HUTKPNIRZDSCFI-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 382.53, ALogP 2.47, HBA 4, HBD 1, PSA 75.71, QED 0.67
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc4c(-c5cccc(OC)c5)nn(C)c4s3)CC2)cc1
InChIKey: AFVNMKPJTBIDTM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 462.58, ALogP 4.28, HBA 7, HBD 0, PSA 59.83, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(C2Oc3ccccc3C3CC(c4ccccc4)=NN32)s1
InChIKey: MRNCMPNIQHLSNF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.43, ALogP 4.9, HBA 6, HBD 0, PSA 67.97, QED 0.48
Compound (SMILES): COC(=O)c1cc2n3ccccc3c(C)c(-c3ccccc3)c-2c1C(=O)OC
InChIKey: TXYUKFXMRKODMT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.41, ALogP 4.59, HBA 5, HBD 0, PSA 57.01, QED 0.49
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N/OC[C@@H](O)COCc3ccco3)[C@@H]2O)c1
InChIKey: QJEQPAQTZONTCF-SOALBRGXSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 469.49, ALogP 3.09, HBA 9, HBD 2, PSA 112.11, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc3c(N)c(C(=O)NC(C)C)sc3n2)cc1OC
InChIKey: CFFHVEUOORRBRV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 371.46, ALogP 3.7, HBA 6, HBD 2, PSA 86.47, QED 0.71
Compound (SMILES): COc1ccccc1C(C[N+](=O)[O-])c1c(N)n(C)c(=O)n(C)c1=O
InChIKey: RCJPUSOUOAULCR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2 mutant JAK2V617F: dose response cell-based high throughput screening assay for inhibitors of parental Ba/F3 cell viability. (Class of assay: confirmatory) [Related pubchem assays: 1446 (Primary screen.), 1486 (Counterscreen in triplicate.), 1691 (Dose response.)]
Measurement: IC50 = 6492 nM (pChEMBL 5.190000057220459)
Descriptors: MW 334.33, ALogP 0.08, HBA 8, HBD 1, PSA 122.39, QED 0.61
Compound (SMILES): O=c1c2c3c(sc2nc2sc(CN4CCOCC4)cn12)CCCC3
InChIKey: CVEXCQRTGUXYCE-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 361.49, ALogP 2.68, HBA 7, HBD 0, PSA 46.84, QED 0.7
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIKey: NETNWPQYEFZBEX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.34, ALogP 4.81, HBA 3, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cn(CCOC)c(=O)c3c2c2ccccc2n3C)CC1
InChIKey: XAAACMMTOLGCRQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.5, ALogP 2.05, HBA 7, HBD 0, PSA 86.01, QED 0.61
Compound (SMILES): COc1ccc(NC(=S)N(CCN2CCCCC2)Cc2ccco2)cc1
InChIKey: MYQURVNSEQDKRB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 373.52, ALogP 3.97, HBA 4, HBD 1, PSA 40.88, QED 0.74
Compound (SMILES): CC(C)c1ccc(Nc2nc(NCc3ccco3)nc(N3CCOCC3)n2)cc1
InChIKey: HXLGBQLQPXTICB-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 394.48, ALogP 3.78, HBA 8, HBD 2, PSA 88.34, QED 0.63
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)N1CCOCC1
InChIKey: ZQIKURSYQJVIRT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 250.25, ALogP 1.28, HBA 4, HBD 1, PSA 60.03, QED 0.82
Compound (SMILES): Cc1ccc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c(O)nc2c1
InChIKey: WRQJHYBHAYHWLI-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 453.56, ALogP 3.4, HBA 5, HBD 2, PSA 99.6, QED 0.6
Compound (SMILES): COc1ccc(OC)c(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)c1
InChIKey: BPHDPFDYLPFBTP-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 380.35, ALogP 3.7, HBA 7, HBD 3, PSA 109.36, QED 0.37
Compound (SMILES): CCn1c(S)nnc1CC(C)C
InChIKey: DLSIJZNEPJMFIM-UHFFFAOYSA-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 185.3, ALogP 1.79, HBA 4, HBD 1, PSA 30.71, QED 0.73
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CSCc3ccc(F)cc3)CC2)c1C
InChIKey: BUERNBFZBXJHNV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.51, ALogP 4.02, HBA 3, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): C=CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIKey: VWAUHUBQTDTCSG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.56, ALogP 3.28, HBA 6, HBD 1, PSA 101.62, QED 0.54
Compound (SMILES): CCN(Cc1cc(=O)n2ccsc2n1)c1cccc2ccccc12
InChIKey: PHPAORORRJNKAU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.43, ALogP 3.94, HBA 5, HBD 0, PSA 37.61, QED 0.57
Compound (SMILES): COc1cc2c(cc1NC(=O)CN1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)oc1ccccc12
InChIKey: IISCBGUCYQWBJH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 497.55, ALogP 3.68, HBA 6, HBD 1, PSA 92.09, QED 0.44
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)o2)CC1c1ccc(F)cc1
InChIKey: BWTAWTGHFNPBQQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.31, ALogP 3.42, HBA 3, HBD 0, PSA 45.81, QED 0.85
Compound (SMILES): Cc1nn(Cc2ccccc2)c2c1C(c1ccco1)C(C#N)=C(N)O2
InChIKey: AMVUBJGOJIQFDS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 332.36, ALogP 3.05, HBA 6, HBD 1, PSA 90, QED 0.8
Compound (SMILES): CN1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccco3)cc2)CC1
InChIKey: YMGYNKPGRQPBIK-CMDGGOBGSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 370.48, ALogP 2.56, HBA 5, HBD 2, PSA 60.75, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)cc1
InChIKey: DWQZVNMOZYKLSJ-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 467.57, ALogP 3.82, HBA 4, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2cccc(C(F)(F)F)c2)N=C(S)N1c1ccccc1
InChIKey: YCFLSZFDRPDDRL-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 512.51, ALogP 6.37, HBA 5, HBD 2, PSA 87.84, QED 0.24
Compound (SMILES): O=C(Nc1ccc(N2CCN(c3ccc(O)cc3)CC2)cc1)Oc1ccccc1
InChIKey: IKRKMYDCUZYKHX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 389.46, ALogP 4.33, HBA 5, HBD 2, PSA 65.04, QED 0.7
Compound (SMILES): CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1)c1nc2c(C)cccc2s1.Cl
InChIKey: UBKRVSZVHICRGB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 542.77, ALogP 5.55, HBA 6, HBD 0, PSA 73.82, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)c2cccnc2Nc2ccc(OC)cc2)cc1
InChIKey: VTNDNVVFRDNPHG-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 349.39, ALogP 4.09, HBA 5, HBD 2, PSA 72.48, QED 0.7
Compound (SMILES): COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(C)=O)cc1
InChIKey: QMQNARXGXSUFLB-PLACYPQZSA-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 388.42, ALogP 2.8, HBA 5, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): CC(NC(=O)COC(=O)c1ccccc1Nc1ccccc1)c1ccccc1
InChIKey: XVCRVBNDLGOWSW-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 374.44, ALogP 4.46, HBA 4, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): COC(=O)C1=CN(Cc2cccs2)C=C(C(=O)OC)C1c1cccc(OC)c1OC
InChIKey: VUQPIEHTTYFBSG-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 429.49, ALogP 3.48, HBA 8, HBD 0, PSA 74.3, QED 0.62
Compound (SMILES): COc1ccc(C2NCCc3[nH]cnc32)cc1
InChIKey: UOPHZIRDFPECOW-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  3349.3 nM (pChEMBL 5.474999904632568)
Descriptors: MW 229.28, ALogP 1.65, HBA 3, HBD 2, PSA 49.94, QED 0.82
Compound (SMILES): Cc1ccc2cccc(OC(=O)c3ccc4c(c3)OCCO4)c2n1
InChIKey: OGUUUXPDVRKQID-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 321.33, ALogP 3.53, HBA 5, HBD 0, PSA 57.65, QED 0.53
Compound (SMILES): COc1ccc(OCC(=O)N2CCN(c3nnc(-c4ccc(C)cc4)c4ccccc34)CC2)cc1
InChIKey: XOESIHXJXGAJKJ-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 468.56, ALogP 4.34, HBA 6, HBD 0, PSA 67.79, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(/C=C2\SC(=O)N(CCNC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)C2=O)cc1
InChIKey: CWGWZHGKDQAWHG-QJOMJCCJSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 557.69, ALogP 3.47, HBA 7, HBD 1, PSA 113.09, QED 0.52
Compound (SMILES): Cc1ccccc1Nc1c(-c2cc(Br)ccc2F)nc2ccccn12
InChIKey: CIEXPDQTAJTTCW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.26, ALogP 5.95, HBA 3, HBD 1, PSA 29.33, QED 0.46
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccnc1
InChIKey: GRRSACMHQHRSQT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.37, ALogP 1.86, HBA 4, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): COc1ccc(C(=O)c2ccccc2O)c(O)c1
InChIKey: MEZZCSHVIGVWFI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 244.25, ALogP 2.34, HBA 4, HBD 2, PSA 66.76, QED 0.81
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(=O)c3ccccc3)c(C)oc2=O)cc1
InChIKey: QIJKVQQIGWSIRT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.37, ALogP 3.44, HBA 5, HBD 1, PSA 85.61, QED 0.7
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccc(Br)cc2)cc2c1C(=O)CC(C)(C)O2
InChIKey: NZIHNHZBKUJTOF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.29, ALogP 4.52, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): CCOC(=O)C(C)n1nc(/C=C/c2ccccc2)ccc1=O
InChIKey: BYZVOSQYKHOXMK-MDZDMXLPSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.34, ALogP 2.54, HBA 5, HBD 0, PSA 61.19, QED 0.8
Compound (SMILES): CCn1cc(C2=NC(CC(C)C)CO2)c2ccccc21
InChIKey: BGVUABVMKMFELP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.38, ALogP 3.85, HBA 3, HBD 0, PSA 26.52, QED 0.83
Compound (SMILES): Cl.NC(=O)C(=CNc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C(N)=O
InChIKey: HBELABUNJFDDRU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.22, ALogP 2.38, HBA 5, HBD 3, PSA 111.1, QED 0.43
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c(OC)c1
InChIKey: JDQNUEOWXXAZHW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.51, ALogP 3.56, HBA 6, HBD 1, PSA 66.93, QED 0.68
Compound (SMILES): CCOC(=O)c1sc2nc(C)n(CC(=O)NCc3ccco3)c(=O)c2c1C
InChIKey: DZWZPNMBBVTXLK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 389.43, ALogP 2.16, HBA 8, HBD 1, PSA 103.43, QED 0.65
Compound (SMILES): CC(C)C1COC(c2cccc3ccccc23)=N1
InChIKey: BOUPXYXHWKSTJU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 239.32, ALogP 3.64, HBA 2, HBD 0, PSA 21.59, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCCc5ccccc54)sc3c2)cc1
InChIKey: SBLUBJVOIDNSRA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 473.62, ALogP 5.93, HBA 5, HBD 1, PSA 62.3, QED 0.37
Compound (SMILES): CSc1ccccc1-c1nnc(S)o1
InChIKey: FWDJIBHZKZYFRV-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 224.31, ALogP 2.75, HBA 5, HBD 1, PSA 38.92, QED 0.63
Compound (SMILES): Cc1nn(C)c(C(=O)Nc2cccc(Nc3ccccc3)c2)c1[N+](=O)[O-]
InChIKey: HARIBRLFPDAJAQ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.37, ALogP 3.63, HBA 6, HBD 2, PSA 102.09, QED 0.54
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)Cc2ccccc2)C1)N1CCc2ccccc21
InChIKey: RGAQUSYPEQORNY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 384.5, ALogP 2.82, HBA 3, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1
InChIKey: BWBIQYALZKNOJQ-FQEVSTJZSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 506.56, ALogP 2.57, HBA 7, HBD 3, PSA 139.48, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCCCN(C)C)o2)cc1OC
InChIKey: MWLNXCATBQOBEM-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 330.39, ALogP 2.59, HBA 7, HBD 1, PSA 83.55, QED 0.74
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(NC(=O)Nc2ccc(C)cc2)s1
InChIKey: WWJBDXMMXZXING-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.53, ALogP 4.23, HBA 7, HBD 3, PSA 105.24, QED 0.38
Compound (SMILES): Cc1ccc(CSc2nc3cccnc3n2Cc2ccc(C(=O)NCc3cccs3)cc2)cc1
InChIKey: FBGFBZLBUZTXMF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 484.65, ALogP 6.07, HBA 6, HBD 1, PSA 59.81, QED 0.27
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccc(Cl)cc1
InChIKey: RSNZOQQLZNHVPF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.74, ALogP 3.12, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): CC(C)c1ccccc1N=C(S)NN(Cc1ccccc1)c1ccccc1
InChIKey: MYJSZVZCIZXXGZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.54, ALogP 5.94, HBA 2, HBD 2, PSA 27.63, QED 0.24
Compound (SMILES): CCC(=O)Nc1c(C#N)c2nc3ccccc3nc2n1-c1ccc(C)cc1
InChIKey: CXYBCMWLQRVUSX-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 355.4, ALogP 4.1, HBA 5, HBD 1, PSA 83.6, QED 0.6
Compound (SMILES): CCOc1ccc(N2C(=O)NC(=O)/C(=C/Nc3ccc(N(CC)CC)cc3)C2=O)cc1
InChIKey: YRBNOMARKSIGQD-HKWRFOASSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 422.49, ALogP 3.51, HBA 6, HBD 2, PSA 90.98, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(O)c(N=NC(S)=NCC3CCCO3)c2c1
InChIKey: MMQIWRZEEWTZDF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.37, ALogP 3.33, HBA 6, HBD 3, PSA 125.47, QED 0.2
Compound (SMILES): CCc1cccc(C)c1NC(=O)C1CCN(c2nn3c(=O)cc(C)nc3s2)CC1
InChIKey: GMSBPPLMTAZRQB-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 411.53, ALogP 3.19, HBA 7, HBD 1, PSA 79.6, QED 0.71
Compound (SMILES): CCC(=O)Nc1cccc(NC(=S)NC(=O)Cc2ccccc2)c1
InChIKey: BUHKIBZMBBHVDR-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 341.44, ALogP 3.09, HBA 3, HBD 3, PSA 70.23, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)c2cnc3ccccc3n2)cc1
InChIKey: RGXQURWAQNHJPC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.34, ALogP 2.47, HBA 5, HBD 0, PSA 69.15, QED 0.74
Compound (SMILES): CCNC(=O)CSc1nnc(C2CC2)n1-c1ccccc1
InChIKey: RTPHRBVZFQRZPB-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.4, ALogP 2.37, HBA 5, HBD 1, PSA 59.81, QED 0.83
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)cc2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: XBFIAXVQEBQLNV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 444.53, ALogP 4.8, HBA 4, HBD 1, PSA 79.62, QED 0.63
Compound (SMILES): O=C(CCCN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1ccc(O)cc1
InChIKey: GMUUGQDQBNULBP-DURWOYGOSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 408.48, ALogP 4.4, HBA 5, HBD 2, PSA 86.71, QED 0.52
Compound (SMILES): COc1cccc(-c2cc(=O)c3ccc(OC)cc3o2)c1
InChIKey: GUHXVSRRBMHSSC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): COc1ccc(C(=O)NCC(c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: CJHNUDNLJFQKSY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.52, ALogP 3.52, HBA 5, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): O=C(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1ccc2c(c1)OCO2
InChIKey: AOGXBRAWKJHJEZ-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 365.41, ALogP 3.64, HBA 6, HBD 1, PSA 65.38, QED 0.77
Compound (SMILES): CCOC(=O)C1CCN(Cc2c(O)ccc3ccccc23)CC1
InChIKey: LHSFABKSUGCJKP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.4, ALogP 3.32, HBA 4, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): Cl.Nc1ccc2[nH]cnc2c1
InChIKey: JBBDFXOCBQKHMN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 133.15, ALogP 1.15, HBA 2, HBD 2, PSA 54.7, QED 0.53
Compound (SMILES): Cc1cc(C)c(NC(=O)Cn2c(=O)n(CCC(=O)N3CCc4ccccc4C3)c(=O)c3ccccc32)c(C)c1
InChIKey: HVLWWZKCCKDWNE-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 524.62, ALogP 3.7, HBA 6, HBD 1, PSA 93.41, QED 0.42
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc2c(c1)ncn2C1CCCCC1
InChIKey: KLEMSSSVSLEGOD-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 335.47, ALogP 4.08, HBA 4, HBD 1, PSA 63.99, QED 0.86
Compound (SMILES): C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1
InChIKey: FCWYNTDTQPCVPG-LOCCHRAXSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.5, ALogP 4.94, HBA 4, HBD 1, PSA 59.67, QED 0.6
Compound (SMILES): Cc1cc(=O)oc2cc(Oc3ncccn3)ccc12
InChIKey: AOMMDYNYZLXEPQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 254.25, ALogP 2.68, HBA 5, HBD 0, PSA 65.22, QED 0.66
Compound (SMILES): COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCOc1ccc(C)cc1
InChIKey: AGBIQTWJQSVPFE-OTXCQBAASA-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 433.46, ALogP 3.91, HBA 6, HBD 1, PSA 93.44, QED 0.53
Compound (SMILES): C=CCN=C(S)Nc1ccc2nc(C)oc2c1
InChIKey: WAMSLOVFRZZAKX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 247.32, ALogP 3.02, HBA 3, HBD 2, PSA 50.42, QED 0.38
Compound (SMILES): Nc1ccc2nc(-c3ccccc3)sc2c1
InChIKey: KRLJYUSJAVJLTM-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 226.3, ALogP 3.55, HBA 3, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): CCCCN(C(=O)NC(=O)Nc1nc2ccc(OC)cc2s1)S(C)(=O)=O
InChIKey: JZOIPTZQZZNVQP-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 = 3914 nM (pChEMBL 5.409999847412109)
Descriptors: MW 400.48, ALogP 2.61, HBA 7, HBD 2, PSA 117.7, QED 0.77
Compound (SMILES): CN1CCN(c2nc(N3CCN(CCO)CC3)nc3ccccc23)CC1.Cl
InChIKey: PNBYTPVGTTWJOZ-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 356.47, ALogP 0.5, HBA 7, HBD 1, PSA 58.97, QED 0.86
Compound (SMILES): CCOC(=O)c1c(N2C(=O)C3C4C=CC(C4)C3C2=O)sc2c1CCC(C)C2
InChIKey: FABZOJQAWLJUQV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 385.49, ALogP 3.36, HBA 5, HBD 0, PSA 63.68, QED 0.45
Compound (SMILES): OCCN(CCO)c1cnc(O)nc1O
InChIKey: XMRSNGNINZMZSS-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 215.21, ALogP -1.32, HBA 7, HBD 4, PSA 109.94, QED 0.48
Compound (SMILES): Cc1ccc(C)c(OCCn2c(CCNC(=O)C3CCCCC3)nc3ccccc32)c1
InChIKey: VVOYGIWTYBVGNT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 419.57, ALogP 4.97, HBA 4, HBD 1, PSA 56.15, QED 0.56
Compound (SMILES): Cc1ccccc1-c1nc2cc(NC(=O)C3CC3)ccc2o1
InChIKey: BSCFIFXHLNDBGW-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 292.34, ALogP 4.15, HBA 3, HBD 1, PSA 55.13, QED 0.79