lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CNc1nc(-c2cc(C)n(C)c2C)cs1
InChIKey: VYHKIGWVACXIMJ-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.45, ALogP 4.39, HBA 5, HBD 1, PSA 39.08, QED 0.76
Compound (SMILES): COC(=O)c1ccc(NC(=O)NC(C)c2c(-n3cccc3)sc(C)c2C)cc1
InChIKey: XCWQPOXCCBBKFU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.5, ALogP 4.82, HBA 5, HBD 2, PSA 72.36, QED 0.61
Compound (SMILES): C=CCNc1nc(N2CCCC2)nc2ccccc12
InChIKey: ZHBZKSPOQFXRSY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.34, ALogP 2.83, HBA 4, HBD 1, PSA 41.05, QED 0.85
Compound (SMILES): CCn1c(COc2cccc(C)c2)nnc1SCC(=O)CC(=O)Nc1ccccc1OC
InChIKey: MYGCQHVXOOZUPT-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 454.55, ALogP 3.88, HBA 8, HBD 1, PSA 95.34, QED 0.35
Compound (SMILES): Clc1ccsc1-c1ccc2ccccc2n1
InChIKey: ZSWGONVZIZGWJN-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 245.73, ALogP 4.62, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): CCOCC(=O)Nc1c(C(=O)Nc2ccccc2OC)oc2ccccc12
InChIKey: ZBGVEEHSLWGUJP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.39, ALogP 3.67, HBA 5, HBD 2, PSA 89.8, QED 0.66
Compound (SMILES): CC(C)CC1C(C#N)=C(N)Oc2[nH]nc(-c3ccccc3)c21
InChIKey: HJKVKJIUEPNLHI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.36, ALogP 3.29, HBA 4, HBD 2, PSA 87.72, QED 0.91
Compound (SMILES): Cn1c(=O)c2ncn(CC(=O)Nc3ccc4c5c(cccc35)CC4)c2n(C)c1=O
InChIKey: JYHSVDXOYAZXTG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.42, ALogP 1.32, HBA 7, HBD 1, PSA 90.92, QED 0.57
Compound (SMILES): O=C1/C(=C\c2ccc(O)cc2)SC(=S)N1c1cccnc1
InChIKey: QMICZQHBCZSATN-MDWZMJQESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 314.39, ALogP 3.19, HBA 5, HBD 1, PSA 53.43, QED 0.68
Compound (SMILES): COc1ccc(OC)c(C(=O)C2COC(=O)C2)c1
InChIKey: UFPRGAOUMCDPCW-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 250.25, ALogP 1.45, HBA 5, HBD 0, PSA 61.83, QED 0.6
Compound (SMILES): CCSc1nc(-c2ccc(OC)cc2)n(-c2nc3ccccc3s2)n1
InChIKey: XLFXGYUPNVZYAB-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 368.49, ALogP 4.66, HBA 7, HBD 0, PSA 52.83, QED 0.48
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: GOXHMBXBZFZABL-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 468.49, ALogP 2.92, HBA 7, HBD 2, PSA 112.19, QED 0.57
Compound (SMILES): Cn1c(-c2cc3ccc(OC(=O)C(C)(C)C)cc3oc2=O)nc2ccccc21
InChIKey: SLVVLPLLOLFSNR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 4.3, HBA 6, HBD 0, PSA 74.33, QED 0.3
Compound (SMILES): CCCCOC(=O)Nc1sc2c(c1C(=O)OC)CCC2
InChIKey: CAVOCRZWSBMIPC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.38, ALogP 3.37, HBA 5, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): Cc1nn2c(N3CCN(C)CC3)cc(C(C)(C)C)nc2c1-c1ccccc1
InChIKey: BOPZIFGDYDKFKQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.51, ALogP 3.75, HBA 5, HBD 0, PSA 36.67, QED 0.69
Compound (SMILES): Nc1ncc2c(n1)CC(c1ccco1)CC2=O
InChIKey: SOJUSNIBPPMLCC-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  56800 nM (pChEMBL 4.245999813079834)
Descriptors: MW 229.24, ALogP 1.56, HBA 5, HBD 1, PSA 82.01, QED 0.8
Compound (SMILES): Br.CCCCn1c(=N)n(CC(=O)C(C)(C)C)c2ccccc21
InChIKey: HMMAKYFNGAIMGF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.41, ALogP 3.34, HBA 4, HBD 1, PSA 50.78, QED 0.9
Compound (SMILES): CC[C@H](C)/C=C(C)/C=C/C(=O)Cc1cc(O)c(C)c(O)c1C=O
InChIKey: SRUILBLGVMJFPG-YDROHTJRSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.4, ALogP 3.88, HBA 4, HBD 2, PSA 74.6, QED 0.45
Compound (SMILES): Sc1nc2cc(Cl)ccc2s1
InChIKey: NKYDKCVZNMNZCM-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 201.7, ALogP 3.24, HBA 3, HBD 1, PSA 12.89, QED 0.65
Compound (SMILES): C=CCSc1nc(C)cc(/C=C\c2ccccc2)c1C#N
InChIKey: SDJYDNJZTOUFJP-KTKRTIGZSA-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 292.41, ALogP 4.71, HBA 3, HBD 0, PSA 36.68, QED 0.59
Compound (SMILES): CCOc1cc2c(C#N)c(N3CCCCC3)nc(N)c2c(N)n1
InChIKey: HDSGBFAXQQJPRM-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 312.38, ALogP 2.05, HBA 7, HBD 2, PSA 114.08, QED 0.89
Compound (SMILES): C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)[C@@H](C)CCO)C1
InChIKey: NHRPQZPEFISTCQ-BXMDZJJMSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.55, ALogP 3.17, HBA 6, HBD 2, PSA 93.06, QED 0.61
Compound (SMILES): CC1CCCN(CCOc2ccc3ccccc3c2Br)C1.O=C(O)C(=O)O
InChIKey: AAVYQEIAQDJKNU-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 348.28, ALogP 4.71, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2cc3ccccc3o2)nc1C
InChIKey: XXADPKJLXKKTIG-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 330.37, ALogP 3.63, HBA 6, HBD 1, PSA 81.43, QED 0.74
Compound (SMILES): S=C(Nc1cccc(Cl)c1)Nc1cccc2cnccc12
InChIKey: YTZHGDVARPYGBP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 313.81, ALogP 4.7, HBA 2, HBD 2, PSA 36.95, QED 0.67
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc4c(c3)NC(=O)CS4)ccc2Cl)c(C)c1
InChIKey: NYNTXZXHPCVZIY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 502.02, ALogP 5.05, HBA 5, HBD 3, PSA 104.37, QED 0.45
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: GXNWQBGSHNETMO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 468.88, ALogP 5.09, HBA 3, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): O=c1c(C(c2ccccn2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: AMVQKYZUUAAEMJ-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 413.39, ALogP 3.89, HBA 7, HBD 2, PSA 113.77, QED 0.46
Compound (SMILES): Cc1cc(C)c2sc(NC(=O)C3=COCCO3)nc2c1
InChIKey: UAKFWPXYYNWWLE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 290.34, ALogP 2.74, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): C[N+]1=C2C=CC=CC=C2SC12C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C2[N+](=O)[O-]
InChIKey: ZJFOXBNOYKAJHK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 362.32, ALogP 1.31, HBA 7, HBD 0, PSA 138.42, QED 0.31
Compound (SMILES): C[N+]1(C)C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2.[I-]
InChIKey: FAVUCMGCKDICCE-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 75686.3 nM (pChEMBL 4.119999885559082)
Descriptors: MW 299.39, ALogP 3.09, HBA 2, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): CCC/C=C(\CCC)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: YUEZTTHPMSNKBV-MUFRIFMGSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 493.63, ALogP 8.44, HBA 1, HBD 1, PSA 29.1, QED 0.17
Compound (SMILES): CCCCc1ccc(NC(S)=NCC2CCCO2)cc1
InChIKey: PODFYMUYOIDQOG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.45, ALogP 3.91, HBA 2, HBD 2, PSA 33.62, QED 0.47
Compound (SMILES): CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)NC2CCCC2)cc1
InChIKey: FIMBLOMPKVYEQI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 394.48, ALogP 4.38, HBA 6, HBD 1, PSA 83.36, QED 0.56
Compound (SMILES): Cc1ccccc1N=C(S)NNc1ncc(C(F)(F)F)cc1Cl
InChIKey: RRBAARYDQIXDBA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 39328 nM (pChEMBL 4.409999847412109)
Descriptors: MW 360.79, ALogP 4.6, HBA 3, HBD 3, PSA 49.31, QED 0.32
Compound (SMILES): Cc1nc2nc(-c3ccc(F)cc3)cn2nc1C
InChIKey: ORWDLSSACCSDRT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 242.26, ALogP 2.55, HBA 4, HBD 0, PSA 43.08, QED 0.66
Compound (SMILES): CCOc1ccc(NC(S)=Nc2ccc3nsnc3c2)cc1
InChIKey: BESWLCDPXSVTTF-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.44, ALogP 4.12, HBA 5, HBD 2, PSA 59.4, QED 0.43
Compound (SMILES): COc1ccc2[nH]cc(CCNc3cc(-c4cccnc4)ncn3)c2c1
InChIKey: OEQBTQBMZJLFGU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.41, ALogP 3.68, HBA 5, HBD 2, PSA 75.72, QED 0.56
Compound (SMILES): O=C(COc1ccccc1)Nc1cccc2nsnc12
InChIKey: UPPRCSGVMYMIIQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.33, ALogP 2.71, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): Cc1ccc2nc(O)c(-c3nc4cc(C)ccn4c3NCc3ccco3)cc2c1
InChIKey: YKFYLMFDHXWGDC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 9923.7 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 5.08, HBA 6, HBD 2, PSA 75.59, QED 0.45
Compound (SMILES): COc1cccc(-c2nc(NCC3CCCO3)c3ccccc3n2)c1O
InChIKey: SOUNIKZJXQFRPH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.41, ALogP 3.6, HBA 6, HBD 2, PSA 76.5, QED 0.73
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nnc(S)n2Cc2ccccc2)c1
InChIKey: AQJIGPKXAIINEO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.35, ALogP 3.19, HBA 6, HBD 1, PSA 73.85, QED 0.46
Compound (SMILES): O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3ccccc3)CC2)C(=O)c2ccccc21
InChIKey: IGVBOXJPXTXGSG-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 479.58, ALogP 3.14, HBA 7, HBD 1, PSA 86.79, QED 0.61
Compound (SMILES): O=Cc1cn(CCCOc2ccccc2)c2ccccc12
InChIKey: TUFHKWAMHITYSZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 279.34, ALogP 3.92, HBA 3, HBD 0, PSA 31.23, QED 0.51
Compound (SMILES): COc1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1
InChIKey: SNFNEAMPSJJIQE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.32, ALogP 3.36, HBA 5, HBD 0, PSA 57.26, QED 0.53
Compound (SMILES): CCOC(=O)Cc1nnc(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)s1
InChIKey: UGUDLUQXKLGZRU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 443.51, ALogP 2.2, HBA 11, HBD 1, PSA 124.78, QED 0.34
Compound (SMILES): O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIKey: BONXKLIWVLZFBR-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 406.53, ALogP 2.66, HBA 4, HBD 1, PSA 83.55, QED 0.83
Compound (SMILES): Cc1c(C(=O)Oc2cc(N)n(S(C)(=O)=O)n2)cccc1[N+](=O)[O-]
InChIKey: YHIUZIQTRFFLOH-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 340.32, ALogP 0.71, HBA 9, HBD 1, PSA 147.42, QED 0.49
Compound (SMILES): N#CC(C#SN)=C1CCCCC1
InChIKey: QYUBDLFGIHUQRW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 180.28, ALogP 2.34, HBA 2, HBD 1, PSA 49.81, QED 0.46
Compound (SMILES): CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3cc(OC)c(OC)cc3c2=O)cc1
InChIKey: IVIMJYKGZQNGAI-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 514.53, ALogP 4.18, HBA 8, HBD 1, PSA 105.09, QED 0.35
Compound (SMILES): O=C(NC1CCCCCCC1)c1ccccc1O
InChIKey: MRBSNCWFEALXNY-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 247.34, ALogP 3.23, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): COc1ccccc1-n1c(SCC(N)=O)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: VOLQHIMUSFKTJG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based high throughput dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays: 1880 (Summary AID.), 2148 (Screening assay (MCHR1 antagonists).), 1952 (Screening assay (GPR7 antagonists).), 1861 (Screening assay (GPR7 antagonists).)]
Measurement: IC50 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 487.61, ALogP 2.69, HBA 8, HBD 1, PSA 120.41, QED 0.49
Compound (SMILES): O=C1c2cccc(OCc3ccc(F)cc3)c2CCN1Cc1ccc(F)cc1
InChIKey: DDOJUZFSPWVBJM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 379.41, ALogP 4.74, HBA 2, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): CCCN1CCN(C(c2cc3cc4c(cc3nc2O)OCO4)c2nnnn2C(C)(C)C)CC1
InChIKey: IYDJWXARYBWKNH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.55, ALogP 2.53, HBA 10, HBD 1, PSA 101.66, QED 0.62
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c(C)c1
InChIKey: IAPZEVVXHHFINT-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 6606 nM (pChEMBL 5.179999828338623)
Descriptors: MW 373.41, ALogP 4.52, HBA 5, HBD 1, PSA 77.25, QED 0.56
Compound (SMILES): CC(C)(C)C(=O)/C(=C/c1ccncc1)n1cncn1
InChIKey: RWGVZBKPILHLAJ-WQLSENKSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.31, ALogP 2.29, HBA 5, HBD 0, PSA 60.67, QED 0.79
Compound (SMILES): COc1cccc(CNc2ccc([N+](=O)[O-])cc2Cl)c1O
InChIKey: RTLZOBRZHORAJW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.72, ALogP 3.57, HBA 5, HBD 2, PSA 84.63, QED 0.65
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCCOc3cc(=O)n(C)c4ccccc34)CC2)c1
InChIKey: ASDHFEIMNBBHQM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.55, ALogP 3.66, HBA 5, HBD 0, PSA 54.78, QED 0.56
Compound (SMILES): S=C(Nc1ccccc1)Nc1nc2ccccc2n1CCOc1ccc(Br)cc1
InChIKey: IMMYIGPZJIVKNU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 467.39, ALogP 5.69, HBA 4, HBD 2, PSA 51.11, QED 0.36
Compound (SMILES): O=C(O)c1ccc(/C=C2\SC(=S)N(Nc3ccccc3)C2=O)cc1
InChIKey: LTGJJOLOFIAMQW-UVTDQMKNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.43, ALogP 3.61, HBA 5, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): O=C(CCc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: OSQYWIUCLNFFMI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.49, ALogP 3.99, HBA 4, HBD 2, PSA 53.6, QED 0.69
Compound (SMILES): C=CCNc1nc(N)c(C(=C(C#N)C#N)c2ccc(Br)cc2)s1
InChIKey: MGOZBTCZLJXBRQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.28, ALogP 3.93, HBA 6, HBD 2, PSA 98.52, QED 0.6
Compound (SMILES): CCN1/C(=C2\C(=O)N(C)C(=S)N2C)C=Cc2ccccc21
InChIKey: XYZYTOMDQIUYSV-BUHFOSPRSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.4, ALogP 2.44, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): Cc1ccc(-n2c(O)nc3c(C(N)=O)nc(-c4ccc(C)o4)nc32)cc1
InChIKey: LVUUMIFXOMCNKZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.35, ALogP 2.5, HBA 7, HBD 2, PSA 120.06, QED 0.59
Compound (SMILES): CN(C)c1ccc(C(=O)OCC(=O)c2cccs2)cc1
InChIKey: YVTAAVTXKUSZKU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 activators: cell-based high throughput assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 932, 1316, 1306 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 289.36, ALogP 2.85, HBA 5, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): O=C(CSc1nc2ccccc2o1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: DYYJAZKIGMWODY-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 424.93, ALogP 6.4, HBA 5, HBD 0, PSA 46.34, QED 0.36
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CCCN(c3ccccn3)C2)CC1
InChIKey: DRDGMKZAKNXKQA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.44, ALogP 3.74, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): Cc1cc(Cl)ccc1N=C(S)Nc1ccccn1
InChIKey: BMYHYBZRMXACAK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.78, ALogP 4.07, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): COc1cc(/C=C\C(=O)N2CCC=CC2=O)cc(OC)c1OC
InChIKey: VABYUUZNAVQNPG-FPLPWBNLSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.34, ALogP 2.04, HBA 5, HBD 0, PSA 65.07, QED 0.78
Compound (SMILES): Fc1ccc(Br)cc1C1C=C(c2ccc(Br)cc2)Nc2ncnn21
InChIKey: FEAZABUGTHFEJX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 450.11, ALogP 5, HBA 4, HBD 1, PSA 42.74, QED 0.6
Compound (SMILES): CCn1c(=S)[nH]c2scc(-c3cccs3)c2c1=O
InChIKey: NRUIJZZBQQZHSB-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.43, ALogP 3.87, HBA 5, HBD 1, PSA 37.79, QED 0.73
Compound (SMILES): CCn1c(COc2ccccc2)nnc1SCC(=O)CC(=O)Nc1ccccc1OC
InChIKey: WCOWMUUSCRWRRT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.53, ALogP 3.58, HBA 8, HBD 1, PSA 95.34, QED 0.36
Compound (SMILES): Cc1cnc(NC(=O)c2cc3ccccc3o2)s1
InChIKey: IIXKKSDAQNQABI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 258.3, ALogP 3.45, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): Cc1ccsc1C1Nc2ccc3ncccc3c2C2=C1C(=O)CCC2
InChIKey: QQMVXUYSDBXPIN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.46, ALogP 5.28, HBA 4, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(Cc4nccs4)C3)CC2)cc1
InChIKey: FTBNTGNAFXIZQM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.53, ALogP 3.67, HBA 5, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): CNC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2
InChIKey: VKPQWYGCJOYJHZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.31, ALogP 1.63, HBA 4, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): CC(C)OC(=O)c1nnn(-c2nonc2N)c1CSc1ccccn1
InChIKey: BEYOQOUVIABFTO-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 361.39, ALogP 1.49, HBA 11, HBD 1, PSA 134.84, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2CC(=O)N2CCCCC2)cc1
InChIKey: QMTLNFNTCKJVJE-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 427.63, ALogP 4.21, HBA 4, HBD 1, PSA 47.02, QED 0.74
Compound (SMILES): O=C(O)C(S)[C@@H](S)C(=O)O
InChIKey: ACTRVOBWPAIOHC-ZILXKATJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 182.22, ALogP -0.25, HBA 4, HBD 4, PSA 74.6, QED 0.45
Compound (SMILES): CCOc1ccc(-c2cc(CCCC(=O)Nc3cccc(OC)c3)no2)cc1
InChIKey: MGSHIAIRIYECSG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 380.44, ALogP 4.71, HBA 5, HBD 1, PSA 73.59, QED 0.58
Compound (SMILES): Clc1ccc(Cl)c(Nc2ccnc(SCc3ccccc3)n2)c1
InChIKey: NMZQXFCSDNBWFV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.29, ALogP 5.82, HBA 4, HBD 1, PSA 37.81, QED 0.46
Compound (SMILES): Br.Nc1nc(-c2ccccc2)c(N=Nc2ccc(Cl)cc2)s1
InChIKey: SDSIWRYGQQYVNL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.8, ALogP 5.46, HBA 5, HBD 1, PSA 63.63, QED 0.65
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(O)c(OC)c2)c(OC)c1
InChIKey: BXXKRESPUSMTEI-FNORWQNLSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.34, ALogP 3.02, HBA 6, HBD 2, PSA 85.22, QED 0.63
Compound (SMILES): COc1ccc(Cl)cc1C(=O)N(Cc1nc(-c2cccc(C)c2)no1)C(C)C
InChIKey: ABYXKGBQBLVBCB-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 399.88, ALogP 4.76, HBA 5, HBD 0, PSA 68.46, QED 0.6
Compound (SMILES): C=CCn1c(C)cc(C2=NN=C(NC(C)(C)C)SC2)c1C
InChIKey: HJPDRHFUOBDRSL-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 304.46, ALogP 3.49, HBA 5, HBD 1, PSA 41.68, QED 0.87
Compound (SMILES): CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1
InChIKey: IGHACNHFXFQMMR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.85, ALogP 3.54, HBA 6, HBD 1, PSA 108.93, QED 0.57
Compound (SMILES): Cn1c(=O)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c(N)n(CC2CC2)c1=O
InChIKey: UIYNMOYVKMXTJF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 544.41, ALogP 3.16, HBA 9, HBD 1, PSA 126.28, QED 0.29
Compound (SMILES): COC(=O)c1c(C#N)c(N)nc2c1CCC2
InChIKey: SNIKKGLKPIVMGZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 217.23, ALogP 0.81, HBA 5, HBD 1, PSA 89, QED 0.7
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N
InChIKey: YYUSEIHFDFJHHH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 405.51, ALogP 4.17, HBA 7, HBD 2, PSA 115.59, QED 0.62
Compound (SMILES): O=C1C([N-]S(=O)(=O)c2cccs2)=C([n+]2ccccc2)C(=O)c2ccccc21
InChIKey: CMBUXPJABLCYJT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.45, ALogP 3.05, HBA 5, HBD 0, PSA 86.26, QED 0.63
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)NCc3ccc(Cl)cc3)o2)c2ccccc12
InChIKey: WGGCYQHFLWUGKK-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 375.86, ALogP 5.99, HBA 2, HBD 1, PSA 42.24, QED 0.48