lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)/C(=C/C=C2/CCCN2C)N(C)C1=S
InChIKey: SXRPCRZFBUCPSR-LFPVQMOXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.35, ALogP 1.17, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): CSC(=NC(=O)CSc1nc2ccccc2s1)NS(=O)(=O)c1cccs1
InChIKey: ZNPNIQIPTPJNKZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 443.62, ALogP 3.67, HBA 8, HBD 1, PSA 88.49, QED 0.37
Compound (SMILES): CCOc1ccc(-c2nnc3ccc(SCc4ccc(C(=O)OC)o4)nn23)cc1
InChIKey: CXIGQZZGXDLOAB-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim) - HEK293 CREB Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 410.46, ALogP 3.86, HBA 9, HBD 0, PSA 91.75, QED 0.33
Compound (SMILES): CC(C)c1ccc(/C=C(\c2nc3ccccc3[nH]2)S(=O)(=O)c2ccccc2)cc1
InChIKey: JPKDQGIHXQOKGQ-XQNSMLJCSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2094 nM (pChEMBL 5.679999828338623)
Descriptors: MW 402.52, ALogP 5.66, HBA 3, HBD 1, PSA 62.82, QED 0.47
Compound (SMILES): CC(C)CCOC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: PPRJPZNDBSKQJT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.46, ALogP 3.55, HBA 7, HBD 1, PSA 92.26, QED 0.66
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(OC)c(CSC3=NCCS3)c1)C(C#N)=C(N)O2
InChIKey: ZDMLEAZNBITUHE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 441.58, ALogP 3.92, HBA 8, HBD 2, PSA 109.31, QED 0.7
Compound (SMILES): N#Cc1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIKey: XSEDIJKYOGAYTG-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 357.44, ALogP 4.04, HBA 6, HBD 0, PSA 67.39, QED 0.4
Compound (SMILES): COc1ccc2oc(C(=O)OCC(=O)c3ccc4c(c3)OCCO4)c(C)c2c1
InChIKey: FNAIHHDARUKRLP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.37, ALogP 3.56, HBA 7, HBD 0, PSA 84.2, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2NS(=O)(=O)c2c(C)c(C)cc(C)c2C)no1
InChIKey: NAEFQDQRGIJJFU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.5, ALogP 4.27, HBA 5, HBD 2, PSA 101.3, QED 0.65
Compound (SMILES): CO.COC(=O)c1cccc(C(=O)Nc2cnc3ccccc3c2)n1
InChIKey: PXNIURDPCADZNO-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 307.31, ALogP 2.67, HBA 5, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): CCOC(=O)c1oc2cccc(OCC(O)CNC(C)C)c2c1C.Cl
InChIKey: DTKFQUXZRDLHEG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.4, ALogP 2.66, HBA 6, HBD 2, PSA 80.93, QED 0.72
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cc(S(=O)(=O)NCC3COc4ccccc4O3)ccc2F)cc1
InChIKey: YATRVKZTZVXNBP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 484.55, ALogP 4.32, HBA 5, HBD 2, PSA 93.73, QED 0.52
Compound (SMILES): C/C=C/c1ccc(OCCOc2cc(C=O)ccc2OC)c(OC)c1
InChIKey: XLPBKHVUZAVGFN-SNAWJCMRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 88870 nM (pChEMBL 4.050000190734863)
Descriptors: MW 342.39, ALogP 4.01, HBA 5, HBD 0, PSA 53.99, QED 0.51
Compound (SMILES): c1ccc(-c2cc(N3CCCCC3)ncn2)cc1
InChIKey: QGUXPHKMOOSURQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 239.32, ALogP 3.13, HBA 3, HBD 0, PSA 29.02, QED 0.81
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2ncn3c(cc4ccccc43)c2=O)c1
InChIKey: RLWNHKUMHXQPDW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.39, ALogP 2.9, HBA 5, HBD 1, PSA 68.4, QED 0.62
Compound (SMILES): CCc1c(C#N)c(S)nc(C)c1C(=O)Nc1ccccc1
InChIKey: OSNSDJPSYZZTGM-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 297.38, ALogP 3.37, HBA 4, HBD 2, PSA 65.78, QED 0.85
Compound (SMILES): COc1ccc(CN2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])o3)C2=O)cc1
InChIKey: FDMVPVMYMRUYSC-JYRVWZFOSA-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 371.31, ALogP 1.86, HBA 7, HBD 1, PSA 131.99, QED 0.37
Compound (SMILES): COc1cc(-c2nn3c(Cc4ccccc4)nnc3s2)cc(OC)c1OC
InChIKey: IWYDYJGOIQQJFN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.45, ALogP 3.47, HBA 8, HBD 0, PSA 70.77, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c3ccccc3n2)cc1
InChIKey: KZUBDNGKPYBRMI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 511.56, ALogP 4.75, HBA 7, HBD 2, PSA 123.17, QED 0.32
Compound (SMILES): Cc1ccc(-c2[nH]nc3c2C(c2ccc(OC(=O)N4CCOCC4)cc2)C(C#N)=C(N)O3)cc1
InChIKey: JNPCRCODXQBALQ-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 457.49, ALogP 3.43, HBA 7, HBD 2, PSA 126.49, QED 0.62
Compound (SMILES): c1ccc(C2=NN(c3ccccc3)CC2)cc1
InChIKey: ZWCZPVMIHLKVLD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 222.29, ALogP 3.3, HBA 2, HBD 0, PSA 15.6, QED 0.76
Compound (SMILES): COCCn1c(C)cc(C2=NN=C(NC(C)(C)C)SC2)c1C
InChIKey: IIZDLICLSWQVBJ-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 322.48, ALogP 2.95, HBA 6, HBD 1, PSA 50.91, QED 0.93
Compound (SMILES): Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: LDUQZZABQRBPPN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.41, ALogP 3.07, HBA 7, HBD 1, PSA 89.77, QED 0.7
Compound (SMILES): Cl.O=C(CCN1CCN(c2ccccc2F)CC1)c1ccc(Br)cc1
InChIKey: JCLPXVJZHRFTNI-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 391.28, ALogP 3.98, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccccc2Cl)c2c1CC(C)(C)O2
InChIKey: QZPHHVQHIHSOTN-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 351.86, ALogP 4.16, HBA 3, HBD 1, PSA 55.4, QED 0.9
Compound (SMILES): Cc1ccc(NC(=S)c2nc3ccccc3[nH]2)cc1
InChIKey: XQXSJGSOJBEPOM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 267.36, ALogP 3.66, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): COc1ccc2oc(=O)c(-c3nc4ccccc4o3)cc2c1
InChIKey: SWJHDCRRCWPBSX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 293.28, ALogP 3.61, HBA 5, HBD 0, PSA 65.47, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccco3)cc2N)cc1
InChIKey: VKPLBOPLYIVTRL-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 363.35, ALogP 1.52, HBA 9, HBD 1, PSA 126.65, QED 0.68
Compound (SMILES): Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1N
InChIKey: NKIGIGCNWGDNIW-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 310.36, ALogP 1.55, HBA 6, HBD 3, PSA 111.85, QED 0.62
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1C[S+]([O-])c1ccccc1
InChIKey: OZTLQJDFFQOGRJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.88, ALogP 5.63, HBA 3, HBD 0, PSA 53.27, QED 0.33
Compound (SMILES): O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccc(F)cc1
InChIKey: YJWNZXCKCBKZDT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 545.9, ALogP 4.92, HBA 5, HBD 1, PSA 109.62, QED 0.25
Compound (SMILES): Fc1ccc(-c2ccc(-c3nn4c(-c5ccco5)nnc4s3)o2)cc1
InChIKey: QPZFOPHCYYAYTC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.35, ALogP 4.51, HBA 7, HBD 0, PSA 69.36, QED 0.48
Compound (SMILES): O=C(CSc1ccccc1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: BMZWCKKORAOHAV-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 359.45, ALogP 4.96, HBA 3, HBD 2, PSA 57.78, QED 0.5
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1
InChIKey: XWJHRPZXVCPONV-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 496.6, ALogP 4.32, HBA 9, HBD 1, PSA 103.41, QED 0.32
Compound (SMILES): CCc1ccc(-c2nc(CSCC(=O)N3CCN(c4ncccn4)CC3)c(C)o2)cc1
InChIKey: RMDAYCQLQQZYFS-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 437.57, ALogP 3.58, HBA 7, HBD 0, PSA 75.36, QED 0.56
Compound (SMILES): Cc1ccc(Cn2c(=O)c3cccnc3n(CC(=O)Nc3cccc(C(F)(F)F)c3)c2=O)cc1
InChIKey: FKOYRLUWJUDSJD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 468.44, ALogP 3.57, HBA 6, HBD 1, PSA 85.99, QED 0.49
Compound (SMILES): N#CCSc1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1
InChIKey: VACVUWMDFGQCIU-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 336.38, ALogP 3.72, HBA 7, HBD 1, PSA 80.06, QED 0.57
Compound (SMILES): CSc1nnc(SCc2nc(O)c3c(C)c(C(=O)O)sc3n2)s1
InChIKey: POWPXUKZIIURCK-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMN3
Assay: PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl transferase (GlmU). Secondary screen. (Class of assay: confirmatory) 
Measurement: IC50 = 76190 nM (pChEMBL 4.119999885559082)
Descriptors: MW 386.51, ALogP 3.27, HBA 10, HBD 2, PSA 109.09, QED 0.64
Compound (SMILES): Cc1nc(SCC(=O)c2ccc(Cl)s2)c2oc3ccccc3c2n1
InChIKey: ZSKBJSRYHVODTH-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 374.87, ALogP 5.37, HBA 6, HBD 0, PSA 55.99, QED 0.27
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)c2ccc(OC)c(OC)c2)cc1
InChIKey: IPRDDSCWYHZPRO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.43, ALogP 2.66, HBA 9, HBD 0, PSA 88.36, QED 0.43
Compound (SMILES): Cc1[nH]c2c(Br)cccc2c1[C@H]1[C@@H](CC#N)C1(C)C
InChIKey: XBXMATSTHLYKNO-BXUZGUMPSA-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 317.23, ALogP 4.89, HBA 1, HBD 1, PSA 39.58, QED 0.84
Compound (SMILES): COCCn1c(=O)[nH]c2cc(C(=O)NCc3cccnc3)ccc2c1=O
InChIKey: ATKMQBJCKQPPEA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.37, ALogP 0.66, HBA 6, HBD 2, PSA 106.08, QED 0.68
Compound (SMILES): CCCOc1ccc(Br)cc1CSC(=N)N.Cl
InChIKey: MMCGRTGPJAFNLN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.23, ALogP 3.36, HBA 3, HBD 2, PSA 59.1, QED 0.65
Compound (SMILES): N#Cc1c(NC2CCCCC2)nc(-c2ccco2)c2c1CCCC2
InChIKey: ZCYCPDHZZIWTFI-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 321.42, ALogP 4.84, HBA 4, HBD 1, PSA 61.85, QED 0.88
Compound (SMILES): CC1(C)CC(=O)C2=CNc3ccccc3N=C2C1.Cl
InChIKey: UHNYJPIJXPUVRK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.31, ALogP 3.46, HBA 3, HBD 1, PSA 41.46, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccco1
InChIKey: QXJUUUWCSUGPIC-VQHVLOKHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.28, ALogP 4.34, HBA 5, HBD 0, PSA 86.49, QED 0.3
Compound (SMILES): COc1ccc(N=Nc2n(C)c3ccccc3[n+]2C)cc1.O=S(=O)([O-])c1ccccc1
InChIKey: IRNHAPNVCFFWSB-UHFFFAOYSA-M
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 281.34, ALogP 3.43, HBA 4, HBD 0, PSA 42.76, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)CSc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)cc1
InChIKey: DHGLAYBCLKFLFD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 425.51, ALogP 5.79, HBA 4, HBD 1, PSA 55.4, QED 0.36
Compound (SMILES): CN=C(S)Nc1ccc(C2(c3ccc(NC(S)=NC)cc3)CCCCC2)cc1
InChIKey: GXDYIGGSLLQOSL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.63, ALogP 5.59, HBA 2, HBD 4, PSA 48.78, QED 0.3
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)CSc2ncc(-c3ccc(Cl)cc3)n2Cc2ccco2)c1
InChIKey: HKAXMCBMQSNHLN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 480.98, ALogP 5.53, HBA 6, HBD 2, PSA 89.16, QED 0.32
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1
InChIKey: WCPGEOQDMFJQGZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 484.97, ALogP 4.89, HBA 8, HBD 1, PSA 91.41, QED 0.32
Compound (SMILES): N#Cc1c(NC(=O)c2ccccc2Cl)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: GKOLASTZGRTADS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 437.89, ALogP 5.41, HBA 5, HBD 1, PSA 83.6, QED 0.41
Compound (SMILES): O=C(O)c1ccc(OC2CSC2)cc1
InChIKey: NAPVXVIZWXEVBJ-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 210.25, ALogP 1.88, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)[n+]([O-])c1Nc1ccc(Cl)cc1
InChIKey: CIPODXDHKDAWJH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.76, ALogP 2.58, HBA 8, HBD 1, PSA 118.39, QED 0.32
Compound (SMILES): Cc1ccccc1-c1nc(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)no1
InChIKey: OBPNRGGUFSHYKJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 424.25, ALogP 5.32, HBA 5, HBD 1, PSA 81.16, QED 0.48
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)COC(=O)c3cccnc3O)c2C)cc1C
InChIKey: YHVNCMXSOYCCJG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 378.43, ALogP 3.85, HBA 6, HBD 1, PSA 81.42, QED 0.54
Compound (SMILES): O=C(NC1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1)c1ccccc1F
InChIKey: SRTIJFGIXUBGAF-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 447.54, ALogP 5.44, HBA 3, HBD 1, PSA 52.65, QED 0.57
Compound (SMILES): CCOC(=O)c1c(C)n(CC(O)c2ccccc2)c2ccc(O)cc12
InChIKey: VZTKXNHEZAETDS-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 339.39, ALogP 3.57, HBA 5, HBD 2, PSA 71.69, QED 0.7
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CSCc1cc(O)[nH]n1
InChIKey: NAQSTTRXIVTJEQ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 33270 nM (pChEMBL 4.480000019073486)
Descriptors: MW 311.79, ALogP 2.95, HBA 4, HBD 3, PSA 78.01, QED 0.79
Compound (SMILES): Cc1cc(Nc2ccccc2)nc(-c2ccccc2O)n1
InChIKey: HPGRFECGZABYSQ-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 277.33, ALogP 3.9, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CC(=O)/C(C#N)=C1\NC(=O)C(Cc2ccccc2Cl)S1
InChIKey: XNOIMYBKTJAXCD-GXDHUFHOSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.77, ALogP 2.44, HBA 4, HBD 1, PSA 69.96, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(O)c3ncccc23)CC1
InChIKey: LXKCKCXTVCHHDJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 349.43, ALogP 3.27, HBA 5, HBD 1, PSA 48.83, QED 0.78
Compound (SMILES): Oc1ccc(N=Nc2ccc3c(c2)OCCO3)c2cccnc12
InChIKey: XDRNYKAWKXMSIB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.31, ALogP 4.13, HBA 6, HBD 1, PSA 76.3, QED 0.72
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2CC)sc(C(C)=O)c1C
InChIKey: DOMXWCMTWKVJIF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: Counterscreen Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Muscarinic Receptor Calcium Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.59, ALogP 4.45, HBA 9, HBD 1, PSA 103.18, QED 0.28
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccc(Br)cn1
InChIKey: NWHCGLSKEMBLQZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.24, ALogP 3.83, HBA 4, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): CCOc1ccc(-[n+]2c(-c3ccccc3)cn3c2CCCCC3)cc1.[Br-]
InChIKey: LEONHNJPEBHULW-UHFFFAOYSA-M
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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.46, ALogP 4.56, HBA 2, HBD 0, PSA 18.04, QED 0.64
Compound (SMILES): CC1=Nc2ccccc2/C1=C/c1nc(-c2ccc(C)s2)oc1O
InChIKey: AADRLICLFOKYNJ-UKTHLTGXSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.39, ALogP 5.06, HBA 5, HBD 1, PSA 58.62, QED 0.72
Compound (SMILES): O=C(CCl)N1N=C(c2ccco2)CC1c1ccco1
InChIKey: OPRWTSGLXDLNBZ-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 762.3 nM (pChEMBL 6.119999885559082)
Descriptors: MW 278.69, ALogP 2.79, HBA 4, HBD 0, PSA 58.95, QED 0.81
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nnc(C)s2)c(C(=O)OCC)c1C
InChIKey: BPCQOMUEZRYZIL-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 429.55, ALogP 3.3, HBA 10, HBD 1, PSA 107.48, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2c(C)ccc3nsnc23)cc1
InChIKey: VFCPXLMCJBBWBV-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 342.45, ALogP 3.43, HBA 5, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): CC(C)CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: BLUVXLDLVFLBOU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.48, ALogP 2.72, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): O=C(NC(=S)NNC(=O)c1cccs1)c1ccc(Br)o1
InChIKey: NLKORLKZQPZEEI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.24, ALogP 2.05, HBA 5, HBD 3, PSA 83.37, QED 0.55
Compound (SMILES): CCOC(=O)CSCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OC
InChIKey: OXNFLBPOLNQSIT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.43, ALogP 1.12, HBA 8, HBD 2, PSA 120.03, QED 0.27
Compound (SMILES): CC1=C([N+](=O)[O-])C(c2ccccc2)C2=C(O)c3ccccc3C2=N1
InChIKey: OJIZETYPMBEBQK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.33, ALogP 4.06, HBA 4, HBD 1, PSA 75.73, QED 0.67
Compound (SMILES): Sc1nc(SCc2ccccc2)nc2ccccc12
InChIKey: NYMMQWCIFQJDNY-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 = 3185 nM (pChEMBL 5.5)
Descriptors: MW 284.41, ALogP 4.21, HBA 4, HBD 1, PSA 25.78, QED 0.34
Compound (SMILES): COc1ccccc1Nc1nc(-c2sc(NC(=O)c3ccccc3)nc2C)cs1
InChIKey: DLLKDLFPBARGCC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.54, ALogP 5.58, HBA 7, HBD 2, PSA 76.14, QED 0.42
Compound (SMILES): Cc1ccc(SCc2n[nH]c3c2C2(C(=O)Nc4ccc([N+](=O)[O-])cc42)C(C#N)=C(N)O3)cc1
InChIKey: BXAXGSWYVQILJK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 460.48, ALogP 3.24, HBA 8, HBD 3, PSA 159.96, QED 0.3
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cncc(Br)c1
InChIKey: NWOXVSRZYCDAOL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 335.16, ALogP 2.87, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): O=C(Nc1ccc(Br)c2ccccc12)c1ccc2ccccc2c1O
InChIKey: FXYXGRSAQZGIOS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.25, ALogP 5.71, HBA 2, HBD 2, PSA 49.33, QED 0.46
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1
InChIKey: FCYOAPTUXGTPFI-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 336.48, ALogP 3.68, HBA 4, HBD 0, PSA 50.27, QED 0.86
Compound (SMILES): COc1ccc(OCCn2cc(C(=N)NO)c3ccccc32)cc1
InChIKey: YNWMGNUQWZNHAD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.37, ALogP 3.03, HBA 5, HBD 3, PSA 79.5, QED 0.37
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cccs1
InChIKey: PBMZKPGBDXRROD-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 261.3, ALogP 2.77, HBA 4, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CC(C)N1C/C(=C/c2cccnc2)C(=O)/C(=C/c2cccnc2)C1
InChIKey: LVNAURVSVLDMMI-MXYCIJPUSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 14161 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.41, ALogP 3.24, HBA 4, HBD 0, PSA 46.09, QED 0.81
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.[Na+]
InChIKey: SXQCTESRRZBPHJ-UHFFFAOYSA-M
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 558.68, ALogP 4.01, HBA 7, HBD 1, PSA 130.96, QED 0.19
Compound (SMILES): Br.CCCCn1c(=N)n(CC(=O)c2ccc(Br)s2)c2ccccc21
InChIKey: LYHIAHWATTYRAK-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7452 nM (pChEMBL 5.130000114440918)
Descriptors: MW 392.32, ALogP 4.43, HBA 5, HBD 1, PSA 50.78, QED 0.62
Compound (SMILES): N#Cc1c(NC(=O)c2ccccc2)sc2c1CCCCC2
InChIKey: OJRHELLNDMEWCY-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 296.39, ALogP 4.14, HBA 3, HBD 1, PSA 52.89, QED 0.85
Compound (SMILES): CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1
InChIKey: MIHYNNNZRUFMHZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 434.54, ALogP 3.86, HBA 7, HBD 1, PSA 105.4, QED 0.55
Compound (SMILES): CCOc1c(Br)cc(CNc2ccc(N3CCOCC3)cc2)cc1OC
InChIKey: OIUZOQRZODSKOW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.34, ALogP 4.31, HBA 5, HBD 1, PSA 42.96, QED 0.72
Compound (SMILES): O=C1C(Cl)=C(Nc2ccccc2O)C(=O)N1c1ccccc1
InChIKey: PPYOTVUPXFKOLY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.73, ALogP 2.83, HBA 4, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): CCc1nc2ccccc2n1Cc1cc(=O)n2cc(C)ccc2n1
InChIKey: RCBIEOZPGBFQBI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 318.38, ALogP 2.96, HBA 5, HBD 0, PSA 52.19, QED 0.58