lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1n[nH]c(=S)n(NC(=O)/C=C/C(=O)Nn2c(=S)[nH]nc(C)c2=O)c1=O
InChIKey: MPCNLNRGIHYRBT-ONEGZZNKSA-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 396.41, ALogP -1.07, HBA 10, HBD 4, PSA 159.56, QED 0.38
Compound (SMILES): COC(=O)c1ccccc1NC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: SEFPOGFGLQJCNQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 376.44, ALogP 5.31, HBA 4, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): CN(Cc1nc(O)c2ccccc2n1)CC(O)COCc1ccco1
InChIKey: WOWKYCUZKRPYTO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.38, ALogP 1.94, HBA 7, HBD 2, PSA 91.85, QED 0.65
Compound (SMILES): CCCCn1c(=O)c(-[n+]2ccccc2)c([O-])c2ccccc21
InChIKey: LJIZZNDONXBYHB-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 294.35, ALogP 2.15, HBA 3, HBD 0, PSA 48.94, QED 0.69
Compound (SMILES): COc1cc(CN2C(S)=NC(C)(C)CC2(C)O)cc(OC)c1
InChIKey: CIXDNQPUJJKMFS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.45, ALogP 2.68, HBA 5, HBD 2, PSA 54.29, QED 0.84
Compound (SMILES): Cc1ccc(C2=N/C(=C\c3cccnc3)C(=O)O2)cc1
InChIKey: BUSRWZQVWVRPKT-ZROIWOOFSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.28, ALogP 2.73, HBA 4, HBD 0, PSA 51.55, QED 0.62
Compound (SMILES): Oc1cc(-c2ccccc2)[nH]n1
InChIKey: YLHCQNBWOZXHIR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 160.18, ALogP 1.78, HBA 2, HBD 2, PSA 48.91, QED 0.67
Compound (SMILES): CN1/C(=C\C(=O)CSc2nc[nH]n2)C(C)(C)c2ccccc21
InChIKey: HFWBKEVQOKLGCQ-ZSOIEALJSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.41, ALogP 2.78, HBA 5, HBD 1, PSA 61.88, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(F)cc2C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1
InChIKey: GMTBAMFJVQMOIG-NYYWCZLTSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.44, ALogP 4.97, HBA 6, HBD 0, PSA 71.06, QED 0.21
Compound (SMILES): O=C(CSc1nnnn1C1CCCC1)N1CCCc2ccccc21
InChIKey: SLAGDIFOOUROED-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.46, ALogP 2.86, HBA 6, HBD 0, PSA 63.91, QED 0.8
Compound (SMILES): CCn1c(SCC(=O)N2CCCCC2C)nc2ccsc2c1=O
InChIKey: MHLYFSCUBABZJV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.5, ALogP 2.97, HBA 6, HBD 0, PSA 55.2, QED 0.63
Compound (SMILES): Cc1nc(NCCN2CCOCC2)c2oc3ccccc3c2n1.Cl
InChIKey: WLZGGZBXJSHYMB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.37, ALogP 2.43, HBA 6, HBD 1, PSA 63.42, QED 0.8
Compound (SMILES): C=CCc1cc(C=O)cc(OC)c1OCc1c(Cl)cccc1Cl
InChIKey: AYNCVCIUIKMCPB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.23, ALogP 5.12, HBA 3, HBD 0, PSA 35.53, QED 0.51
Compound (SMILES): COc1ccc2c(CC(=O)NCc3ccc4c(c3)OCO4)coc2c1
InChIKey: WWQSTZDNGGVIPS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.35, ALogP 3.03, HBA 5, HBD 1, PSA 69.93, QED 0.77
Compound (SMILES): CCc1c(C)nc2ncnn2c1N1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
InChIKey: HLGLWUKRNHZAOX-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 451.55, ALogP 2.7, HBA 7, HBD 0, PSA 69.87, QED 0.61
Compound (SMILES): CCCn1nc2cc(C(=O)NC3CCc4ccccc43)ccc2c1OCC
InChIKey: LZUPOYCNCCUXDA-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 363.46, ALogP 4.26, HBA 4, HBD 1, PSA 56.15, QED 0.71
Compound (SMILES): Cn1cc(Cl)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCCC3)n1
InChIKey: JYDNBCPJVQPHFK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 393.93, ALogP 3.4, HBA 6, HBD 2, PSA 82.74, QED 0.6
Compound (SMILES): Cc1ccc(N(C)C(=O)c2ccc3c(Cl)c4c(nc3c2)CCC4)cc1C
InChIKey: HPVIDHLGGIJWBD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.88, ALogP 5.27, HBA 2, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Nc2nc(C)cc(C)n2)cc1
InChIKey: ZAWSXEIWHSYWON-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 257.29, ALogP 2.35, HBA 4, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): CCC(C(=O)NC1CCCCC1)n1c(SCc2cccc(C)c2)nc2ccncc21
InChIKey: SLEAQGWOIZLJMP-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.6, ALogP 5.43, HBA 5, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): CC(=O)c1ccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1
InChIKey: IZOKKEPXPWMIKU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.78, ALogP 2.91, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): BrCC1C[n+]2c(SCc3ccccc3)nc3sc4c(c3c2O1)CCCC4.[Br-]
InChIKey: BBLRKASBARDRFY-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 448.43, ALogP 4.91, HBA 4, HBD 0, PSA 26, QED 0.25
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2Cl)c1C
InChIKey: LXMPVNWDXYAOSS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.78, ALogP 3.42, HBA 2, HBD 2, PSA 61.96, QED 0.85
Compound (SMILES): CN1C(=O)N(C)C(=O)C2(Cc3c(ccc4ccccc34)N(C)C2)C1=O
InChIKey: FBGZLHQQUBFFOJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.38, ALogP 1.87, HBA 4, HBD 0, PSA 60.93, QED 0.69
Compound (SMILES): Oc1ccc(Br)cc1CN1CCCCCCC1
InChIKey: DOOQVUHLAZLHPI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.22, ALogP 3.92, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): COc1ccc(CCn2c(S)nnc2-c2ccncc2)cc1OC
InChIKey: ZIZZNZDGXGANHZ-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 342.42, ALogP 2.89, HBA 7, HBD 1, PSA 62.06, QED 0.7
Compound (SMILES): CCCn1nc(NC(=O)c2cccs2)c2cc3cccc(C)c3nc21
InChIKey: MVOCRONXHNPLCJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.45, ALogP 4.62, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): Nc1nc(Nc2cccc(C(F)(F)F)c2)nc(C(F)(F)F)n1
InChIKey: BWAMPMQJCLPKTR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 323.2, ALogP 3.24, HBA 5, HBD 2, PSA 76.72, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)nc2c1c(=O)oc1ccccc12
InChIKey: JWGJCINPUPMGIM-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 463.52, ALogP 3.69, HBA 6, HBD 1, PSA 109.58, QED 0.37
Compound (SMILES): CCOC(=O)Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: XOEDPMNMFYIBRK-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 284.29, ALogP 3.66, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): S=C=Nc1cccc2ccccc12
InChIKey: JBDOSUUXMYMWQH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 185.25, ALogP 3.57, HBA 2, HBD 0, PSA 12.36, QED 0.49
Compound (SMILES): Cc1ccc(C(C)C)c(OCCCN(C)Cc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: UEGAIFZDRDUURP-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 311.47, ALogP 5.02, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIKey: JMAQDBAREIOAPC-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 461.61, ALogP 3.5, HBA 5, HBD 3, PSA 96.53, QED 0.55
Compound (SMILES): COC(=O)COc1ccc(-c2ccccc2)cc1C=O
InChIKey: XIIGWALWSOPJGY-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 270.28, ALogP 2.72, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): Cc1cccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c1C
InChIKey: XMEGHIMAFGUDGU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.4, ALogP 5.05, HBA 3, HBD 2, PSA 75.63, QED 0.67
Compound (SMILES): NNC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3
InChIKey: QVLTULSRHPJRHI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.44, ALogP 1.2, HBA 7, HBD 3, PSA 106.5, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)cc1
InChIKey: YKYDMBIPDRBPLF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 487.56, ALogP 3.69, HBA 7, HBD 3, PSA 130.67, QED 0.42
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1Cl
InChIKey: DFALFHJHNBMINX-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 305.72, ALogP 3.3, HBA 3, HBD 2, PSA 75.63, QED 0.91
Compound (SMILES): CCOC(=O)N1CCN(c2ncnc3c2oc2nc(C(C)C)c4c(c23)CCC4)CC1
InChIKey: OZTUDAUYBMWNOS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.49, ALogP 3.66, HBA 7, HBD 0, PSA 84.59, QED 0.65
Compound (SMILES): CCOC(=O)NN1C(=O)c2ccccc2NC1(C)C
InChIKey: ZNNGMYKZZGHNRW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.3, ALogP 1.95, HBA 4, HBD 2, PSA 70.67, QED 0.86
Compound (SMILES): C1=C(c2ccccc2)Nc2nnnn2C1
InChIKey: WTFRYRFNRVFFEJ-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 199.22, ALogP 1.14, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): Fc1ccccc1Nc1nc2c(s1)CCc1ccccc1-2
InChIKey: MAOZCGXBYVHQHF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 296.37, ALogP 4.79, HBA 3, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): COc1cccc(-c2nn[nH]n2)c1O
InChIKey: SXNADERQKIUXJJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 192.18, ALogP 0.58, HBA 5, HBD 2, PSA 83.92, QED 0.73
Compound (SMILES): CN(C)c1ccc(CN2CCC(C(N)=O)CC2)cc1.O=C(O)C(=O)O
InChIKey: RFHBJCWYDYEDII-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 261.37, ALogP 1.45, HBA 3, HBD 1, PSA 49.57, QED 0.89
Compound (SMILES): COC(=O)C(C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccccn3)c2C)C1=O
InChIKey: MRYNKOURVBSVEQ-XNTDXEJSSA-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 385.45, ALogP 3.09, HBA 7, HBD 0, PSA 81.5, QED 0.59
Compound (SMILES): C=CCn1c(SC(C)C(=O)NCCC2=CCCCC2)nc2ccccc2c1=O
InChIKey: GBNDEBFHWVSELE-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 397.54, ALogP 4.07, HBA 5, HBD 1, PSA 63.99, QED 0.41
Compound (SMILES): COc1cnc(-c2ccccn2)nc1N(C)C
InChIKey: HHWOVFWQFLUAJI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 230.27, ALogP 1.61, HBA 5, HBD 0, PSA 51.14, QED 0.8
Compound (SMILES): Oc1ccc(-c2cn3cc(C(F)(F)F)ccc3n2)cc1
InChIKey: RCUBJVBTFOLMQT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 278.23, ALogP 3.73, HBA 3, HBD 1, PSA 37.53, QED 0.74
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3cnccn23)cc1
InChIKey: PAJXYGPEDPOCOR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.47, ALogP 4.28, HBA 6, HBD 1, PSA 54.69, QED 0.57
Compound (SMILES): O=C1NC(c2ccccc2)(C(F)(F)F)SC2=CCCCCN12
InChIKey: IWJPJJGWCQBIIU-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 328.36, ALogP 4.19, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(CSc1nnc([C@@H]2CCCN2)o1)c1ccc(Cl)cc1
InChIKey: JSSYVYCZAYIYLB-NSHDSACASA-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 323.81, ALogP 3.12, HBA 6, HBD 1, PSA 68.02, QED 0.67
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3cccc(C)c3)C2=O)ccc1OC(=O)c1ccco1
InChIKey: LRPXOVKZJSLAFG-ATVHPVEESA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 418.41, ALogP 3.28, HBA 6, HBD 1, PSA 98.08, QED 0.3
Compound (SMILES): O=C1NN(c2cccc(F)c2)C(=O)/C1=C1\C(=O)Nc2ccccc21
InChIKey: CDNIIUJDSUXPEZ-YPKPFQOOSA-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 323.28, ALogP 1.61, HBA 3, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): FCCCOc1ccc(-c2nccc(-c3ccc(Br)cc3)n2)cc1
InChIKey: SKYIWBDWCFRKMT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.25, ALogP 5.31, HBA 3, HBD 0, PSA 35.01, QED 0.54
Compound (SMILES): CSc1nsc(/C=C/Nc2ccc(F)cc2)c1C#N
InChIKey: SDAFHXWDHYZMQF-VOTSOKGWSA-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 291.38, ALogP 3.96, HBA 5, HBD 1, PSA 48.71, QED 0.87
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCN(c3ncccn3)CC2)c1
InChIKey: JQOGPQICOYOFAQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.43, ALogP 1.6, HBA 5, HBD 0, PSA 66.4, QED 0.85
Compound (SMILES): O=C(NN(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])o1
InChIKey: BIDRDWOISBHOOP-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 323.31, ALogP 3.67, HBA 5, HBD 1, PSA 88.62, QED 0.57
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1
InChIKey: OCSKDUOZZKXBRI-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 508.42, ALogP 4.38, HBA 5, HBD 2, PSA 91.65, QED 0.48
Compound (SMILES): CCN=C(S)NNC(=O)c1csc2c1CCCC2
InChIKey: GJWHVDATGZDPFE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.42, ALogP 2.17, HBA 3, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): O=C(O)c1ccc(COc2ccc3c(c2)CCC3)cc1
InChIKey: YIJFUZLNVSGATG-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 268.31, ALogP 3.45, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(Nc3ccccc3)sc2Cl)cc1
InChIKey: YLEQKMDWMDTCQI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.88, ALogP 4.68, HBA 5, HBD 1, PSA 59.06, QED 0.73
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1ccc2ncsc2c1
InChIKey: IXOYMIUQSYKGNJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.33, ALogP 2.43, HBA 5, HBD 2, PSA 88.16, QED 0.71
Compound (SMILES): Cl.Nc1ccc(Oc2cc(N)cc(Oc3ccccc3)c2)cc1
InChIKey: MIIFMUKIKSWWKP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 292.34, ALogP 4.44, HBA 4, HBD 2, PSA 70.5, QED 0.7
Compound (SMILES): Clc1ccc(CNc2ccc3nnc(-c4ccccc4)n3n2)cc1
InChIKey: WHKWRDQKKUPBMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.8, ALogP 4.06, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)NN=C1CCCC1
InChIKey: PIIXHXYQSSMQCO-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.34, ALogP 1.39, HBA 3, HBD 2, PSA 70.56, QED 0.64
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)C1CCCCC1
InChIKey: VISMZGCRWFLWBH-ZHZULCJRSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.44, ALogP 4.18, HBA 6, HBD 2, PSA 144.48, QED 0.38
Compound (SMILES): Clc1ccc(-c2nnc(-c3ccccc3Cl)o2)cc1
InChIKey: LLQDLOAMOQIOGT-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 291.14, ALogP 4.71, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2ccc(O)cc2)nc1C
InChIKey: QGMNQLWUZZSFTO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.5, ALogP 3.72, HBA 8, HBD 1, PSA 106.03, QED 0.52
Compound (SMILES): NC(=O)c1ccccc1NS(=O)(=O)Cc1ccccc1
InChIKey: KRUDKHHRBADFQT-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 290.34, ALogP 1.73, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(C)n(-c2ccc(F)cc2)c1C
InChIKey: XOXZOTAMURRIRX-YVLHZVERSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.38, ALogP 3.19, HBA 4, HBD 1, PSA 60.33, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: ODYFMVPOLQSSRU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.51, ALogP 4.33, HBA 4, HBD 1, PSA 69.72, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)OCc1nc(-c2ccc(F)cc2)cs1
InChIKey: CZYMZVDFEUKTGG-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 293.36, ALogP 4.04, HBA 4, HBD 0, PSA 39.19, QED 0.8
Compound (SMILES): COc1ccc(CCNC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: PBGOJTQTDDSPFQ-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 394.47, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.5
Compound (SMILES): CC(C)CC(=O)Nc1ccc2nn(-c3ccccc3)nc2c1
InChIKey: ZGGJRWQEWLQLEB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.36, ALogP 3.41, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CN(C)c1ccc2c(c1)N=C(c1ccco1)OP2(=S)N1CCOCC1
InChIKey: WWABCQYCGOTNPE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.41, ALogP 2.72, HBA 6, HBD 0, PSA 50.44, QED 0.77
Compound (SMILES): CCOC(=O)C1=NNC2(c3ccc(Cl)cc3)C(=O)N(c3cc(C)cc(C)c3)C(=O)C12
InChIKey: VSOVJDMDOBUTKW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.87, ALogP 2.86, HBA 6, HBD 1, PSA 88.07, QED 0.6
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccc(C)cc1
InChIKey: XDDKMDRGDDKWJX-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 351.41, ALogP 3.51, HBA 7, HBD 1, PSA 81.93, QED 0.71
Compound (SMILES): CCCCn1c(NC(=O)c2ccc(Br)o2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIKey: KDGFUSZPPZFVQQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 553.44, ALogP 5.83, HBA 7, HBD 1, PSA 107.09, QED 0.27
Compound (SMILES): Cl.N=c1sccn1CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: QSGVPHWBMWMTEV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 312.38, ALogP 0.32, HBA 6, HBD 3, PSA 118.04, QED 0.75
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1
InChIKey: NHQDXHFBZAHYSD-JXMROGBWSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 421.4, ALogP 3.85, HBA 6, HBD 1, PSA 94.69, QED 0.38
Compound (SMILES): COc1ccc2oc(=O)c(-c3nc(C)cs3)cc2c1
InChIKey: JRPVSVZSUPSYOM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 273.31, ALogP 3.23, HBA 5, HBD 0, PSA 52.33, QED 0.67
Compound (SMILES): CCOC(=O)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1
InChIKey: OOXCZOZTAGOHOH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.57, ALogP 2.23, HBA 9, HBD 1, PSA 118.56, QED 0.36
Compound (SMILES): COc1ccc(-c2cc(C3CCN(Cc4cccc(C(F)(F)F)c4)CC3)[nH]n2)cc1
InChIKey: LISDNWVPJBZAES-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 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 415.46, ALogP 5.48, HBA 3, HBD 1, PSA 41.15, QED 0.6
Compound (SMILES): c1ccc(N2CCN(Cc3ccnc4ccccc34)CC2)cc1
InChIKey: HRCITNWLOQMDGX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.41, ALogP 3.56, HBA 3, HBD 0, PSA 19.37, QED 0.74
Compound (SMILES): CCS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(SCc4ccco4)o3)C(=O)N=C2S1
InChIKey: FOUCUCMUTILNFC-ZJMWYTODSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 450.52, ALogP 3.18, HBA 9, HBD 1, PSA 129.3, QED 0.54
Compound (SMILES): O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: YWNFAMSUZKNDHO-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 432.43, ALogP 2.15, HBA 7, HBD 1, PSA 114.63, QED 0.66
Compound (SMILES): OCCCn1c(-c2ccccc2)nc(=S)c2c1CCCC2
InChIKey: ILWVRVJPGIIYNZ-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 300.43, ALogP 3.54, HBA 4, HBD 1, PSA 38.05, QED 0.88
Compound (SMILES): CC(=O)N(CCP(=O)(c1ccccc1)c1ccccc1)Cc1ccco1
InChIKey: XGZXJULCFGCACD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.39, ALogP 3.64, HBA 3, HBD 0, PSA 50.52, QED 0.6
Compound (SMILES): Cc1ccccc1Nc1c(-c2ccc(N3CCOCC3)cc2)nc2ncccn12
InChIKey: ZZSGAPIDBIVQPQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.47, ALogP 4.28, HBA 6, HBD 1, PSA 54.69, QED 0.57
Compound (SMILES): CN1CCN(C(=S)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: LRSSLFRPVMFDRE-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.34, ALogP 1.52, HBA 4, HBD 0, PSA 49.62, QED 0.46
Compound (SMILES): C=CCc1cc(Cl)ccc1OCCOCCN(C)C.O=C(O)C(=O)O
InChIKey: WDBKJAJZKYCNML-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 283.8, ALogP 3.03, HBA 3, HBD 0, PSA 21.7, QED 0.51
Compound (SMILES): COc1ccc(NC(S)=Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIKey: KORBBBCIBHEEED-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 405.55, ALogP 3.9, HBA 4, HBD 2, PSA 71, QED 0.45
Compound (SMILES): CC1CN(Cc2ccccc2Cl)CC(C)O1
InChIKey: WIZYVZWLXIGLSO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 239.75, ALogP 2.95, HBA 2, HBD 0, PSA 12.47, QED 0.79