lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc(-n2ncc(Cl)c(Oc3cccc(N(C)C)c3)c2=O)cc1
InChIKey: BUWZOXLHDODWGZ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.88, ALogP 4.87, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(/N=c2/ssnc2Cl)c([N+](=O)[O-])c1
InChIKey: GZOWEEMEPIMVHO-CSKARUKUSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 318.72, ALogP 2.91, HBA 8, HBD 0, PSA 111.53, QED 0.49
Compound (SMILES): O=P1(N(CCCl)CCCl)Nc2ccccc2N1
InChIKey: LECSXMDGCYIRGA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67517 nM (pChEMBL 4.171000003814697)
Descriptors: MW 294.12, ALogP 3.41, HBA 1, HBD 2, PSA 44.37, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: LENJGQLCFXFKIE-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 527.39, ALogP 1.95, HBA 7, HBD 1, PSA 111.24, QED 0.52
Compound (SMILES): CCN(c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1
InChIKey: IFSDBXYHBLTLHO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 4496 nM (pChEMBL 5.349999904632568)
Descriptors: MW 245.28, ALogP 1.23, HBA 4, HBD 1, PSA 58.1, QED 0.88
Compound (SMILES): COc1ccc(N2C(=O)C3C(c4ccc(OC)cc4O)NC(Cc4ccccc4)(C(=O)O)C3C2=O)cc1
InChIKey: KFQUFMWWILUFGG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67504 nM (pChEMBL 4.171000003814697)
Descriptors: MW 502.52, ALogP 2.93, HBA 7, HBD 3, PSA 125.4, QED 0.42
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc(C)cc3)c2=O)cc1OC
InChIKey: MOVNVAXSFDNDNS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 372.81, ALogP 4, HBA 6, HBD 0, PSA 62.58, QED 0.68
Compound (SMILES): Cc1ccc2cccc(OCC(=O)NCCC3=CCCCC3)c2n1
InChIKey: JMZSAKIJTVNTFU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  4058 nM (pChEMBL 5.392000198364258)
Descriptors: MW 324.42, ALogP 3.93, HBA 3, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): Cc1cc2oc3ccc(NCCC4CCCN4C)cc3c(=O)c2cc1C
InChIKey: PTGLKKAYOKIELG-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 350.46, ALogP 4.46, HBA 4, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)n(C)n1
InChIKey: HPSVJRBUHQCFRE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 353.4, ALogP 2.86, HBA 5, HBD 1, PSA 64.74, QED 0.79
Compound (SMILES): CC(=O)Nc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WESAETZDLJDTJS-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.8, ALogP 2.89, HBA 5, HBD 1, PSA 81.06, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1)n1sc2ccccc2c1=O
InChIKey: MKGBIVLMGRCBGI-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 270.31, ALogP 3.14, HBA 4, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): N#Cc1ccc2c(=O)n(-c3ccccc3)sc2c1
InChIKey: QIHNZKHMYIYHED-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 252.3, ALogP 2.92, HBA 4, HBD 0, PSA 45.79, QED 0.67
Compound (SMILES): CCCN(C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: WGUWLBMYBVNUKM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 39240 nM (pChEMBL 4.409999847412109)
Descriptors: MW 547.66, ALogP 1.24, HBA 9, HBD 2, PSA 147.8, QED 0.41
Compound (SMILES): Cn1c(=O)[nH]c2nncnc2c1=O
InChIKey: ZLLAXLPOOMLVRF-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 179.14, ALogP -1.59, HBA 6, HBD 1, PSA 93.53, QED 0.53
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN(CC)Cc3ccccc3)c21
InChIKey: XNJUJOMXDNHISX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  13.3 nM (pChEMBL 7.875999927520752)
Descriptors: MW 508.48, ALogP 3.94, HBA 4, HBD 1, PSA 69.72, QED 0.49
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cccc1C
InChIKey: SSMTUGVTULQMSP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Inverse agonist activity at TSH receptor (unknown origin) stably expressed in HEK293 cells assessed as reduction in TSH-induced cAMP production incubated for 40 mins by ELISA analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 468.55, ALogP 6.25, HBA 5, HBD 1, PSA 63.94, QED 0.35
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: OPPBGIUAOVOUCX-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.4, ALogP 4.43, HBA 4, HBD 1, PSA 64.36, QED 0.57
Compound (SMILES): O=C1CCCC2=C1C(c1cccc(Cl)c1)N=C(Nc1nc3ccccc3o1)N2
InChIKey: IADFEPNTECAWMP-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: qHTS Assay: Assay details and protocol: The primary assay monitored ATP depletion using Promega's KinaseGlo technology, where ATP levels are measured through luminescence generated from firefly luciferase, a bioluminescent ATP-dependent enzymes. ATP was held at 35 μM, near its reported KM value, and the KM for galactose was determined under the 1536-well assay conditions to be 50-100M (FIG. 1A). As well, the IC50 for a commercially available CD45 inhibitor (N-(9,10-dioxo-9,10-dihydrophenanthren-2-yl)pivalamide) was confirmed (previously found to inhibit GALK (FIG. 1B)). This was used as the positive control for the assay. The assay used 5 nM GALK and a 1 hr incubation time, which gave sufficient signal:background and stability for the HTS.
Measurement: IC50 = 61078.1 nM (pChEMBL 4.210000038146973)
Descriptors: MW 392.85, ALogP 4.6, HBA 6, HBD 2, PSA 79.52, QED 0.67
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1
InChIKey: VYTXILSDJXABCS-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.81, ALogP 2.94, HBA 5, HBD 3, PSA 119.75, QED 0.65
Compound (SMILES): CCc1ccc(Oc2c(Cl)cnn(-c3ccc(C)cc3)c2=O)cc1
InChIKey: FPOISEYHNOEDPU-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 340.81, ALogP 4.55, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2cncc(Br)c2)c1
InChIKey: RKZXKZDUFWNPIO-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
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 Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 11958 nM (pChEMBL 4.920000076293945)
Descriptors: MW 462.33, ALogP 3.91, HBA 5, HBD 2, PSA 97.39, QED 0.58
Compound (SMILES): Clc1ccnc(/N=c2\ssnc2Cl)c1
InChIKey: OVNJNLCJJYXJQK-XFFZJAGNSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.16, ALogP 3.14, HBA 5, HBD 0, PSA 38.14, QED 0.74
Compound (SMILES): COc1cc(C(C)=NNC(=O)c2ccncc2)ccc1O
InChIKey: WNCIVJGOERSJLE-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  49580 nM (pChEMBL 4.304999828338623)
Descriptors: MW 285.3, ALogP 1.95, HBA 5, HBD 2, PSA 83.81, QED 0.66
Compound (SMILES): COc1ccc(-c2nnc(SC)nc2-c2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIKey: ZSRBLOXIPGHHQC-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 429.41, ALogP 3.76, HBA 10, HBD 0, PSA 143.41, QED 0.31
Compound (SMILES): Cc1ccccc1[N+]1=C2CCCCN2C(O)(c2cccs2)C1.[Br-]
InChIKey: BBRWPBXOOCZJMB-UHFFFAOYSA-M
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2370.7 nM (pChEMBL 5.625)
Descriptors: MW 313.45, ALogP 3.44, HBA 3, HBD 1, PSA 26.48, QED 0.86
Compound (SMILES): COCCCNC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCC2)c1=N
InChIKey: XNZCEUIXIZLUQA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 395.46, ALogP 2.01, HBA 7, HBD 2, PSA 101.48, QED 0.49
Compound (SMILES): Cc1cc(C)c(NC(=O)C2CC3CCC2C3)c(C)c1
InChIKey: SIQGKPGBLYKQBB-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 by patch clamp method
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 257.38, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1cc([N+](=O)[O-])cc2c1NC(c1ccccn1)C1CC=CC21
InChIKey: UDEJMUPWFWOMJX-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  49135 nM (pChEMBL 4.309000015258789)
Descriptors: MW 307.35, ALogP 4.12, HBA 4, HBD 1, PSA 68.06, QED 0.51
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cncc(F)c1.O=C(O)C(F)(F)F
InChIKey: PHSFHDITPQQMOU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response of Retigabine-insensitive compounds that potentiate KCNQ2 potassium channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2239, AID2258, AID2287]
Measurement: EC50  6320 nM (pChEMBL 5.198999881744385)
Descriptors: MW 249.22, ALogP 3, HBA 2, HBD 2, PSA 54.02, QED 0.86
Compound (SMILES): O=C(NCc1ccccn1)c1cn(CCc2ccccc2)nn1
InChIKey: LEALFBGHVXXBON-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 307.36, ALogP 1.85, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(NC(C)=O)cc2)ccc1N1CCOCC1
InChIKey: MQMZYPYMNUANLW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67547 nM (pChEMBL 4.170000076293945)
Descriptors: MW 524.6, ALogP 3.54, HBA 7, HBD 3, PSA 126.07, QED 0.41
Compound (SMILES): CC(=O)c1cccc(NC(=O)Oc2ccccc2)c1
InChIKey: VVPGDYGBBPJWFP-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 255.27, ALogP 3.5, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccnc2)cc1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: IVSQFQAPBGIOLG-LQKURTRISA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. (Class of assay: confirmatory) 
Measurement: EC50 = 1009 nM (pChEMBL 6)
Descriptors: MW 447.51, ALogP 3.32, HBA 6, HBD 1, PSA 70.06, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(C(=O)NC3CCCc4c3cnn4-c3ccccc3F)n(C)n2)cc1
InChIKey: JDMDWRLYDBPJEO-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 445.5, ALogP 4.23, HBA 6, HBD 1, PSA 73.97, QED 0.5
Compound (SMILES): CN1N=C(N)c2cn(C3OC(COP(=O)(O)O)C(O)C3O)c3ncnc1c23
InChIKey: URLYINUFLXOMHP-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 400.29, ALogP -1.77, HBA 11, HBD 5, PSA 188.78, QED 0.37
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)NCc1ccccc1
InChIKey: MAYRYXQKFZKIIK-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 298.37, ALogP 2.38, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccccc2)ccc1OCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: BSDUJFUPGWJUBW-ZVHZXABRSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 448.44, ALogP 3.38, HBA 7, HBD 2, PSA 132.16, QED 0.29
Compound (SMILES): Nc1nc(O)nc(O)c1N=Cc1ccccc1
InChIKey: AOMWJLMARVDUEP-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 230.23, ALogP 1.22, HBA 6, HBD 3, PSA 104.62, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)COc2cc(=O)n(C)c3ccccc23)n1
InChIKey: SHBYBDWQEWOFAY-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Wee1 Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 323.35, ALogP 2.26, HBA 5, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): O=C(Nc1nc[nH]n1)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl
InChIKey: FUEFQOINDQCFNU-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 412.26, ALogP 3.16, HBA 5, HBD 3, PSA 116.84, QED 0.6
Compound (SMILES): CC(C)OC(=O)CSc1nc(-c2ccc(F)cc2)nc2ccc(F)cc12
InChIKey: RFWFCGZFCNFMDR-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 374.41, ALogP 4.62, HBA 5, HBD 0, PSA 52.08, QED 0.37
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1cc(C2CC2)on1
InChIKey: XMYPAHSBBFKWKD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify activators of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1267, AID1309, AID1318, AID1398, AID1406, AID1805, AID871, AID932] Panel member name: STAT1 Activation
Measurement: EC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 292.72, ALogP 3.47, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): C[C@@H](C(=O)N1CCNCC1)n1cc(CCCN=C(N)N)nn1.Cl
InChIKey: JUMGJDZBZJMZTA-PPHPATTJSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71471 nM (pChEMBL 4.145999908447266)
Descriptors: MW 308.39, ALogP -1.52, HBA 6, HBD 3, PSA 127.45, QED 0.33
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2ccccc2NC(=O)c2ccco2)c1
InChIKey: NRNPKLLKMLUMSY-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  11365 nM (pChEMBL 4.943999767303467)
Descriptors: MW 366.37, ALogP 3.8, HBA 5, HBD 2, PSA 89.8, QED 0.69
Compound (SMILES): O=C(N1CCC(n2nc(-c3ccccc3)oc2=O)CC1)C1(c2ccccc2)CC1
InChIKey: NAGHLZPRCQGGKY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 389.46, ALogP 3.4, HBA 5, HBD 0, PSA 68.34, QED 0.69
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)N1CCCCC1
InChIKey: KQXUBSRACGDOBU-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 276.36, ALogP 2.08, HBA 4, HBD 0, PSA 42.31, QED 0.84
Compound (SMILES): Oc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: YHIGZVLSRHEONK-NTMALXAHSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.73, ALogP 2.8, HBA 5, HBD 1, PSA 45.48, QED 0.78
Compound (SMILES): CC(=O)OCC12CC(OC(=O)CC(C)C)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2
InChIKey: BXFOFFBJRFZBQZ-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49791 nM (pChEMBL 4.302999973297119)
Descriptors: MW 466.53, ALogP 1.69, HBA 9, HBD 1, PSA 120.89, QED 0.27
Compound (SMILES): Cc1cccc(NC(NC(=O)c2cccnc2)C(Cl)(Cl)Cl)c1
InChIKey: IKRADFMZHVFMPG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 358.66, ALogP 3.93, HBA 3, HBD 2, PSA 54.02, QED 0.64
Compound (SMILES): CC(Cc1nnc(NC(=O)COc2ccc(F)cc2Cl)o1)CC(C)(C)C
InChIKey: RFWXOMAPNSYTBP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib3). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493021, AID493022, AID493023, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 383.85, ALogP 4.49, HBA 5, HBD 1, PSA 77.25, QED 0.76
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)ccc1NC1CCN(Cc2ccccc2)C1
InChIKey: LIWGNHCKFQIHGI-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that allosterically potentiate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2227, AID2246]
Measurement: EC50  670 nM (pChEMBL 6.173999786376953)
Descriptors: MW 365.36, ALogP 4.3, HBA 4, HBD 1, PSA 58.41, QED 0.63
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(OCc2ccccc2)cc1
InChIKey: DDXUEYIKZYBVMC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.38, ALogP 3.59, HBA 3, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): S=C(NC1CCCCC1)c1cn(CCOc2ccccc2)c2ccccc12
InChIKey: ZTHJFIXAMCAVSF-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.54, ALogP 5.32, HBA 3, HBD 1, PSA 26.19, QED 0.59
Compound (SMILES): COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
InChIKey: JIJQRBWJNKPMEO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  96620 nM (pChEMBL 4.014999866485596)
Descriptors: MW 809.95, ALogP 4.5, HBA 14, HBD 6, PSA 207.79, QED 0.14
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2C(=O)O)cc1
InChIKey: CMAMTXWAMDNQKU-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 347.37, ALogP 4.31, HBA 3, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(F)cc1)N=C(Nc1nc3ccccc3o1)N2
InChIKey: CPDQGUZIADZLMN-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: qHTS Assay: Assay details and protocol: The primary assay monitored ATP depletion using Promega's KinaseGlo technology, where ATP levels are measured through luminescence generated from firefly luciferase, a bioluminescent ATP-dependent enzymes. ATP was held at 35 μM, near its reported KM value, and the KM for galactose was determined under the 1536-well assay conditions to be 50-100M (FIG. 1A). As well, the IC50 for a commercially available CD45 inhibitor (N-(9,10-dioxo-9,10-dihydrophenanthren-2-yl)pivalamide) was confirmed (previously found to inhibit GALK (FIG. 1B)). This was used as the positive control for the assay. The assay used 5 nM GALK and a 1 hr incubation time, which gave sufficient signal:background and stability for the HTS.
Measurement: IC50 = 61078.1 nM (pChEMBL 4.210000038146973)
Descriptors: MW 376.39, ALogP 4.09, HBA 6, HBD 2, PSA 79.52, QED 0.7
Compound (SMILES): O=C(Cn1sc2cc(F)ccc2c1=O)Nc1ccccc1
InChIKey: FSOOITRATZAWMN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 302.33, ALogP 2.84, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): NC(=S)Nc1ccc(S(=O)(=O)c2ccc(NC(N)=S)cc2)cc1
InChIKey: PXBHIQBZHGKHJQ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 366.49, ALogP 1.83, HBA 4, HBD 4, PSA 110.24, QED 0.61
Compound (SMILES): COc1cc(OC)cc(-c2cc3ccccc3c(=O)o2)c1
InChIKey: BZQKBBUCZMMHAQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): COc1ccc(-c2sc3ccccc3c2/C=C/c2ccncc2)cc1
InChIKey: XWBGXJBMJKPTGC-IZZDOVSWSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4845 nM (pChEMBL 5.320000171661377)
Descriptors: MW 343.45, ALogP 6.14, HBA 3, HBD 0, PSA 22.12, QED 0.44
Compound (SMILES): CCN1C(NCC2CC2)=N[C@@H](c2ccccc2)C(C(=O)OC)=C1C
InChIKey: WJYZPBCXJJUGRV-KRWDZBQOSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 327.43, ALogP 2.87, HBA 5, HBD 1, PSA 53.93, QED 0.85
Compound (SMILES): CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccccc1
InChIKey: IZEIJCICDFBHJZ-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.45, ALogP 3.95, HBA 6, HBD 0, PSA 57.01, QED 0.48
Compound (SMILES): CC(C)[C@H](CN1CCC[C@H]1CN1C(N)=NC[C@H]1C(C)C)N1C[C@@H](Cc2ccccc2)N(CCCC2CCCC2)C1=N
InChIKey: FUXHIPGFKSLPTJ-RACKDBBVSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 563.88, ALogP 5.26, HBA 5, HBD 2, PSA 75.19, QED 0.34
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2[S+]3[O-])cc1
InChIKey: QZVYQEKZNAYMRK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 496.59, ALogP 4.95, HBA 4, HBD 1, PSA 81.7, QED 0.38
Compound (SMILES): O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C/c1ccc([N+](=O)[O-])cc1
InChIKey: SSAMIOWVUGBIJK-VULZFCBJSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 414.4, ALogP 2.97, HBA 7, HBD 0, PSA 137.49, QED 0.43
Compound (SMILES): Cc1nc(N2CCN(C(=O)COc3ccccc3C)CC2)c2c3c(sc2n1)CCCC3
InChIKey: VAIMDXGIRALYIF-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 436.58, ALogP 3.91, HBA 6, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): CC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: DRWWOCGXFKOVAK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 10893 nM (pChEMBL 4.960000038146973)
Descriptors: MW 289.77, ALogP 2.56, HBA 3, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): CN1C(=O)C(=C(Nc2ccc(F)cc2)c2ccccc2Cl)C(=O)N(C)C1=O
InChIKey: KDEWLAVBWTXJGU-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 387.8, ALogP 3.35, HBA 4, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc(C4CC4)cc3)c2=O)cc1
InChIKey: HPTGCJTXJCOTKX-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 368.82, ALogP 4.56, HBA 5, HBD 0, PSA 53.35, QED 0.66
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1nc[nH]c1C(=O)O
InChIKey: VRQZJKLTBLHHHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant His6-tagged HIV-1 integrase 3' strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 249.2, ALogP 1.5, HBA 3, HBD 3, PSA 95.08, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2cc(I)ccc2C(=O)O)cc1
InChIKey: SCTZWHVCPYVIGW-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 397.17, ALogP 3.25, HBA 3, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)CC2)c1C
InChIKey: IJYHPISIGXOFPY-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 361.49, ALogP 4.36, HBA 2, HBD 1, PSA 39.34, QED 0.74
Compound (SMILES): O=C(C=Cc1cccc(O)c1)c1ccccc1O
InChIKey: BLEVPIDFNNFTHJ-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1894 nM (pChEMBL 5.71999979019165)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(c3ccc(OC)cc3)CC2)nc1
InChIKey: TXGWQMGTUPKTLU-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54689 nM (pChEMBL 4.26200008392334)
Descriptors: MW 452.58, ALogP 3.63, HBA 6, HBD 0, PSA 65.98, QED 0.55
Compound (SMILES): CCN1C(NCc2cc(OC)c(OC)c(OC)c2)=N[C@@H](c2ccccc2)C(C(=O)OC)=C1C
InChIKey: AMIXCINAFZZVCH-QFIPXVFZSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 453.54, ALogP 3.68, HBA 8, HBD 1, PSA 81.62, QED 0.61
Compound (SMILES): COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccc(Br)cc3C(=O)N12
InChIKey: ODMSJPMYAFKJEJ-MBPYSEENSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1743 nM (pChEMBL 5.760000228881836)
Descriptors: MW 519.4, ALogP 5.16, HBA 4, HBD 1, PSA 67.87, QED 0.51
Compound (SMILES): O=C1OC(c2ccc3ccccc3c2O)(c2ccc3ccccc3c2O)c2ccccc21
InChIKey: QELHXIAPFXFETO-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 418.45, ALogP 5.87, HBA 4, HBD 2, PSA 66.76, QED 0.35
Compound (SMILES): CCOC(=O)c1ccncc1NC(=O)c1ccc(OC)cc1
InChIKey: WMVAWNWBJWNIDJ-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 300.31, ALogP 2.52, HBA 5, HBD 1, PSA 77.52, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(C(c2cccs2)C(C)NC(=O)c2ccco2)CC1
InChIKey: MZLRVIBSEQHNCE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  84 nM (pChEMBL 7.076000213623047)
Descriptors: MW 425.55, ALogP 4.03, HBA 6, HBD 1, PSA 57.95, QED 0.62
Compound (SMILES): Cc1ccc(Cn2c(C3CCCN3c3nc(-c4cc(Cl)c(N)c(Cl)c4)cs3)nc3cc(Cl)c(Cl)cc32)cc1
InChIKey: CXTSCWRTFYWYRB-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  11100 nM (pChEMBL 4.954999923706055)
Descriptors: MW 603.41, ALogP 9.05, HBA 6, HBD 1, PSA 59.97, QED 0.2
Compound (SMILES): O=C(NNC(=O)c1ccccc1)C(=O)N1CCCCC1
InChIKey: FZDIYWKYTDGQLE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 275.31, ALogP 0.46, HBA 3, HBD 2, PSA 78.51, QED 0.58
Compound (SMILES): S=C(Nc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: MKNKIEVDDRZTOD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.46, ALogP 2.93, HBA 4, HBD 1, PSA 36.97, QED 0.85
Compound (SMILES): Fc1ccccc1CSc1ncnc2c1ncn2C1CCCCO1
InChIKey: ZARXBQKUTQSBNW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67561 nM (pChEMBL 4.170000076293945)
Descriptors: MW 344.42, ALogP 3.96, HBA 6, HBD 0, PSA 52.83, QED 0.53
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccs2)cc1
InChIKey: KQJCGQBRPHEZCS-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.48, ALogP 2.74, HBA 5, HBD 1, PSA 83.55, QED 0.81
Compound (SMILES): CCc1c(C)nc(N2CCN(c3cccc(OC)c3)CC2)nc1O
InChIKey: SGDZVSUORVKUAJ-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.42, ALogP 2.39, HBA 6, HBD 1, PSA 61.72, QED 0.93
Compound (SMILES): CC(C)(CC(=O)O)CC(=O)Nc1cc(-c2ccccc2)[nH]n1
InChIKey: ZWXLRFGRQXAUOF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type recombinant human RET using peptide as substrate by fluorimetric analysis
Measurement: IC50 = 82600 nM (pChEMBL 4.079999923706055)
Descriptors: MW 301.35, ALogP 2.91, HBA 3, HBD 3, PSA 95.08, QED 0.76