lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OCC(=O)OC
InChIKey: PIEFYIFNORKLLX-ODLFYWEKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.98, ALogP 4.27, HBA 8, HBD 1, PSA 111.24, QED 0.39
Compound (SMILES): Cc1nn(C(=O)CCC(=O)NCc2cccc(F)c2)c2ccccc12
InChIKey: SFUBHJJDMWEXDG-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.37, ALogP 3.22, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): O=C1CCCC2=C1C(c1cccnc1)N=C(Nc1nc3ccccc3o1)N2
InChIKey: SHKJZPSERFJRIS-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 = 76892.8 nM (pChEMBL 4.110000133514404)
Descriptors: MW 359.39, ALogP 3.34, HBA 7, HBD 2, PSA 92.41, QED 0.73
Compound (SMILES): CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIKey: XEPOHOPPWDSWQR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of TEV cleavage site-fused-GST tagged BRD4(BD1) (unknown origin) using SGRGK(Ac)CGK(Ac)-GLGK(Ac)GGAK(Ac)RHRKVG-peptide after 3 hrs by HTRF assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.29, ALogP 0.95, HBA 5, HBD 1, PSA 72.68, QED 0.77
Compound (SMILES): Cc1ccc(-c2nnc(NC(=O)COc3ccccc3Cl)o2)cc1C
InChIKey: KHDLJESGMRJXHU-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 (SynthLib1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 357.8, ALogP 4.02, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NCc1ccco1
InChIKey: KHGJKKHCFCIYQW-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64571 nM (pChEMBL 4.190000057220459)
Descriptors: MW 385.2, ALogP 2.18, HBA 5, HBD 2, PSA 97.64, QED 0.71
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2C)CCCN(Cc2ccc(NC(C)=O)cc2)C1
InChIKey: FAQOKGTXTODEAO-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 inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  3349.3 nM (pChEMBL 5.474999904632568)
Descriptors: MW 408.54, ALogP 4.34, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): O=C1N[C@@H](Cc2c[nH]c3ccccc23)COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1
InChIKey: SYZKJNCZSVKELC-DILMCRDTSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  30170 nM (pChEMBL 4.519999980926514)
Descriptors: MW 625.74, ALogP 5.11, HBA 5, HBD 3, PSA 111.73, QED 0.17
Compound (SMILES): COC(=O)Cn1cc(C(=O)C(F)(F)F)c2ccccc21
InChIKey: FINAYYKHVPYYIY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human BXPC-3 cells assessed as reduction in IFNgamma induced kynurenine level incubated for 48 hrs by LC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.22, ALogP 2.56, HBA 4, HBD 0, PSA 48.3, QED 0.64
Compound (SMILES): CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)c(=O)[nH]c1=O
InChIKey: QQGGYELQPAMSLL-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that activate the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: EC50  21340 nM (pChEMBL 4.671000003814697)
Descriptors: MW 518.06, ALogP 3.5, HBA 6, HBD 2, PSA 121.5, QED 0.53
Compound (SMILES): CN(C)c1ccc(C=c2c3ccccc3n3c2c2c([n+]3C)CCCC2)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: DOARKRWMRODJNP-UHFFFAOYSA-M
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 = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 356.49, ALogP 3.41, HBA 2, HBD 0, PSA 11.53, QED 0.5
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: ORXJMMUTXRTWHW-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 > 3984 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.34, ALogP 2.98, HBA 4, HBD 2, PSA 83.98, QED 0.77
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(CN2CCCCC2)cc1
InChIKey: XEIMOZGSQLVHSP-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.39, ALogP 4.06, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): NC(CSC1(c2cccc3ccccc23)c2ccccc2-c2ccccc21)C(=O)O
InChIKey: MLVVICBYRJUQFB-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  9510 nM (pChEMBL 5.021999835968018)
Descriptors: MW 411.53, ALogP 5.26, HBA 3, HBD 2, PSA 63.32, QED 0.47
Compound (SMILES): NC(=O)CCCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c2ccc([N+](=O)[O-])cc2[n+]1[O-]
InChIKey: ISINVOZDEOVJCC-UHFFFAOYSA-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 452.25, ALogP 2.57, HBA 7, HBD 2, PSA 161.19, QED 0.14
Compound (SMILES): CC(C)(C)N(Cc1ccc2c(c1)OCO2)C(=O)/C=C\[S+]([O-])c1ccccc1
InChIKey: ONNGZSNFZVBIIU-QXMHVHEDSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 385.49, ALogP 3.86, HBA 4, HBD 0, PSA 61.83, QED 0.58
Compound (SMILES): O=C(COc1c(Cl)cccc1Cl)Oc1ccc([N+](=O)[O-])cc1
InChIKey: YGVZCUGTPCFIJD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.13, ALogP 3.89, HBA 5, HBD 0, PSA 78.67, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3cc4c(cc3c2C(=O)NN2CCOCC2)OCO4)cc1
InChIKey: UZVBFOVUAFFURO-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 23168 nM (pChEMBL 4.635000228881836)
Descriptors: MW 460.53, ALogP 2.68, HBA 8, HBD 1, PSA 94.17, QED 0.64
Compound (SMILES): COc1cc(OC)cc(C(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)c1
InChIKey: UMBZFVVVNVWMLL-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.38, ALogP 1.03, HBA 7, HBD 2, PSA 111.55, QED 0.65
Compound (SMILES): COc1ccccc1CNC(=O)CS(=O)(=O)Cc1ccccc1
InChIKey: SZSSIXBQPNTQQR-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 333.41, ALogP 1.93, HBA 4, HBD 1, PSA 72.47, QED 0.84
Compound (SMILES): O=C(NC1CCCN(Cc2ccc(Cl)cc2)C1)C1CCC1
InChIKey: VKJVRGSPNHEWOJ-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  1333.3 nM (pChEMBL 5.875)
Descriptors: MW 306.84, ALogP 3.22, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCc2ccccn2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1
InChIKey: YEDLKHTVQSDDAJ-QZXNFUCGSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7160 nM (pChEMBL 5.144999980926514)
Descriptors: MW 641.81, ALogP 4.37, HBA 6, HBD 2, PSA 116.86, QED 0.34
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)cc2c1
InChIKey: XGJMAWVIBBKKOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 = 65600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 460.63, ALogP 5.07, HBA 6, HBD 1, PSA 79.7, QED 0.59
Compound (SMILES): Br.CCN(CC)CC(C)(C)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)CN(CC)CC)cc1
InChIKey: SWXPHXAJGCVPTH-ZGWGUCJNSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.67, ALogP 5.59, HBA 4, HBD 0, PSA 40.62, QED 0.35
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1.Cl
InChIKey: ONRBOMHCSJVLRN-JQPJIWSRSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 965.27, ALogP 1.28, HBA 21, HBD 5, PSA 290.99, QED 0.04
Compound (SMILES): Nc1ccccc1C=C1Cc2ccccc2C1=O
InChIKey: VDYQCZPANJIJKH-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 screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67595 nM (pChEMBL 4.170000076293945)
Descriptors: MW 235.29, ALogP 3.09, HBA 2, HBD 1, PSA 43.09, QED 0.61
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cccc(NC(=O)c3cc(OC)cc(OC)c3)n2)c1
InChIKey: HLPGQLZRWOUVNI-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 45903 nM (pChEMBL 4.340000152587891)
Descriptors: MW 437.45, ALogP 3.62, HBA 7, HBD 2, PSA 108.01, QED 0.55
Compound (SMILES): COc1ccc(Nc2ccc3ccccc3c2)cc1
InChIKey: GADJJTFWLYUPFV-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  53420 nM (pChEMBL 4.271999835968018)
Descriptors: MW 249.31, ALogP 4.59, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): COc1ccccc1CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1
InChIKey: VRNITISCWSZZDN-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 432.57, ALogP 4.69, HBA 5, HBD 1, PSA 59.39, QED 0.53
Compound (SMILES): CCCC(C)C1c2c(c(C)c(C)oc2=O)Oc2c(C)c(C)oc(=O)c21
InChIKey: IHPUAZFFJBYQJN-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 344.41, ALogP 4.5, HBA 5, HBD 0, PSA 69.65, QED 0.82
Compound (SMILES): Nc1ccc(C=C2C=Cc3ccccc32)cc1
InChIKey: GISMNWZLKDONAA-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 44970 nM (pChEMBL 4.349999904632568)
Descriptors: MW 219.29, ALogP 3.84, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIKey: WDLRUFUQRNWCPK-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.42, ALogP -2.45, HBA 8, HBD 4, PSA 162.16, QED 0.34
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(COc3ccccc3)cc2)cc1OCC
InChIKey: BFPKIYUTYPMKDV-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 462.55, ALogP 4.77, HBA 5, HBD 1, PSA 77.1, QED 0.44
Compound (SMILES): COc1ccc(Oc2nc(C)cc(C)c2S(C)(=O)=O)cc1
InChIKey: CWSWRRUTAJLONR-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.37, ALogP 2.9, HBA 5, HBD 0, PSA 65.49, QED 0.87
Compound (SMILES): Sc1nnc2sc3ccccc3n12
InChIKey: QTXZICUYCJDYLP-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  35810 nM (pChEMBL 4.446000099182129)
Descriptors: MW 207.28, ALogP 2.23, HBA 5, HBD 1, PSA 30.19, QED 0.57
Compound (SMILES): O=C(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)C1CCCCC1
InChIKey: WGWKHZIMSMZFPZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92468 nM (pChEMBL 4.033999919891357)
Descriptors: MW 399.51, ALogP 3.98, HBA 4, HBD 1, PSA 48.72, QED 0.8
Compound (SMILES): CC(=O)N(CCN(C)C)c1nc2cc3c(cc2s1)OCCO3.Cl
InChIKey: IGRCNTPZYQCDQY-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 = 11420 nM (pChEMBL 4.940000057220459)
Descriptors: MW 321.4, ALogP 1.98, HBA 6, HBD 0, PSA 54.9, QED 0.86
Compound (SMILES): Cc1cccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)c1
InChIKey: MGGBJXRRTSWNMG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 479.65, ALogP 4.11, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N1CCN(c2ncccn2)CC1
InChIKey: UKMUZMNVGXIJKD-QPJJXVBHSA-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 312.35, ALogP 1.98, HBA 4, HBD 0, PSA 49.33, QED 0.81
Compound (SMILES): CC1CCCC(NC(=O)CSc2ncnc3ccccc23)C1C
InChIKey: HQZJLACXBCOYLB-UHFFFAOYSA-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 329.47, ALogP 3.66, HBA 4, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): CC(=NNC(=S)N1CC2CCC(CC2)C1)c1cccc(C)n1
InChIKey: VJEYGFIUNKNUPI-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 316.47, ALogP 3.11, HBA 3, HBD 1, PSA 40.52, QED 0.52
Compound (SMILES): COc1ccc2c(=O)n(-c3ccccc3)sc2c1
InChIKey: QFVBGNFSFIRRBX-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 257.31, ALogP 3.06, HBA 4, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): O=C(COc1ccccc1F)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: AEAQZZIQJZCEOK-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 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 333.27, ALogP 2.54, HBA 6, HBD 0, PSA 95.74, QED 0.33
Compound (SMILES): Cc1c(N2C(=O)CSC2c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: GKASKXXLQNEWOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: FLIPR Calcium Assay: One day before the assay, CORNING black with clear flat bottom 96-well assay plates were coated with a 0.1 mg/mL Poly-L-Lysine solution. CHO-K1/MOR/Gα15 cells were suspended in the F12 medium and plated at a density of 8×104 cells/well in 200 μL medium. Cells were incubated in a humidified atmosphere of 10% CO2 at 37° C. overnight so as to reach an 80-90% confluent cell monolayer before assay. At the day of assay, 150 μL medium/well was removed from plate. To each well, 50 μL FLIPR calcium assay reagent dissolved in 1× assay buffer (HBSS: KCl 5 mM, KH2PO4 0.3 mM, NaCl 138 mM, NaHCO3 4 mM, Na2HPO4 0.3 mM, d-glucose 5.6 mM, with additional 20 mM HEPES and 13 mM CaCl2, pH 7.4), with 2.5 mM probenecid was added and the plate was incubated at 37° C. for 1 h. Compounds and other reagents were dissolved in the assay buffer. Using a FlexStationIII (Molecular Devices Corp.), the [Ca2+]i fluorescence increases after robotic injections of compounds or other reagents were monitored every 1.52 s interval with excitation wavelength at 485 nm and with emission wavelength at 525 nm. The [Ca2+]i fluorescence was measured up to 90 s after agonist injection. The fluorescence intensity from 6 to 12 wells of cells were averaged and the relative amount of [Ca2+]i release was determined by integrating the AUC of the [Ca2+]i fluorescence averages.
Measurement: EC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.46, ALogP 3.26, HBA 5, HBD 0, PSA 47.24, QED 0.72
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: MEZVDHYWBQNSLC-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  11826.93 nM (pChEMBL 4.927000045776367)
Descriptors: MW 422.85, ALogP 2.97, HBA 6, HBD 2, PSA 130.77, QED 0.56
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nc3cc[nH]cc-3n2)c(C)c1
InChIKey: HISWQINXBJMUTI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.43, ALogP 3.57, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Cl)c1OCC(=O)O
InChIKey: QEJDXMKUINUCKR-MFOYZWKCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 490.92, ALogP 3.8, HBA 7, HBD 2, PSA 122.24, QED 0.54
Compound (SMILES): O=C(COC(=O)c1ccc[n+]([O-])c1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIKey: NKIPVDSATFHILU-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  4983 nM (pChEMBL 5.302999973297119)
Descriptors: MW 351.7, ALogP 1.68, HBA 6, HBD 1, PSA 125.48, QED 0.29
Compound (SMILES): CCn1cc(CN2CCN(C)C(CCO)C2)c2ccccc21
InChIKey: PFYVONRGUIIHOU-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.43, ALogP 2.16, HBA 4, HBD 1, PSA 31.64, QED 0.92
Compound (SMILES): CC(Oc1ccccc1)c1nnc(N)s1
InChIKey: OYNCXTKLAZBINA-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 53039 nM (pChEMBL 4.28000020980835)
Descriptors: MW 221.29, ALogP 2.26, HBA 5, HBD 1, PSA 61.03, QED 0.86
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)NC(C)c2ccccc2)CC1
InChIKey: RJIKSAWBNAUULT-MLLWHUAMSA-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 > 67539 nM (pChEMBL 4.170000076293945)
Descriptors: MW 534.72, ALogP 3.25, HBA 6, HBD 3, PSA 116.84, QED 0.42
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cccc4ccccc34)c2=O)cc1
InChIKey: DMCSOBVBUJXKJS-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 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 378.82, ALogP 4.84, HBA 5, HBD 0, PSA 53.35, QED 0.51
Compound (SMILES): C=CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)O
InChIKey: GMLHELGUTASQCP-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.34, ALogP 2.72, HBA 5, HBD 2, PSA 92.43, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)c1
InChIKey: GBSSBKMBTUZDMU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 426.43, ALogP 5.8, HBA 6, HBD 2, PSA 102.42, QED 0.37
Compound (SMILES): O=C1CN(C(=O)/C=C/c2cccc(Cl)c2)c2ccccc2N1
InChIKey: UZGNZBSGUDRYQU-CMDGGOBGSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 312.76, ALogP 3.34, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): Cc1c(-c2ccccc2)c(-c2ccc(OCCN(C)C)cc2)n2ccccc12
InChIKey: AGCVPOVKAQCEKZ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  31300 nM (pChEMBL 4.504000186920166)
Descriptors: MW 370.5, ALogP 5.52, HBA 3, HBD 0, PSA 16.88, QED 0.44
Compound (SMILES): CCN1C(NCCCOC(C)C)=N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIKey: YDRNLDNTYMCTTD-QRQLOZEOSA-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 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.51, ALogP 3, HBA 6, HBD 1, PSA 63.16, QED 0.56
Compound (SMILES): O=C1CCCC2=C1C(c1ccccc1)N=C(Nc1nc3ccccc3o1)N2
InChIKey: NUFKVTASOYCYME-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 = 34346.8 nM (pChEMBL 4.460000038146973)
Descriptors: MW 358.4, ALogP 3.95, HBA 6, HBD 2, PSA 79.52, QED 0.73
Compound (SMILES): Cc1cccc(OCCSc2nc3ccccc3n2CCC(=O)O)c1
InChIKey: FOCAKYCVXWBREO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.45, ALogP 3.99, HBA 5, HBD 1, PSA 64.35, QED 0.49
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(CC)Cc3ccccc3)cc2)cc1
InChIKey: VNNHFJLDOVXNOG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 479.65, ALogP 3.98, HBA 4, HBD 2, PSA 78.51, QED 0.41
Compound (SMILES): O=C1NC(N2CCOCC2)=N/C1=C/c1ccc2c(c1)OCO2
InChIKey: DHUALHRRYFDDKC-YRNVUSSQSA-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 = 2522 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.3, ALogP 0.57, HBA 6, HBD 1, PSA 72.39, QED 0.77
Compound (SMILES): CCc1ccc(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)cc1
InChIKey: VGDXLARWNKYWQJ-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 353.47, ALogP 3.02, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): O=C(c1nc[nH]c1C(=O)N1CCc2ccccc2C1)N1CCc2ccccc2C1
InChIKey: VAFKURCVPULLJY-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.45, ALogP 2.81, HBA 3, HBD 1, PSA 69.3, QED 0.74
Compound (SMILES): COc1ccc(C2SCC(=O)N2c2ccc(F)cc2)cc1
InChIKey: DRRUCDHMJYXWIK-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 303.36, ALogP 3.61, HBA 3, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): O=c1c2ccccc2on1-c1ccccc1
InChIKey: YJQBDAUNMLGTOM-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 211.22, ALogP 2.58, HBA 3, HBD 0, PSA 35.14, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Br)nc1)Nc1cccc(F)c1
InChIKey: UKYHVSMZSQXDDM-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  4040 nM (pChEMBL 5.394000053405762)
Descriptors: MW 310.13, ALogP 3.63, HBA 2, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc(C(F)(F)F)c1
InChIKey: JVMVEQRZBCXSCK-JYFHCDHNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69520 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 568.57, ALogP 6.5, HBA 4, HBD 1, PSA 67.87, QED 0.26
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CC3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: KTYYVXHOAFGXSL-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 370.52, ALogP 3.18, HBA 5, HBD 0, PSA 49.33, QED 0.81
Compound (SMILES): Cc1ccc(-c2nnc(NC(=O)COc3ccccc3F)o2)cc1C
InChIKey: VOUMDFQXSXRKCI-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 (SynthLib1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  2300 nM (pChEMBL 5.638000011444092)
Descriptors: MW 341.34, ALogP 3.51, HBA 5, HBD 1, PSA 77.25, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)c2ncn(CCCN3CCN(Cc4cccc5ccccc45)CC3)n2)cc1C
InChIKey: PBIRWBYBLVJYFN-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89187 nM (pChEMBL 4.050000190734863)
Descriptors: MW 482.63, ALogP 4.51, HBA 6, HBD 1, PSA 66.29, QED 0.4
Compound (SMILES): COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)c(OC)c1
InChIKey: LHVQLINMTRANAG-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 468.58, ALogP 3.76, HBA 5, HBD 1, PSA 84.94, QED 0.52
Compound (SMILES): C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.Cl.[Cl-]
InChIKey: OEGQPXPIKZELFM-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 224.29, ALogP 1.98, HBA 2, HBD 2, PSA 55.92, QED 0.35
Compound (SMILES): OCC(O)CN=C(S)NC1CCCCC1
InChIKey: DBJSCEIJVQYYEW-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 232.35, ALogP 0.55, HBA 3, HBD 4, PSA 64.85, QED 0.33
Compound (SMILES): CNCC(O)c1cc(F)c(OCc2ccccc2)c(OCc2ccccc2)c1F
InChIKey: RDRSHCINRMBIOP-UHFFFAOYSA-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 399.44, ALogP 4.38, HBA 4, HBD 2, PSA 50.72, QED 0.56
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-PMFHANACSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Binding constant for AAK1 kinase domain
Measurement: Kd = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): COc1ccc(C2=NN(C(=O)c3ccccc3)C(c3ccc(OC)c(OC)c3)C2)c(O)c1
InChIKey: LJZJYUMQIAGXKX-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 inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  9438.7 nM (pChEMBL 5.025000095367432)
Descriptors: MW 432.48, ALogP 4.41, HBA 6, HBD 1, PSA 80.59, QED 0.62
Compound (SMILES): CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)cc2CC1C
InChIKey: AMRURXXIOGUNSH-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 455.58, ALogP 3.09, HBA 5, HBD 0, PSA 78, QED 0.65
Compound (SMILES): Oc1ccc(N=Nc2cccc(Cl)c2)cc1/C=N/c1ccc(N2CCOCC2)cc1
InChIKey: UAGOWLXKRNEDAM-OBSYWNEWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 420.9, ALogP 6.05, HBA 6, HBD 1, PSA 69.78, QED 0.4
Compound (SMILES): COC(=O)c1ccc(NCc2cc(O)ccc2O)cc1
InChIKey: QSFREBZMBNRGOK-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 273.29, ALogP 2.5, HBA 5, HBD 3, PSA 78.79, QED 0.59
Compound (SMILES): COc1ccc2sc(-c3ccccc3OC)c(-c3ccc(OCCN4CCOCC4)cc3)c2c1
InChIKey: AGOODVSYRWQLSY-UHFFFAOYSA-N
Target: Benomyl/methotrexate resistance protein (SINGLE PROTEIN), Candida albicans
UniProt: P28873
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Mdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  10600 nM (pChEMBL 4.974999904632568)
Descriptors: MW 475.61, ALogP 5.96, HBA 6, HBD 0, PSA 40.16, QED 0.31
Compound (SMILES): CS(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZGHHARBMUKYNCU-NTEUORMPSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BVQ5
Assay: Inhibition of PME1 binding to FP-rhodamine in mouse brain soluble proteome after 45 mins by fluorescence polarization activity-based protein profiling assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 370.84, ALogP 2.29, HBA 6, HBD 0, PSA 97, QED 0.77
Compound (SMILES): COc1ccc2c(c1)CN(c1cc(Cl)ccc1C(=O)O)C2=O
InChIKey: NXGRHUDXQZNTIO-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 317.73, ALogP 3.21, HBA 3, HBD 1, PSA 66.84, QED 0.94
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C)C2
InChIKey: BNBPDLHZYILUPO-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of recombinant APE1 using [35P]-5'-AP-DNA as substrate incubated for 15 mins prior to substrate addition measured after 5 mins by PAGE analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.48, ALogP 3.97, HBA 5, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): CSc1nc(C)c(CCOC(=O)c2ccccc2)c(O)n1
InChIKey: VLGHIWNOYMSVED-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.37, ALogP 2.61, HBA 6, HBD 1, PSA 72.31, QED 0.52
Compound (SMILES): CC(C)(O)CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3
InChIKey: AFOKZNPZDXHDHD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 438.48, ALogP 4.46, HBA 7, HBD 4, PSA 120.36, QED 0.47
Compound (SMILES): Cc1cc(N(CCCl)CCCl)ccc1C=NNC(=O)Cc1cc(=O)oc2cc(O)ccc12
InChIKey: WCRKUBGTWMEDDH-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 - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  28700 nM (pChEMBL 4.541999816894531)
Descriptors: MW 476.36, ALogP 3.78, HBA 6, HBD 2, PSA 95.14, QED 0.21
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)c2cc(N3CCOCC3)ccc21.O=C1c2ccccc2S(=O)(=O)c2cc(N3CCOCC3)ccc21
InChIKey: YPQCRZPMQUCSOO-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 329.38, ALogP 1.9, HBA 5, HBD 0, PSA 63.68, QED 0.68