lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NN=Cc1ccccc1O)NN=Cc1ccccc1O
InChIKey: MRETZGWZOKFPDX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 298.3, ALogP 1.76, HBA 5, HBD 4, PSA 106.31, QED 0.51
Compound (SMILES): COc1ccccc1CCNS(=O)(=O)CCNC(=O)c1ccc2c(c1)OCO2
InChIKey: MUYMAPZSVHSLOT-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 4481 nM (pChEMBL 5.349999904632568)
Descriptors: MW 406.46, ALogP 1.32, HBA 6, HBD 2, PSA 102.96, QED 0.65
Compound (SMILES): COCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12
InChIKey: JSJXZDYLRJZPLA-DHRITJCHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.45, ALogP 2.21, HBA 8, HBD 2, PSA 120.31, QED 0.36
Compound (SMILES): c1coc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: OHNZJKJYATYGCV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 345.36, ALogP 4.23, HBA 6, HBD 1, PSA 69.41, QED 0.6
Compound (SMILES): Cc1cc(C)nc(SCc2nnc(SCC(N)=O)n2Cc2ccco2)n1
InChIKey: FERCBFODRVUYIM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.49, ALogP 2.2, HBA 9, HBD 1, PSA 112.72, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)Nc1ccc(Br)cc1
InChIKey: UMIZGACLAWLSMJ-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  49760 nM (pChEMBL 4.302999973297119)
Descriptors: MW 489.35, ALogP 4.51, HBA 4, HBD 3, PSA 112.57, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C3CCCC3)cc2)cc1
InChIKey: ZVRNXAPDJOYFDK-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 505.68, ALogP 4.65, HBA 4, HBD 2, PSA 78.51, QED 0.4
Compound (SMILES): Nn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc(CCC(=O)O)c1=O
InChIKey: DADKPDSIRVHAMF-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 8470 nM (pChEMBL 5.070000171661377)
Descriptors: MW 407.41, ALogP -0.13, HBA 10, HBD 3, PSA 158.66, QED 0.42
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCC(Cc2ccccc2)CC1
InChIKey: YRQUORNRVFWFSZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 457.58, ALogP 3.11, HBA 6, HBD 1, PSA 71.64, QED 0.41
Compound (SMILES): O=C1C(F)=CC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC1n1cc(F)c(=O)[nH]c1=O
InChIKey: JHTZZJGCWZYBMV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2604 nM (pChEMBL 5.579999923706055)
Descriptors: MW 516.5, ALogP 4, HBA 6, HBD 1, PSA 90.39, QED 0.38
Compound (SMILES): CC(C)[C@H](CN1CCC[C@H]1CN1C(N)=NC[C@@H]1Cc1ccccc1)N1C[C@@H](Cc2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C1=N
InChIKey: OFNPIDSWPNQWQB-IEFDIXSJSA-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 674.77, ALogP 6.43, HBA 5, HBD 2, PSA 75.19, QED 0.22
Compound (SMILES): Cc1ccc(-c2noc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1
InChIKey: GOTAIPBZIBLSEC-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 424.55, ALogP 4.95, HBA 5, HBD 0, PSA 45.4, QED 0.44
Compound (SMILES): Cc1[nH]nc(-c2ccc(O)cc2O)c1-c1ccc(Br)cc1
InChIKey: OSMQSYGTMQDQRQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 981 nM (pChEMBL 6.010000228881836)
Descriptors: MW 345.2, ALogP 4.23, HBA 3, HBD 3, PSA 69.14, QED 0.65
Compound (SMILES): Cn1cncc1C#Cc1c(-c2ccc(S(C)(=O)=O)cc2)sc2ccccc12
InChIKey: MWRMPXRWKBIADM-UHFFFAOYSA-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 392.51, ALogP 4.11, HBA 5, HBD 0, PSA 51.96, QED 0.48
Compound (SMILES): O=S(=O)(NC(=S)c1ccccc1)c1ccccc1
InChIKey: NHRGJCJTJXYGDA-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 277.37, ALogP 2.34, HBA 3, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): O=C(CCSCCC(=O)NN=Cc1ccccc1)NN=Cc1ccccc1
InChIKey: FMVOKYHMOJAAIR-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 55200 nM (pChEMBL 4.260000228881836)
Descriptors: MW 382.49, ALogP 2.8, HBA 5, HBD 2, PSA 82.92, QED 0.38
Compound (SMILES): Cc1cccc(OCC(=O)N2CCN(c3nc(C)nc4sc5c(c34)CCCC5)CC2)c1
InChIKey: GBBFDWPPCQLGGT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 436.58, ALogP 3.91, HBA 6, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): CC(C)(C)CCN1CC2CCC(NC(=O)c3cc(Cl)cc(Cl)c3)C2C1
InChIKey: CQYPPZZPYNNPJM-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  80 nM (pChEMBL 7.0970001220703125)
Descriptors: MW 383.36, ALogP 4.87, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): O=C(O)CC1(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCCC1
InChIKey: UHKZHRFPDVYNNS-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):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  14090 nM (pChEMBL 4.85099983215332)
Descriptors: MW 411.34, ALogP 5.48, HBA 2, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)cc1
InChIKey: QUZXWQMDELKGNV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 439.58, ALogP 3.19, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)c2ccc3c(c2)OCO3)n1
InChIKey: ZAMFIUHZNDCNOD-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.38, ALogP 3.27, HBA 6, HBD 0, PSA 72.21, QED 0.63
Compound (SMILES): O=C(Nc1c(C(=O)N2CCC(N3CCCCC3)CC2)oc2ccccc12)c1ccc(F)cc1
InChIKey: RNUFEVAXPLVMNF-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) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  1627.09 nM (pChEMBL 5.789000034332275)
Descriptors: MW 449.53, ALogP 4.91, HBA 4, HBD 1, PSA 65.79, QED 0.61
Compound (SMILES): c1ccc(P(c2ccccc2)c2ccccn2)cc1
InChIKey: SVABQOITNJTVNJ-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 263.28, ALogP 2.84, HBA 1, HBD 0, PSA 12.89, QED 0.66
Compound (SMILES): CC(C)CCN1C(=O)c2cccc3c(N)ccc(c23)C1=O
InChIKey: RFIVTCCOIOUDON-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 > 54737 nM (pChEMBL 4.26200008392334)
Descriptors: MW 282.34, ALogP 3.06, HBA 3, HBD 1, PSA 63.4, QED 0.69
Compound (SMILES): C=CCNc1nc(SC)nc2ccsc12
InChIKey: SSGOTSODPASPPU-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) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 237.35, ALogP 3.01, HBA 5, HBD 1, PSA 37.81, QED 0.5
Compound (SMILES): COc1cccc(OCC(O)CN2CCN(c3ccccn3)CC2)c1.Cl
InChIKey: YMTGJMQQPHGQSU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  1463 nM (pChEMBL 5.835000038146973)
Descriptors: MW 343.43, ALogP 1.65, HBA 6, HBD 1, PSA 58.06, QED 0.82
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)c(OC)c1
InChIKey: ZUAAACBIEWKSNS-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 504.59, ALogP 1.99, HBA 9, HBD 1, PSA 93.34, QED 0.35
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: XIGZCYHYNKDXDN-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2357]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 362.46, ALogP 4.58, HBA 6, HBD 0, PSA 56.74, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)Cn2sc3ccccc3c2=O)cc1
InChIKey: XNGICTQUMWBJBN-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 = 5628.67 nM (pChEMBL 5.25)
Descriptors: MW 314.37, ALogP 2.71, HBA 5, HBD 1, PSA 60.33, QED 0.81
Compound (SMILES): CSc1nc(C)c2c(n1)N(c1ccc(C(F)(F)F)cc1)CC2
InChIKey: BLBCSIGPOQVMIW-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.36, ALogP 4.22, HBA 4, HBD 0, PSA 29.02, QED 0.61
Compound (SMILES): Nc1ccc(C2(c3ccc(N)cc3)CN3CCC2CC3)cc1
InChIKey: BEZYNOQAXDYYLC-UHFFFAOYSA-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 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 293.41, ALogP 2.86, HBA 3, HBD 2, PSA 55.28, QED 0.84
Compound (SMILES): O=c1c2ccccc2sn1-c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: DCYIZAWNXFDTJT-UHFFFAOYSA-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 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 416.91, ALogP 4.51, HBA 5, HBD 1, PSA 68.17, QED 0.53
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1c(C)[nH]c2ccccc12
InChIKey: KGMHUQFANVKPAU-ZVHZXABRSA-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 = 2574 nM (pChEMBL 5.590000152587891)
Descriptors: MW 479.52, ALogP 4.64, HBA 7, HBD 3, PSA 138.72, QED 0.19
Compound (SMILES): CCc1ccccc1NC(=O)CCCOc1cc(=O)n(C)c2ccccc12
InChIKey: BVTCFYPRXBZNQV-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
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: Cyclin B Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 364.45, ALogP 3.9, HBA 4, HBD 1, PSA 60.33, QED 0.65
Compound (SMILES): CC(=NNC(=S)Nc1cccc(Cl)c1)c1ccccn1
InChIKey: QJEQNMXYYQUOAY-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 304.81, ALogP 3.45, HBA 3, HBD 2, PSA 49.31, QED 0.52
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: KKICYQSUIQOVQL-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 = 68400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 329.36, ALogP 4.38, HBA 4, HBD 3, PSA 104.5, QED 0.44
Compound (SMILES): Cc1nnc(O)c2c(NC(=O)CSc3c(Cl)cccc3Cl)oc(C)c12
InChIKey: RHENKFLPQKKTPG-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 398.27, ALogP 4.58, HBA 6, HBD 2, PSA 88.25, QED 0.63
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2ccccc2Br)=NO1
InChIKey: LBNCBMFXKHLLFM-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.79, ALogP 6.57, HBA 4, HBD 0, PSA 34.48, QED 0.45
Compound (SMILES): CCOc1cccc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c1
InChIKey: ZUZFRRLHFNCQKQ-FMIVXFBMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based assay provider high throughput dose response assay for partial agonists of the peroxisome proliferator-activated receptor gamma (PPARg). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1808, AID504735]
Measurement: EC50  2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 337.42, ALogP 2.76, HBA 5, HBD 1, PSA 66.84, QED 0.64
Compound (SMILES): C=CCC(C)(NCc1ccccc1)c1ccco1.Cl
InChIKey: ICSJHKPQBOCXIT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 241.33, ALogP 3.86, HBA 2, HBD 1, PSA 25.17, QED 0.78
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1)Cc1ccccc1
InChIKey: FCFUGDBMTVTJEZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 544.52, ALogP 4.57, HBA 4, HBD 2, PSA 78.51, QED 0.37
Compound (SMILES): CC1(C)Cc2c(sc3nc(SCC(=O)NCc4ccccc4)n(-c4ccccc4)c(=O)c23)CS1
InChIKey: LFEOZFKTTRVPLB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 507.71, ALogP 5.42, HBA 7, HBD 1, PSA 63.99, QED 0.28
Compound (SMILES): CCCCNCC(=O)Nc1sc2c(c1C(=O)O)CCCC2
InChIKey: FSNQRQDYGNNDFH-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 310.42, ALogP 2.65, HBA 4, HBD 3, PSA 78.43, QED 0.68
Compound (SMILES): O=c1/c(=C\c2cccn2-c2ccccc2)sc2nc3ccccc3n12
InChIKey: XDJMEYYASIYPFR-QGOAFFKASA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 343.41, ALogP 3.25, HBA 5, HBD 0, PSA 39.3, QED 0.49
Compound (SMILES): O=C(N[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O)OCC1c2ccccc2-c2ccccc21
InChIKey: XZGRFXMRKPBHKO-OUBDPLNNSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 701.82, ALogP 5.67, HBA 7, HBD 3, PSA 134.27, QED 0.14
Compound (SMILES): O=C1C(=C(I)I)c2ccccc2-c2ccccc21
InChIKey: XROGIZCTZXHJRQ-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 58100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 458.04, ALogP 5.09, HBA 1, HBD 0, PSA 17.07, QED 0.4
Compound (SMILES): O=S(=O)(Nc1cccc2ncccc12)c1cccc(C(F)(F)F)c1
InChIKey: KWAWBZDBLQPUIM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 352.34, ALogP 4.05, HBA 3, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1
InChIKey: RTZSXVPSETUDMY-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  3130 nM (pChEMBL 5.504000186920166)
Descriptors: MW 384.39, ALogP 3.94, HBA 4, HBD 1, PSA 83.55, QED 0.55
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1cccc([N+](=O)[O-])c1
InChIKey: NEMXTKKVPVIGJZ-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  6785 nM (pChEMBL 5.168000221252441)
Descriptors: MW 395.46, ALogP 2.62, HBA 6, HBD 1, PSA 109.62, QED 0.6
Compound (SMILES): O=C1COc2ccc(C(=O)COC(=O)c3ccccc3Cl)cc2N1
InChIKey: DEVZQOCGVWQYMI-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.74, ALogP 2.71, HBA 5, HBD 1, PSA 81.7, QED 0.68
Compound (SMILES): CCCN1C2=NCCCN2c2ccccc21.Cl
InChIKey: RBOUEOQNGRCAFX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 215.3, ALogP 2.48, HBA 3, HBD 0, PSA 18.84, QED 0.75
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: IPBKDYICPYMVMF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay-Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 422.54, ALogP 4.53, HBA 8, HBD 0, PSA 69.9, QED 0.32
Compound (SMILES): Nc1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc1
InChIKey: LNEWNMFMWDBAKM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR assessed as inhibition constant
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 304.36, ALogP 2.38, HBA 6, HBD 3, PSA 108.77, QED 0.49
Compound (SMILES): CCCCc1nc2ccccc2c(=O)n1-c1ccccc1[N+](=O)[O-]
InChIKey: RSQCCYLFDYRIEJ-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.35, ALogP 3.64, HBA 5, HBD 0, PSA 78.03, QED 0.53
Compound (SMILES): CCn1ncc(/C=N/NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1C
InChIKey: AWGRCCCILXISOE-VULFUBBASA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the absence of phosphate acceptor performed in a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1548, AID1659, AID518, AID813]
Measurement: EC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 413.53, ALogP 4.6, HBA 5, HBD 1, PSA 64.21, QED 0.37
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)NN=Cc1ccc([N+](=O)[O-])o1
InChIKey: JCQLVWVLAIHTGL-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 19111 nM (pChEMBL 4.71999979019165)
Descriptors: MW 317.26, ALogP 1.61, HBA 7, HBD 1, PSA 116.2, QED 0.51
Compound (SMILES): CCc1cccc(C)c1N=C(S)NCC(c1cccnc1)N(C)C
InChIKey: GZLNTICPYRNIOO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92498 nM (pChEMBL 4.033999919891357)
Descriptors: MW 342.51, ALogP 3.76, HBA 3, HBD 2, PSA 40.52, QED 0.48
Compound (SMILES): O=C(O)Cc1cccc(O)c(=O)c1C(=O)O
InChIKey: GROJNADPOMHDCI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 224.17, ALogP 0.08, HBA 4, HBD 3, PSA 111.9, QED 0.67
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CSc3nnc4c(C)cc5cc6c(cc5n34)OCCO6)n2)cc1
InChIKey: PLKUYFLKWJFBTD-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 519.61, ALogP 4.83, HBA 10, HBD 1, PSA 99.87, QED 0.32
Compound (SMILES): CCOc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc(I)c1OCC(=O)O
InChIKey: PFYPXVPUAPYLDT-MHWRWJLKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 524.34, ALogP 4.04, HBA 6, HBD 2, PSA 97.22, QED 0.42
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1)Cc1ccc(Br)cc1
InChIKey: AZXCXDZLLRZTNC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 623.41, ALogP 5.33, HBA 4, HBD 2, PSA 78.51, QED 0.3
Compound (SMILES): O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1-c1cccc(F)c1
InChIKey: ZLNBHGSMIHAJQL-UHFFFAOYSA-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 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 335.27, ALogP 3.01, HBA 7, HBD 0, PSA 108.28, QED 0.54
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccco1)C(C#N)=C(N)O2
InChIKey: IDGBGOXVJYZUAC-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 38830 nM (pChEMBL 4.409999847412109)
Descriptors: MW 284.32, ALogP 2.52, HBA 5, HBD 2, PSA 100.86, QED 0.84
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIKey: CUGBMLDXYRWSMY-WENCSYSZSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 567.71, ALogP 4.2, HBA 7, HBD 2, PSA 108.41, QED 0.38
Compound (SMILES): C[n+]1c(-c2ccccc2)cc2c(=Cc3ccc([N+](=O)[O-])cc3)c3ccccc3n21.O=S(=O)([O-])C(F)(F)F
InChIKey: RRILKACDATXKOV-UHFFFAOYSA-M
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for 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 380.43, ALogP 4.04, HBA 3, HBD 0, PSA 51.43, QED 0.27
Compound (SMILES): CC(=NNC(=S)N1CC2CCC(CC2)C1)c1cnccn1
InChIKey: HCNCHPUSRLRNJS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4431 nM (pChEMBL 5.349999904632568)
Descriptors: MW 303.43, ALogP 2.2, HBA 4, HBD 1, PSA 53.41, QED 0.52
Compound (SMILES): COc1cccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c1
InChIKey: QNBBKYPQBIZUAK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 394.52, ALogP 4.75, HBA 7, HBD 0, PSA 52.83, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)N(CCC(=O)NCCN1CCOCC1)C(=O)CO2
InChIKey: LLLOUXCOFZXEGT-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.42, ALogP 0.56, HBA 5, HBD 1, PSA 71.11, QED 0.81
Compound (SMILES): N#C/C(=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1)c1ccc(C(=O)O)cc1
InChIKey: DNBJCUWLSQPWNP-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID449727]
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 452.28, ALogP 5.93, HBA 3, HBD 1, PSA 70.32, QED 0.37
Compound (SMILES): Cc1ccc(CNc2ncnc3ccc(-c4ccc(C(=O)O)o4)cc23)o1
InChIKey: YEJQKCNMELQRPL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of Clk1 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 1561 nM (pChEMBL 5.809999942779541)
Descriptors: MW 349.35, ALogP 4.1, HBA 6, HBD 2, PSA 101.39, QED 0.56
Compound (SMILES): COc1cccc(/C=C2/CCC(CN(C)C)C2=O)c1.Cl
InChIKey: ZSAVQJDANLEEPS-CHHCPSLASA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 259.35, ALogP 2.62, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(OC)c3)c(=O)n2C1c1ccccc1Cl
InChIKey: ZZZCFNBBQNVYLT-YBFXNURJSA-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 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 577.44, ALogP 3.58, HBA 9, HBD 1, PSA 116.42, QED 0.41
Compound (SMILES): Cc1cc(C)c2c(-n3cccc3)nn(CC#N)c2n1
InChIKey: AGNYBDJTTMPFHC-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 251.29, ALogP 2.36, HBA 5, HBD 0, PSA 59.43, QED 0.7
Compound (SMILES): Cc1cc(NCCCCCCCNc2cc(C)nc3cc([N+](=O)[O-])ccc23)c2ccc([N+](=O)[O-])cc2n1
InChIKey: SERWLEHIUCZSFH-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  15200 nM (pChEMBL 4.817999839782715)
Descriptors: MW 502.58, ALogP 6.69, HBA 8, HBD 2, PSA 136.12, QED 0.12
Compound (SMILES): COC(=O)c1cc(Br)c(=O)n(CCc2ccc(O)cc2)c1.Cl
InChIKey: VWBINDIEQKUENH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.18, ALogP 2.35, HBA 5, HBD 1, PSA 68.53, QED 0.86
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: HEKAKRIKHWYOMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 442.59, ALogP 2.5, HBA 5, HBD 0, PSA 64.17, QED 0.71
Compound (SMILES): C=C1C(=O)C23CCC4C(C)(C(=O)OC)CCCC4(C)C2CCC1(O)C3
InChIKey: CAZYNLSCRWNLPJ-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 = 1541 nM (pChEMBL 5.809999942779541)
Descriptors: MW 346.47, ALogP 3.42, HBA 4, HBD 1, PSA 63.6, QED 0.58
Compound (SMILES): CCCn1c(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: XQIDVDCJAXVZOO-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  1320 nM (pChEMBL 5.879000186920166)
Descriptors: MW 500.61, ALogP 2.71, HBA 11, HBD 1, PSA 113.04, QED 0.37
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccccc1Cl)c1ccco1
InChIKey: ZBSKZZFHICILFZ-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 351.79, ALogP 4.58, HBA 4, HBD 1, PSA 60.06, QED 0.58
Compound (SMILES): Cc1cccc(-n2ccnc2CN2CCC(CO)(CC3CCCCO3)CC2)c1
InChIKey: QZKSLPAYGRHXFJ-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2478, AID488842]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 383.54, ALogP 3.71, HBA 5, HBD 1, PSA 50.52, QED 0.83
Compound (SMILES): C[n+]1cccc(C(=O)Nc2ccccc2)c1.[Cl-]
InChIKey: YGOWCNFPIGPKKK-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 213.26, ALogP 1.76, HBA 1, HBD 1, PSA 32.98, QED 0.76
Compound (SMILES): Oc1ccc(C=NNc2ccccn2)c(O)c1
InChIKey: NBSWRIBXGWRHMO-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 > 35877 nM (pChEMBL 4.445000171661377)
Descriptors: MW 229.24, ALogP 1.94, HBA 5, HBD 3, PSA 77.74, QED 0.55
Compound (SMILES): S=C(NCc1ccccn1)NN=Cc1ccccn1
InChIKey: BTFYMPJMYCNLRM-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 271.35, ALogP 1.47, HBA 4, HBD 2, PSA 62.2, QED 0.5
Compound (SMILES): Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)ccc2[N+](=O)[O-])n1
InChIKey: WAIRSSLZQZOAHG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 469.57, ALogP 3.53, HBA 7, HBD 0, PSA 101.58, QED 0.42
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC1C2CC3CC(C2)CC1C3
InChIKey: SRGWXRXXKNMPJW-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.37, ALogP 3.84, HBA 4, HBD 1, PSA 64.4, QED 0.68
Compound (SMILES): Fc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c(F)c1F
InChIKey: UKOZMUQTAPXJFT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 418.47, ALogP 5.16, HBA 6, HBD 0, PSA 43.6, QED 0.32
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIKey: LKJVNMUZFRSIBN-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 477.03, ALogP 3.15, HBA 5, HBD 0, PSA 64.17, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc(Br)cc3)C(C)C)cc2)cc1
InChIKey: WXARHUFBCYJOBN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) using dynorphin A by high content imaging beta-arrestin translocation assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 558.54, ALogP 4.88, HBA 4, HBD 2, PSA 78.51, QED 0.35
Compound (SMILES): CCCN1CCN(C(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)CC1
InChIKey: JRTLWWYENLRGAW-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 reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 6378 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.58, ALogP 2.32, HBA 7, HBD 0, PSA 70.39, QED 0.75
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1cc(-c2ccccc2)[nH]n1
InChIKey: VOGAXCJOOQXEOM-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 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 307.31, ALogP 3.03, HBA 3, HBD 3, PSA 95.08, QED 0.69
Compound (SMILES): CN1C(=O)/C(=N\CCO)c2c3ccccc3c(O)c3cccc1c23
InChIKey: MBKILDUWNJOMEW-JZJYNLBNSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.35, ALogP 2.46, HBA 4, HBD 2, PSA 73.13, QED 0.71