lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3c(-c4ccco4)nc4ccccn34)o2)cc1
InChIKey: YLUGBLWPEQPYRP-OEAKJJBVSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.38, ALogP 5.51, HBA 7, HBD 0, PSA 99.08, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(CCc1ccc(Cl)cc1)CC2.O=C(O)/C=C\C(=O)O
InChIKey: MFAIZKXZMUGUNJ-BTJKTKAUSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  16351 nM (pChEMBL 4.785999774932861)
Descriptors: MW 345.87, ALogP 4.52, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): NC(=O)C1CCN(C(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)CC1
InChIKey: RQYVLDJZDBTSRL-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
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 inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35870 nM (pChEMBL 4.445000171661377)
Descriptors: MW 370.41, ALogP 1.38, HBA 5, HBD 1, PSA 102.84, QED 0.82
Compound (SMILES): Cc1ccccc1NC(=NCCCN1CC1)Nc1ccccc1C
InChIKey: QUDHHWSLEAGDEC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 322.46, ALogP 3.89, HBA 2, HBD 2, PSA 39.43, QED 0.37
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: FHZZAIRIVDIBAH-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.65, ALogP 5.9, HBA 3, HBD 3, PSA 62.39, QED 0.27
Compound (SMILES): Cc1cc(OCC(=O)N2CCC(O)CC2)c2c(C)cc(=O)oc2c1
InChIKey: SUFOOQQGAIIMQD-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
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 inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35874 nM (pChEMBL 4.445000171661377)
Descriptors: MW 331.37, ALogP 1.77, HBA 5, HBD 1, PSA 79.98, QED 0.87
Compound (SMILES): COc1ccc(CC(=N)NOC(=O)Cc2ccccc2)cc1OC
InChIKey: VLWWZXNUVCQUAJ-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.37, ALogP 2.51, HBA 5, HBD 2, PSA 80.64, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: YHBQHYVJLAAZRN-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 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 393.43, ALogP 4.18, HBA 8, HBD 0, PSA 99.88, QED 0.26
Compound (SMILES): Cc1ccc(NC(=S)NC(NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)c(C)c1
InChIKey: GEVJSBMETISKOB-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID434981, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 = 8740 nM (pChEMBL 5.059999942779541)
Descriptors: MW 460.81, ALogP 5.21, HBA 3, HBD 3, PSA 62.39, QED 0.32
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1
InChIKey: FJHHLBXTRXTTFF-ZGPNTQEDSA-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. (Class of assay: confirmatory) 
Measurement: AC50 = 16360 nM (pChEMBL 4.789999961853027)
Descriptors: MW 636.75, ALogP 4.04, HBA 7, HBD 2, PSA 121.18, QED 0.29
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc(C(C)C)c(C)c3)c2=O)cc1
InChIKey: FFXHAANGHHWSSY-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 384.86, ALogP 5.12, HBA 5, HBD 0, PSA 53.35, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc2sn(-c3ccccc3)c(=O)c2c1
InChIKey: OKDOWSAOKIDKJI-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  53250 nM (pChEMBL 4.27400016784668)
Descriptors: MW 284.34, ALogP 3.01, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): COc1cc(N2C(=O)C=CC2=O)ccc1N1C(=O)C=CC1=O
InChIKey: XNQDMRZDZGPNHW-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  53850 nM (pChEMBL 4.269000053405762)
Descriptors: MW 298.25, ALogP 0.55, HBA 5, HBD 0, PSA 83.99, QED 0.76
Compound (SMILES): CC(C)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: HATTXEXXJCLNSP-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 406.58, ALogP 5.87, HBA 6, HBD 0, PSA 43.6, QED 0.36
Compound (SMILES): CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: ITUWNGFOUGBZAY-MDWZMJQESA-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 = 23933 nM (pChEMBL 4.619999885559082)
Descriptors: MW 527.65, ALogP 3.56, HBA 7, HBD 1, PSA 116.1, QED 0.32
Compound (SMILES): Cc1ccc(CN(CCNC(=O)c2ccc(CNS(=O)(=O)c3cccc(C)c3)cc2)C(C)C)cc1
InChIKey: LPXYXONGJPBSHG-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 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 493.67, ALogP 4.42, HBA 4, HBD 2, PSA 78.51, QED 0.41
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCC(C)CC2)c(C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: DXTSJXPAIJCYKQ-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 498.69, ALogP 3.92, HBA 5, HBD 0, PSA 64.17, QED 0.58
Compound (SMILES): CC1(C)[C@@H]2C(=O)N(c3ccc(NC(=O)c4ccccn4)cc3Cl)C(=O)[C@@H]21
InChIKey: CEQFGBDWPIJQAJ-GASCZTMLSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 369.81, ALogP 3.13, HBA 4, HBD 1, PSA 79.37, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1ccc([N+](=O)[O-])s1
InChIKey: VTTSBANTUKOTNM-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 12251 nM (pChEMBL 4.909999847412109)
Descriptors: MW 333.37, ALogP 2.75, HBA 6, HBD 1, PSA 84.71, QED 0.69
Compound (SMILES): CC(C)(C)S(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccccc1
InChIKey: NFSCUWRBWSSYFF-FOWTUZBSSA-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 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 378.48, ALogP 2.8, HBA 6, HBD 0, PSA 97, QED 0.76
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2nc(O)oc2c1)NCc1ccc(F)cc1
InChIKey: UCQUZVPOEGBXCV-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.4, ALogP 1.66, HBA 6, HBD 3, PSA 121.53, QED 0.56
Compound (SMILES): CC(OC(=O)c1ccc([N+](=O)[O-])s1)C(=O)NC1CCCCC1C
InChIKey: WOBHOUZCIXUNIJ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 11972 nM (pChEMBL 4.920000076293945)
Descriptors: MW 340.4, ALogP 2.9, HBA 6, HBD 1, PSA 98.54, QED 0.5
Compound (SMILES): CNc1c2cccc(C)c2nc2c(C(=O)NCCN(C)C)cccc12.Cl
InChIKey: FYZKJMWKIWOIDW-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 > 67456 nM (pChEMBL 4.171000003814697)
Descriptors: MW 336.44, ALogP 3.03, HBA 4, HBD 2, PSA 57.26, QED 0.7
Compound (SMILES): Clc1ccc(C=Cc2ccccn2)cc1
InChIKey: KSRMKBJYFVLXQU-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 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 215.68, ALogP 3.91, HBA 1, HBD 0, PSA 12.89, QED 0.74
Compound (SMILES): Cc1ccccc1C(=O)NCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: AQTOEFKBMJNVRD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 443.57, ALogP 3.24, HBA 4, HBD 2, PSA 95.58, QED 0.72
Compound (SMILES): CCCCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: YZUXHOREZMQYCG-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 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 521.73, ALogP 5.15, HBA 4, HBD 2, PSA 78.51, QED 0.31
Compound (SMILES): Cc1ccc(SC2=C(N(C)C)C(=O)c3ccccc3C2=O)cc1
InChIKey: QOHQFFNJYZABNV-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  64960 nM (pChEMBL 4.186999797821045)
Descriptors: MW 323.42, ALogP 3.94, HBA 4, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): Cn1c(=O)c2c(-c3cccc(F)c3)c3c(nc2n(C)c1=O)-c1ccccc1C3O
InChIKey: LAOOHNQKYSQYKU-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 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 389.39, ALogP 2.5, HBA 6, HBD 1, PSA 77.12, QED 0.54
Compound (SMILES): CC(=NNC(=S)N1CCC1)c1ccccn1
InChIKey: XDHBUMNIQRLHGO-UHFFFAOYSA-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 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 234.33, ALogP 1.39, HBA 3, HBD 1, PSA 40.52, QED 0.48
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccc(F)cc1
InChIKey: FDTNOJJVSFIKKK-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 302.33, ALogP 2.84, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): O=C1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1
InChIKey: CGMJQQJSWIRRRL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 349.62, ALogP 3.89, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)N1CCC(n2nc(-c3ccccc3)oc2=O)CC1
InChIKey: YISNSDXPXOUONZ-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 407.43, ALogP 2.64, HBA 7, HBD 0, PSA 86.8, QED 0.66
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCC(C)C)=N[C@H]1c1cccc(C(F)(F)F)c1
InChIKey: DGLPNOOSWZMZEH-QFIPXVFZSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 14994 nM (pChEMBL 4.820000171661377)
Descriptors: MW 459.51, ALogP 5.31, HBA 5, HBD 1, PSA 53.93, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)C1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F
InChIKey: OSNAZRTWDFNNGW-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): Fluorescence-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  10100 nM (pChEMBL 4.995999813079834)
Descriptors: MW 412.43, ALogP 3.81, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): CN(C)c1ccc(C=c2c3cc(O)ccc3n3c2cc(-c2ccccc2)[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: FCWQEEIPUGZKHR-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 394.5, ALogP 3.9, HBA 3, HBD 1, PSA 31.76, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccc2ccccc12
InChIKey: CYYVGYOQNIKMRG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify novel modulators of the Retinoic acid receptor-related Orphan Receptors (ROR). (Class of assay: screening) [Related pubchem assays (depositor defined):AID2139, AID2277] Panel member name: LXR
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 449.37, ALogP 4.95, HBA 3, HBD 2, PSA 66.4, QED 0.55
Compound (SMILES): CCc1noc(C)c1C(=O)Nc1nc(-c2cc(C)ccc2C)c(C)s1
InChIKey: QEODNWRYWOSUMK-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.46, ALogP 4.85, HBA 5, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cc2c(s1)CCCC2
InChIKey: PODUXAQFLMUPKS-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 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 475.64, ALogP 3.5, HBA 6, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): CCOC(=O)CCc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: XKPGTXPAAQXOAG-CSKARUKUSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6832 nM (pChEMBL 5.170000076293945)
Descriptors: MW 358.35, ALogP 3.34, HBA 6, HBD 1, PSA 111.68, QED 0.34
Compound (SMILES): CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2CC1C
InChIKey: DKEHSDCAAWFLHB-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 447.99, ALogP 3.54, HBA 4, HBD 0, PSA 60.93, QED 0.72
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2nc(O)oc2c1)Nc1ccccc1
InChIKey: GNQOCVAGLYEXFG-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 361.38, ALogP 1.84, HBA 6, HBD 3, PSA 121.53, QED 0.62
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCC2)CC1
InChIKey: DVXLIZQMENMCFX-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 496.68, ALogP 3.73, HBA 5, HBD 0, PSA 64.17, QED 0.63
Compound (SMILES): CCCN(C(=O)c1ccc([N+](=O)[O-])c(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: GDBWJUKJLHGYCZ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) 
Measurement: IC50 = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 437.46, ALogP 2.44, HBA 7, HBD 2, PSA 144.33, QED 0.43
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2C1c1cccc(OC)c1
InChIKey: PRKYYRSNDWFECB-GRSHGNNSSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 577.44, ALogP 3.58, HBA 9, HBD 1, PSA 116.42, QED 0.41
Compound (SMILES): CCN(CC)CCCC(C)n1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)ccc21.O=S(=O)(O)O
InChIKey: AQQZAHFUJIPVSM-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 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 389.89, ALogP 2.92, HBA 6, HBD 1, PSA 83.88, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)-c1ccccc1C2=NO
InChIKey: LMHSTOFRBYSVEQ-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 > 35878 nM (pChEMBL 4.445000171661377)
Descriptors: MW 240.22, ALogP 2.8, HBA 4, HBD 1, PSA 75.73, QED 0.4
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccccc1
InChIKey: OCAUOKFPSQKCAA-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 284.34, ALogP 2.7, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2sc(Nc3ccccc3)nc2Cl)c1
InChIKey: MCHMETIOXGKJJS-WYMPLXKRSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 442.97, ALogP 5.5, HBA 6, HBD 2, PSA 75.61, QED 0.36
Compound (SMILES): Cc1ccccc1CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIKey: HTONSDMOSIUVSB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 362.46, ALogP 4.58, HBA 6, HBD 0, PSA 56.74, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: MFESPQYOEIZYDF-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 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 421.34, ALogP 5.26, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): Cn1sc2ccccc2c1=O
InChIKey: RDWXSJCICPOOKO-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 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 165.22, ALogP 1.6, HBA 3, HBD 0, PSA 22, QED 0.58
Compound (SMILES): CC(C)Sc1cc(N2CCOCC2)nc(-c2ccc(Cl)cc2)n1
InChIKey: UXBMYXQWZYXXCV-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 349.89, ALogP 4.13, HBA 5, HBD 0, PSA 38.25, QED 0.61
Compound (SMILES): Cc1nc(N2CCN(C(=O)C(C)C)CC2)c2c3c(sc2n1)CCCC3
InChIKey: CDFBPUHOZFSRSQ-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 358.51, ALogP 3.18, HBA 5, HBD 0, PSA 49.33, QED 0.83
Compound (SMILES): Cc1cc2[nH]c3c4ccccc4nc(C)c3c2cc1C
InChIKey: DISDWAOVQQELPK-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  23631 nM (pChEMBL 4.626999855041504)
Descriptors: MW 260.34, ALogP 4.79, HBA 1, HBD 1, PSA 28.68, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC3CCN(Cc4ccccc4)C3)cc2)cc1
InChIKey: JXNYAJVYDQKBRV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 463.6, ALogP 3.48, HBA 4, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): O=C(CSc1nc(C2CC2)nc2sc3c(c12)CCCC3)NCc1ccc2c(c1)OCO2
InChIKey: VHYMTONJMUPWNU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using ARLIED-NEpYTAREG substrate
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 453.59, ALogP 4.58, HBA 7, HBD 1, PSA 73.34, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1ncc(Cl)c(Cl)c1=O
InChIKey: MKQLJKURUQXRDP-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6208 nM (pChEMBL 5.210000038146973)
Descriptors: MW 459.36, ALogP 2.67, HBA 6, HBD 1, PSA 101.37, QED 0.74
Compound (SMILES): CCc1nnc(SCc2ccc(OC(C)C)cc2)n1N
InChIKey: CIKXGYIOHPGCIG-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.41, ALogP 2.63, HBA 6, HBD 1, PSA 65.96, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(CCN2CCc3ccccc3C2)cc1
InChIKey: PFWKCRBPHMRNAX-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 390.91, ALogP 5.19, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): COC(=O)c1c(-c2ccccc2)noc1-c1ccccc1
InChIKey: WDAOZAXXZFWIOD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as inhibition of serum TXB2 level after 1 hr by radioimmunoassay
Measurement: IC50 = 17280 nM (pChEMBL 4.760000228881836)
Descriptors: MW 279.3, ALogP 3.8, HBA 4, HBD 0, PSA 52.33, QED 0.68
Compound (SMILES): COc1ccc2sc(-c3ccccc3OC)c(-c3ccc(OCCN4CCCC4)cc3)c2c1
InChIKey: YVHSEHDASOFABT-UHFFFAOYSA-N
Target: Multidrug resistance protein CDR1 (SINGLE PROTEIN), Candida albicans
UniProt: P43071
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr1 with Cherry Pick2 compound set. (Class of assay: confirmatory) 
Measurement: EC50  23560 nM (pChEMBL 4.627999782562256)
Descriptors: MW 459.61, ALogP 6.73, HBA 5, HBD 0, PSA 30.93, QED 0.29
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1
InChIKey: STBLTBXUEVXXQL-DHRITJCHSA-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 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 448.94, ALogP 5.68, HBA 6, HBD 3, PSA 86.61, QED 0.26
Compound (SMILES): Cc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1Cl
InChIKey: JQQBCWYXAFDXIZ-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.74, ALogP 2.74, HBA 4, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): Cc1[nH]c2ccccc2c1C1=CC(=O)C=CC1=O
InChIKey: SYIXSZIGHISTNJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 237.26, ALogP 2.57, HBA 2, HBD 1, PSA 49.93, QED 0.77
Compound (SMILES): N#Cc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: CYMSDDLZUVAQOM-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 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 373.44, ALogP 4.15, HBA 7, HBD 0, PSA 80.53, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3c(-c4ccco4)nc4ccccn34)o2)cc1
InChIKey: YLUGBLWPEQPYRP-OEAKJJBVSA-N
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: PubChem BioAssay. A TR-FRET Counter Screen assay to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  50350 nM (pChEMBL 4.297999858856201)
Descriptors: MW 398.38, ALogP 5.51, HBA 7, HBD 0, PSA 99.08, QED 0.22
Compound (SMILES): Cc1ccccc1NC(=NCCCN1CC1)Nc1ccccc1C
InChIKey: QUDHHWSLEAGDEC-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 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.46, ALogP 3.89, HBA 2, HBD 2, PSA 39.43, QED 0.37
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: FHZZAIRIVDIBAH-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 501.65, ALogP 5.9, HBA 3, HBD 3, PSA 62.39, QED 0.27
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: YHBQHYVJLAAZRN-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 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 393.43, ALogP 4.18, HBA 8, HBD 0, PSA 99.88, QED 0.26
Compound (SMILES): Cc1ccc(NC(=S)NC(NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)c(C)c1
InChIKey: GEVJSBMETISKOB-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2493]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 460.81, ALogP 5.21, HBA 3, HBD 3, PSA 62.39, QED 0.32
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1
InChIKey: FJHHLBXTRXTTFF-ZGPNTQEDSA-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  16360 nM (pChEMBL 4.785999774932861)
Descriptors: MW 636.75, ALogP 4.04, HBA 7, HBD 2, PSA 121.18, QED 0.29
Compound (SMILES): CC(=O)Nc1ccc2sn(-c3ccccc3)c(=O)c2c1
InChIKey: OKDOWSAOKIDKJI-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  23425 nM (pChEMBL 4.630000114440918)
Descriptors: MW 284.34, ALogP 3.01, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): COc1cc(N2C(=O)C=CC2=O)ccc1N1C(=O)C=CC1=O
InChIKey: XNQDMRZDZGPNHW-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 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 298.25, ALogP 0.55, HBA 5, HBD 0, PSA 83.99, QED 0.76
Compound (SMILES): CC(C)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: HATTXEXXJCLNSP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 406.58, ALogP 5.87, HBA 6, HBD 0, PSA 43.6, QED 0.36
Compound (SMILES): CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: ITUWNGFOUGBZAY-MDWZMJQESA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7509 nM (pChEMBL 5.119999885559082)
Descriptors: MW 527.65, ALogP 3.56, HBA 7, HBD 1, PSA 116.1, QED 0.32
Compound (SMILES): Cc1ccc(CN(CCNC(=O)c2ccc(CNS(=O)(=O)c3cccc(C)c3)cc2)C(C)C)cc1
InChIKey: LPXYXONGJPBSHG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 493.67, ALogP 4.42, HBA 4, HBD 2, PSA 78.51, QED 0.41
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCC(C)CC2)c(C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: DXTSJXPAIJCYKQ-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 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 498.69, ALogP 3.92, HBA 5, HBD 0, PSA 64.17, QED 0.58
Compound (SMILES): CC1(C)[C@@H]2C(=O)N(c3ccc(NC(=O)c4ccccn4)cc3Cl)C(=O)[C@@H]21
InChIKey: CEQFGBDWPIJQAJ-GASCZTMLSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulator activity at rat mGlu4 receptor by thallium flux assay
Measurement: EC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 369.81, ALogP 3.13, HBA 4, HBD 1, PSA 79.37, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1ccc([N+](=O)[O-])s1
InChIKey: VTTSBANTUKOTNM-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 = 7971 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.37, ALogP 2.75, HBA 6, HBD 1, PSA 84.71, QED 0.69
Compound (SMILES): Cc1ccccc1C(=O)NCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: AQTOEFKBMJNVRD-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to His6/FLAG-tagged TEV fused ATAD2 bromodomain (950 to 1148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells by surface plasmon resonance
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 443.57, ALogP 3.24, HBA 4, HBD 2, PSA 95.58, QED 0.72
Compound (SMILES): CCCCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: YZUXHOREZMQYCG-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 521.73, ALogP 5.15, HBA 4, HBD 2, PSA 78.51, QED 0.31
Compound (SMILES): Cc1ccc(SC2=C(N(C)C)C(=O)c3ccccc3C2=O)cc1
InChIKey: QOHQFFNJYZABNV-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) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 323.42, ALogP 3.94, HBA 4, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccc(F)cc1
InChIKey: FDTNOJJVSFIKKK-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 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 302.33, ALogP 2.84, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)N1CCC(n2nc(-c3ccccc3)oc2=O)CC1
InChIKey: YISNSDXPXOUONZ-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 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 407.43, ALogP 2.64, HBA 7, HBD 0, PSA 86.8, QED 0.66
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCC(C)C)=N[C@H]1c1cccc(C(F)(F)F)c1
InChIKey: DGLPNOOSWZMZEH-QFIPXVFZSA-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 459.51, ALogP 5.31, HBA 5, HBD 1, PSA 53.93, QED 0.6
Compound (SMILES): CN(C)c1ccc(C=c2c3cc(O)ccc3n3c2cc(-c2ccccc2)[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: FCWQEEIPUGZKHR-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 394.5, ALogP 3.9, HBA 3, HBD 1, PSA 31.76, QED 0.47
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cc2c(s1)CCCC2
InChIKey: PODUXAQFLMUPKS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 475.64, ALogP 3.5, HBA 6, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): CCOC(=O)CCc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: XKPGTXPAAQXOAG-CSKARUKUSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 28405 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.35, ALogP 3.34, HBA 6, HBD 1, PSA 111.68, QED 0.34
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCC2)CC1
InChIKey: DVXLIZQMENMCFX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 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 496.68, ALogP 3.73, HBA 5, HBD 0, PSA 64.17, QED 0.63