lovingscience/chembl-v37-raw-activities huggingface dataset:
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 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 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 298.25, ALogP 0.55, HBA 5, HBD 0, PSA 83.99, QED 0.76
Compound (SMILES): Clc1ccc(-c2c[n+](-c3ccc(Cl)cc3)c3n2CCCCC3)cc1.[Br-]
InChIKey: OKOIWBWYLCRPMS-UHFFFAOYSA-M
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 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 358.29, ALogP 5.47, HBA 1, HBD 0, PSA 8.81, QED 0.54
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 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 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 406.58, ALogP 5.87, HBA 6, HBD 0, PSA 43.6, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(NN=Cc2ccc3c(c2)OCO3)nc1
InChIKey: VPFYTRFENPZHFQ-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 286.25, ALogP 2.16, HBA 7, HBD 1, PSA 98.88, QED 0.53
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_Set4. (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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 493.67, ALogP 4.42, HBA 4, HBD 2, PSA 78.51, QED 0.41
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-YUGDCTLVSA-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 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 701.82, ALogP 5.67, HBA 7, HBD 3, PSA 134.27, QED 0.14
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCC(C)CC2)c(C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: DXTSJXPAIJCYKQ-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 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: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Potency at human mGluR4. Modulation of intracellular Ca2+ using Fluo-4, AM, in CHO expressing recombinant receptor (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  472.5 nM (pChEMBL 6.326000213623047)
Descriptors: MW 369.81, ALogP 3.13, HBA 4, HBD 1, PSA 79.37, QED 0.84
Compound (SMILES): COc1ccc(C(CNC(=O)Cc2ccc3ccccc3c2)N(C)C)cc1
InChIKey: XSLCXLFZWSRXND-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  668 nM (pChEMBL 6.175000190734863)
Descriptors: MW 362.47, ALogP 3.81, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(C(C)C(=O)NCCCc4ccccc4)nc(C)c3c2C)cc1
InChIKey: KANSFAOYPRSGAV-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 11691 nM (pChEMBL 4.929999828338623)
Descriptors: MW 443.55, ALogP 3.82, HBA 6, HBD 1, PSA 81.81, QED 0.44
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 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 = 30860 nM (pChEMBL 4.510000228881836)
Descriptors: MW 333.37, ALogP 2.75, HBA 6, HBD 1, PSA 84.71, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-n3sc4ccccc4c3=O)sc2c1
InChIKey: BBFCCMKUYRGWHL-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.46, ALogP 3.07, HBA 7, HBD 0, PSA 69.03, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(c3ccccc3)N(C)C)c2)cc1F
InChIKey: RVPBLHRTQNDJPR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  266.7 nM (pChEMBL 6.573999881744385)
Descriptors: MW 455.56, ALogP 3.97, HBA 4, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)CC(C)C)cc2)cc1
InChIKey: QMKZXESKCHTWDO-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 5. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1778, AID1785]
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 493.67, ALogP 4.36, HBA 4, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CC(C)(C)S(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccccc1
InChIKey: NFSCUWRBWSSYFF-FOWTUZBSSA-N
Target: Acylamino-acid-releasing enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P13798
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID463090, AID463091, AID463124, AID463130, AID463131, AID463132, AID463146, AID463149] Panel member name: APEH Assay Panel member description: Inhibition of N-acylaminoacyl-peptide hydrolase (APEH) (anti-target)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.48, ALogP 2.8, HBA 6, HBD 0, PSA 97, QED 0.76
Compound (SMILES): Cn1c(CCN2CCCC2)nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21
InChIKey: CZAAQUGWDAQLHG-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 68010 nM (pChEMBL 4.170000076293945)
Descriptors: MW 418.95, ALogP 3.67, HBA 5, HBD 1, PSA 67.23, QED 0.66
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2nc(O)oc2c1)NCc1ccc(F)cc1
InChIKey: UCQUZVPOEGBXCV-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP 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_Set4. (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): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)OCO2
InChIKey: YQBGXUBGOZWFDN-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 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 319.7, ALogP 3.02, HBA 4, HBD 2, PSA 84.86, QED 0.91
Compound (SMILES): CNc1c2cccc(C)c2nc2c(C(=O)NCCN(C)C)cccc12.Cl
InChIKey: FYZKJMWKIWOIDW-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 5347 nM (pChEMBL 5.269999980926514)
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: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
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 BD1 (1 to 477 residues)/BD2 Y390A 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 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 521.73, ALogP 5.15, HBA 4, HBD 2, PSA 78.51, QED 0.31
Compound (SMILES): CC1CCc2c(sc(NC(=O)c3ccc(Cl)cc3)c2C(=O)O)C1
InChIKey: IJIVRVVHHDLZKV-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 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 349.84, ALogP 4.48, HBA 3, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): O=C(NNC(=O)C1CC(c2cccnc2)=NO1)Nc1cccc(F)c1
InChIKey: CTAJHYUUWQOTHA-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 343.32, ALogP 1.57, HBA 5, HBD 3, PSA 104.71, QED 0.74
Compound (SMILES): Cc1ccc(SC2=C(N(C)C)C(=O)c3ccccc3C2=O)cc1
InChIKey: QOHQFFNJYZABNV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  8495 nM (pChEMBL 5.071000099182129)
Descriptors: MW 323.42, ALogP 3.94, HBA 4, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): O=C1N[C@@H](Cc2c[nH]c3ccccc23)COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1
InChIKey: SYZKJNCZSVKELC-PYQJOUQSSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  49010 nM (pChEMBL 4.309999942779541)
Descriptors: MW 625.74, ALogP 5.11, HBA 5, HBD 3, PSA 111.73, QED 0.17
Compound (SMILES): Cn1c(=O)c2c(-c3cccc(F)c3)c3c(nc2n(C)c1=O)-c1ccccc1C3O
InChIKey: LAOOHNQKYSQYKU-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 389.39, ALogP 2.5, HBA 6, HBD 1, PSA 77.12, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)c4ccncc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1
InChIKey: QWFSWDLRFATGAF-ASHZAFPQSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  40400 nM (pChEMBL 4.394000053405762)
Descriptors: MW 561.64, ALogP 3.73, HBA 7, HBD 3, PSA 133.33, QED 0.38
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc1c(=O)n(-c3ccccc3)sc21
InChIKey: PMZQAIRCKWPDLO-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.39, ALogP 3.83, HBA 5, HBD 0, PSA 56.14, QED 0.46
Compound (SMILES): COc1cc(C2(c3ccc(O)c(OC)c3)C(=O)Nc3c(C)cc(Br)cc32)ccc1O
InChIKey: RSVKRCYNKVEOOV-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 470.32, ALogP 4.47, HBA 5, HBD 3, PSA 88.02, QED 0.52
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NC4CCCC4)c(=N)n(C4CCCCC4)c3nc12
InChIKey: PMBBLHWSKNDLKJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 469.33 nM (pChEMBL 6.329999923706055)
Descriptors: MW 419.53, ALogP 3.61, HBA 6, HBD 2, PSA 92.25, QED 0.64
Compound (SMILES): CC(=NNC(=S)N1CCC1)c1ccccn1
InChIKey: XDHBUMNIQRLHGO-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 = 1583 nM (pChEMBL 5.800000190734863)
Descriptors: MW 234.33, ALogP 1.39, HBA 3, HBD 1, PSA 40.52, QED 0.48
Compound (SMILES): Cn1nccc1C(=O)N[C@@H]1CCCc2c1cnn2-c1ccccc1F
InChIKey: ZFXSRSREUVYGOD-CQSZACIVSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 339.37, ALogP 2.55, HBA 5, HBD 1, PSA 64.74, QED 0.8
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccc(F)cc1
InChIKey: FDTNOJJVSFIKKK-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 = 14900 nM (pChEMBL 4.829999923706055)
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: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
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: 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 3. (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: 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 = 16879 nM (pChEMBL 4.769999980926514)
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 351.64 nM (pChEMBL 6.449999809265137)
Descriptors: MW 412.43, ALogP 3.81, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: ZDIYRLBWSWKICW-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 370.84, ALogP 4.81, HBA 5, HBD 0, PSA 53.35, QED 0.65
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1
InChIKey: AQZBMQOHLMDUBR-FRVJPPRMSA-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 = 10302 nM (pChEMBL 4.989999771118164)
Descriptors: MW 966.21, ALogP -0.89, HBA 22, HBD 6, PSA 334.08, QED 0.03
Compound (SMILES): CN(C)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23.Cl
InChIKey: NXTYWYBBZCKFPD-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 = 11509 nM (pChEMBL 4.940000057220459)
Descriptors: MW 322.37, ALogP 2.12, HBA 6, HBD 2, PSA 69.87, QED 0.56
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 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 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: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
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: RORA
Measurement: IC50 = 7750 nM (pChEMBL 5.110000133514404)
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 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 = 7943.28 nM (pChEMBL 5.099999904632568)
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 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 475.64, ALogP 3.5, HBA 6, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): O=C(COC(=O)c1ccc(F)c([N+](=O)[O-])c1)NC(=O)NCc1ccccc1
InChIKey: QOLRBCGERSCGQK-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 = 13640 nM (pChEMBL 4.869999885559082)
Descriptors: MW 375.31, ALogP 1.92, HBA 6, HBD 2, PSA 127.64, QED 0.45
Compound (SMILES): COC(=O)c1cnn(-c2ccc(Cl)cc2)c1/C=N/NC(=S)Nc1ccccc1
InChIKey: IOTJXEMRQZVVKK-CIAFOILYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of Selective Antagonists of ERK1/2 Activity in GPR35-Overexpressing U2OS Cells - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 413.89, ALogP 3.63, HBA 6, HBD 2, PSA 80.54, QED 0.29
Compound (SMILES): CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc3c(c1)OCCCO3)C2=O
InChIKey: QEYOBHFSJDVVAX-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  35871 nM (pChEMBL 4.445000171661377)
Descriptors: MW 387.44, ALogP 2.29, HBA 5, HBD 2, PSA 96.97, QED 0.78
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_Set3. (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: 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 = 600 nM (pChEMBL 6.21999979019165)
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), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
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: 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 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: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 577.44, ALogP 3.58, HBA 9, HBD 1, PSA 116.42, QED 0.41
Compound (SMILES): O=C1CSC(=S)N1N=Cc1ccc(Cl)s1
InChIKey: QUKKUCBDZCSTAS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.8, ALogP 2.6, HBA 5, HBD 0, PSA 32.67, QED 0.61
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: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54687 nM (pChEMBL 4.26200008392334)
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: 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 = 2721 nM (pChEMBL 5.570000171661377)
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 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 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.34, ALogP 2.7, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): Cc1nc(SCc2nc3cc(Cl)c(F)cc3[nH]2)c2oc3ccccc3c2n1.O=C(O)C(F)(F)F
InChIKey: DXRWFJPMOVCAIC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.85, ALogP 5.65, HBA 5, HBD 1, PSA 67.6, QED 0.31
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2sc(Nc3ccccc3)nc2Cl)c1
InChIKey: MCHMETIOXGKJJS-WYMPLXKRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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: 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 362.46, ALogP 4.58, HBA 6, HBD 0, PSA 56.74, QED 0.47
Compound (SMILES): COc1ccc(C(CNC(=O)c2cncc(Br)c2)N(C)C)cc1
InChIKey: OKLINPZPAOUHLX-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 = 18532 nM (pChEMBL 4.730000019073486)
Descriptors: MW 378.27, ALogP 2.89, HBA 4, HBD 1, PSA 54.46, QED 0.84
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: 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 = 399 nM (pChEMBL 6.400000095367432)
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 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 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 165.22, ALogP 1.6, HBA 3, HBD 0, PSA 22, QED 0.58
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1
InChIKey: NIDYFFLIUKGTSK-CKIYRECASA-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 = 3128 nM (pChEMBL 5.5)
Descriptors: MW 909.16, ALogP -0.31, HBA 21, HBD 5, PSA 290.99, QED 0.04
Compound (SMILES): CCC(=O)N1CCn2c1nc1ccccc12
InChIKey: LXBQQTYUJSCMQJ-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 215.26, ALogP 1.79, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): CC(C)Sc1cc(N2CCOCC2)nc(-c2ccc(Cl)cc2)n1
InChIKey: UXBMYXQWZYXXCV-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 349.89, ALogP 4.13, HBA 5, HBD 0, PSA 38.25, QED 0.61
Compound (SMILES): Cc1cc(=O)oc2c(C)c(OCC(=O)NC3CC(C)(C)NC(C)(C)C3)ccc12
InChIKey: GWZXWMVTVHZUSE-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  35869 nM (pChEMBL 4.445000171661377)
Descriptors: MW 386.49, ALogP 3.21, HBA 5, HBD 2, PSA 80.57, QED 0.79
Compound (SMILES): CC(C)c1ccc(-n2ncc(Cl)c(Oc3ccc(CO)cc3)c2=O)cc1
InChIKey: BRSNXYWTPOJCCY-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 370.84, ALogP 4.29, HBA 5, HBD 1, PSA 64.35, QED 0.73
Compound (SMILES): Cc1nc(N2CCN(C(=O)C(C)C)CC2)c2c3c(sc2n1)CCCC3
InChIKey: CDFBPUHOZFSRSQ-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 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: 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  38890 nM (pChEMBL 4.409999847412109)
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: 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 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: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2682, AID435027, AID449727, AID488884]
Measurement: IC50 = 8501 nM (pChEMBL 5.070000171661377)
Descriptors: MW 453.59, ALogP 4.58, HBA 7, HBD 1, PSA 73.34, QED 0.43
Compound (SMILES): CN(C)c1cc2c3ccccc3n(C)c2cc1N
InChIKey: JVOIKDBIBDCMSA-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 239.32, ALogP 2.98, HBA 3, HBD 1, PSA 34.19, QED 0.66
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_Set3. (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 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 = 10000 nM (pChEMBL 5)
Descriptors: MW 292.41, ALogP 2.63, HBA 6, HBD 1, PSA 65.96, QED 0.65
Compound (SMILES): Br.Cc1ccnc(Nc2nc(-c3sc(C)nc3C)cs2)c1
InChIKey: DHUPIVWQUGOQPO-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 12648 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.43, ALogP 4.33, HBA 6, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(CCN2CCc3ccccc3C2)cc1
InChIKey: PFWKCRBPHMRNAX-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 390.91, ALogP 5.19, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Br-]
InChIKey: HVWZDJSNXREVCK-UHFFFAOYSA-M
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 = 3434 nM (pChEMBL 5.460000038146973)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): COC(=O)c1c(-c2ccccc2)noc1-c1ccccc1
InChIKey: WDAOZAXXZFWIOD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as inhibition of LPS-induced plasma PGE2 level by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Benomyl/methotrexate resistance protein (SINGLE PROTEIN), Candida albicans
UniProt: P28873
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Mdr1 with Cherry Pick2 compound set. (Class of assay: confirmatory) 
Measurement: EC50  50220 nM (pChEMBL 4.298999786376953)
Descriptors: MW 459.61, ALogP 6.73, HBA 5, HBD 0, PSA 30.93, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIKey: QRSYCQCXMPCSCK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.46, ALogP 3.42, HBA 3, HBD 1, PSA 66.48, QED 0.91
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 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.94, ALogP 5.68, HBA 6, HBD 3, PSA 86.61, QED 0.26
Compound (SMILES): O=C(COC(=O)c1ccc2ncsc2c1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: MEQRJRXVWHIQOK-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of recombinant full length human TrkB transfected in CHO cells assessed as inhibition of NGF-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.35, ALogP 3.99, HBA 6, HBD 1, PSA 77.52, QED 0.66
Compound (SMILES): Cc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1Cl
InChIKey: JQQBCWYXAFDXIZ-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 = 7943.28 nM (pChEMBL 5.099999904632568)
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: 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  17730 nM (pChEMBL 4.750999927520752)
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: 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 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 373.44, ALogP 4.15, HBA 7, HBD 0, PSA 80.53, QED 0.47
Compound (SMILES): COc1ccc(Oc2c(C#N)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: XVHKCRXQKJGFGB-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 361.4, ALogP 4.03, HBA 6, HBD 0, PSA 77.14, QED 0.69