lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=S)NCc2ccc(O)cc2)ccc1O
InChIKey: PVUCDJGDMYKQAV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 289.36, ALogP 2.57, HBA 4, HBD 3, PSA 61.72, QED 0.76
Compound (SMILES): CCCC/C=C1/CCC(CN(C)C)C1=O.Cl
InChIKey: VXXNBWRDPYVVQC-AJULUCINSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 209.33, ALogP 2.64, HBA 2, HBD 0, PSA 20.31, QED 0.51
Compound (SMILES): Cc1cc(O)nc(NN=Cc2cc(Br)ccc2O)n1
InChIKey: FUEYAMPVHZVECP-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 3918 nM (pChEMBL 5.409999847412109)
Descriptors: MW 323.15, ALogP 2.4, HBA 6, HBD 3, PSA 90.63, QED 0.6
Compound (SMILES): CC[C@@H](O)C[C@H]1CCC[C@@]2(C[C@@H]3OC(=O)/C=C/[C@@](C)(O)[C@@H](O)[C@H](C)[C@@H](O)[C@H](OC4CCC(N(C)C)C(C)O4)[C@@H](O)[C@](C)(O)CCCCC/C=C/[C@@H]4CC(C)(C)O[C@@]4(O)C[C@H](O2)[C@H]3C)O1
InChIKey: XGECDDPXIKFBTE-ZVNFYDRVSA-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 < 9.77 nM (pChEMBL 8.010000228881836)
Descriptors: MW 912.21, ALogP 4.78, HBA 15, HBD 7, PSA 217.3, QED 0.14
Compound (SMILES): CCc1cccc(C)c1NC(=O)CSc1nc2c(C)ccc(C)c2cc1C#N
InChIKey: JKCMFDJAOHQAOB-UHFFFAOYSA-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 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 389.52, ALogP 5.32, HBA 4, HBD 1, PSA 65.78, QED 0.6
Compound (SMILES): COC(=O)c1ccccc1/N=C1\C=C(NS(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIKey: RYRJMJWTFAZUTK-FCDQGJHFSA-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 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 452.51, ALogP 3.82, HBA 7, HBD 1, PSA 101.9, QED 0.59
Compound (SMILES): CCCOc1ccc(-c2nc(OC(C)C)c3ccccc3n2)cc1
InChIKey: RRSRALWVEQKRTC-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Dose responses of compound inhibitions on streptokinase expression and effects on viability in Group A streptococci Measured in Microorganism System Using Plate Reader - 2014-03_Inhibitor_Dose_DryPowder_Viability_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1677]
Measurement: AC50 = 37459 nM (pChEMBL 4.429999828338623)
Descriptors: MW 322.41, ALogP 4.87, HBA 4, HBD 0, PSA 44.24, QED 0.65
Compound (SMILES): Cc1cccc(-c2nc3c(c(SCC(=O)c4ccc(O)c(O)c4)n2)CCCC3)c1
InChIKey: FUMGDMGBZJMRHU-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 78500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 406.51, ALogP 4.72, HBA 6, HBD 2, PSA 83.31, QED 0.28
Compound (SMILES): Cc1ccccc1NC(=O)CSC(=O)c1ccccc1
InChIKey: UJQCBPVVHUVHHN-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 285.37, ALogP 3.51, HBA 3, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=S(=O)(NCCCSc1ccccc1)c1ccccc1F
InChIKey: WUWFKHQJZCCXCL-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 325.43, ALogP 3.29, HBA 3, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): CCCCCCCCCCCCCCCC[N+](C)(C)CCl.[Cl-]
InChIKey: MHHYEFPLIFHKPQ-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 = 4296 nM (pChEMBL 5.369999885559082)
Descriptors: MW 319, ALogP 6.74, HBA 0, HBD 0, PSA 0, QED 0.13
Compound (SMILES): CN(C)c1ccc(/C=C2/C[N+](C)(C)C/C(=C/c3ccc(N(C)C)cc3)C2=O)cc1.[I-]
InChIKey: JVOYGKMQZMEFBW-LBQDPBSMSA-M
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 390.55, ALogP 3.94, HBA 3, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): COc1cc2cc(C(=O)N3CC(COS(C)(=O)=O)c4ccc(O)cc43)[nH]c2c(OC)c1OC
InChIKey: SXQWVORVQPQIJG-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 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 476.51, ALogP 2.62, HBA 8, HBD 2, PSA 127.39, QED 0.5
Compound (SMILES): Cc1cc(C)c(CN2CCN(C(=O)Cn3cnc4c(NCc5ccccc5)ncnc43)CC2)c(C)c1
InChIKey: PBJHRNPBEIJPHJ-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 = 2705 nM (pChEMBL 5.570000171661377)
Descriptors: MW 483.62, ALogP 3.71, HBA 7, HBD 1, PSA 79.18, QED 0.43
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCN(c2ccccc2)CC1
InChIKey: KMARMZLDSPVBTN-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 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 444.54, ALogP 1.98, HBA 7, HBD 1, PSA 74.88, QED 0.44
Compound (SMILES): COc1cc(NCCCCCCN)c2ncccc2c1OC
InChIKey: DWYYPHBWAAFIRH-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 in a Caspase-3 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50  4230 nM (pChEMBL 5.374000072479248)
Descriptors: MW 303.41, ALogP 3.18, HBA 5, HBD 2, PSA 69.4, QED 0.7
Compound (SMILES): Cc1c(Cl)cccc1-n1sc2cc(F)ccc2c1=O
InChIKey: YQNRPZIKWBYEHO-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 = 8740 nM (pChEMBL 5.059999942779541)
Descriptors: MW 293.75, ALogP 4.15, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): CCOC(=O)CC(NC(=O)c1cccs1)c1ccc(OCC)cc1
InChIKey: IEBXKEDGWITIEM-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.44, ALogP 3.57, HBA 5, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3c(c2=O)SCC3)cc1
InChIKey: OWDPWYIEQMRRIP-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 497.6, ALogP 3.78, HBA 9, HBD 1, PSA 91.68, QED 0.39
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2cccc(OCc3ccc(F)cc3)c2)SC1=S
InChIKey: ICGJMQLTLREJES-BOPFTXTBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based assay provider high throughput dose response assay for partial agonists of the peroxisome proliferator-activated receptor gamma (PPARg). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1808, AID504735]
Measurement: EC50  3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 417.48, ALogP 4.08, HBA 5, HBD 1, PSA 66.84, QED 0.54
Compound (SMILES): COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](COC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIKey: UIDGLYUNOUKLBM-PRGLGRKWSA-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  7960 nM (pChEMBL 5.098999977111816)
Descriptors: MW 624.55, ALogP -1.38, HBA 16, HBD 9, PSA 258.43, QED 0.15
Compound (SMILES): O=[N+]([O-])c1ccc([S+]([O-])Cc2ccccc2)c([N+](=O)[O-])c1
InChIKey: LKWVQGBAQZESOK-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 5121 nM (pChEMBL 5.289999961853027)
Descriptors: MW 306.3, ALogP 2.81, HBA 5, HBD 0, PSA 109.34, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)CSCc3ccccc3)cc2)cc1
InChIKey: IURIYGYZZMSJTF-CVKSISIWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 447.56, ALogP 4.4, HBA 5, HBD 2, PSA 79.79, QED 0.36
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: QASBYVOQTJTHER-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 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 406.47, ALogP 4.06, HBA 8, HBD 0, PSA 83.04, QED 0.34
Compound (SMILES): O=C(c1ccc(Br)cc1)c1coc2ccc(O)cc12
InChIKey: ASNZTVAKQDBAGG-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 317.14, ALogP 4.13, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): Nc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ZUKYYBKVTWCOCF-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 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1852, AID2335, AID2337, AID2483]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.21, ALogP 3.16, HBA 5, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): CCC(C)N1C(=O)C2C(C(=O)Nc3cccc(OC)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1C
InChIKey: VGVBIXXFDSOSQR-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 495.62, ALogP 3.28, HBA 5, HBD 2, PSA 96.97, QED 0.57
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1Cl
InChIKey: FCROWDAKNKFHDO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 433.39, ALogP 6.05, HBA 6, HBD 0, PSA 43.6, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)N4CCN(c5c(Cl)cncc5Cl)CC4)c2C3=O)cc1OC
InChIKey: GTEHDFYFQLMNHH-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 638.53, ALogP 5.41, HBA 8, HBD 0, PSA 106.11, QED 0.25
Compound (SMILES): Cc1ccccc1S(=O)(=O)n1c(N)nc2ccccc21
InChIKey: HCRJQMZWSFKNPD-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2334, AID2335, AID2475]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 287.34, ALogP 2.16, HBA 5, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): COc1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: OTXSJKFJDSAKGO-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of human purified phosphomannose isomerase
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 257.31, ALogP 3.06, HBA 4, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cc(Br)cnc43)CC2)cc1
InChIKey: WOTJDNIZCHQGLT-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 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 553.46, ALogP 2.75, HBA 8, HBD 1, PSA 84.11, QED 0.34
Compound (SMILES): CC1=CC(O)C(O)C2(C)C1CC1OC(=O)CC3C(C)C(O)C(=O)C2C13CO
InChIKey: NICGZSVOGGAMTD-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  4959 nM (pChEMBL 5.304999828338623)
Descriptors: MW 380.44, ALogP -0.2, HBA 7, HBD 4, PSA 124.29, QED 0.37
Compound (SMILES): Clc1nss/c1=N\c1nccs1
InChIKey: DCKNBMWQMQGGHB-YWEYNIOJSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 235.75, ALogP 2.55, HBA 6, HBD 0, PSA 38.14, QED 0.71
Compound (SMILES): CCOc1ccc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)cc1
InChIKey: APHHLFBFWVOJET-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.44, ALogP 4.22, HBA 4, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1cc(Cl)cc(Cl)c1
InChIKey: AYICMXMKRHOVKC-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.17, ALogP 4.5, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CC1Cc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2N1C(=O)C1CC1
InChIKey: KOVRJJLJYOUINC-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 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 425.55, ALogP 2.89, HBA 4, HBD 0, PSA 60.93, QED 0.76
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C
InChIKey: KQJSQWZMSAGSHN-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 21433 nM (pChEMBL 4.670000076293945)
Descriptors: MW 450.62, ALogP 6.7, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(Cl)c2nonc12
InChIKey: DVUUFKVQAGWFAF-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 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 475.75, ALogP 3.99, HBA 6, HBD 2, PSA 105.32, QED 0.55
Compound (SMILES): CN(C)/C=N/c1c(Br)cc(Br)c2nonc12
InChIKey: ZTXGNJINSKGESD-UUILKARUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348, ALogP 2.97, HBA 4, HBD 0, PSA 54.52, QED 0.62
Compound (SMILES): O=C(CN1C(=O)C2(OCCO2)c2cc(Br)ccc21)NO
InChIKey: DDNUPCQCTVYXNK-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsome aminopeptidase using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 343.13, ALogP 0.5, HBA 5, HBD 2, PSA 88.1, QED 0.6
Compound (SMILES): Cc1ccc(-n2ncc(Cl)c(Oc3ccccc3)c2=O)cc1
InChIKey: MNUUQMMVABGDGH-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.76, ALogP 3.99, HBA 4, HBD 0, PSA 44.12, QED 0.73
Compound (SMILES): O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1nccs1
InChIKey: QMEJEWNKCUSGFW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.46, ALogP 2.29, HBA 5, HBD 1, PSA 48.47, QED 0.88
Compound (SMILES): Clc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UKVZDQXUGYXTLF-FLIBITNWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.17, ALogP 3.74, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): O=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1
InChIKey: OLJAYCFINQIWAW-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 459.59, ALogP 3.06, HBA 7, HBD 0, PSA 71.85, QED 0.6
Compound (SMILES): CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1cccnc1)C2=O
InChIKey: UKJDFLKTWNUVIG-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 313.44, ALogP 2.58, HBA 4, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): Cc1nc2c(=O)[nH]c(=S)[nH]c2nc1O
InChIKey: JZIIMNMIDVPMED-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 210.22, ALogP 0.39, HBA 5, HBD 3, PSA 94.66, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIKey: LFLAMOGMIYXBDS-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.6, ALogP 3.13, HBA 5, HBD 1, PSA 78.95, QED 0.54
Compound (SMILES): c1ccc(-c2cc(NCCN3CCCCC3)c3ccccc3n2)cc1
InChIKey: SGXGHCIPPADGCD-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 331.46, ALogP 4.8, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1Cl)S2
InChIKey: NUCLMBZORIKRLO-FYJGNVAPSA-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 441.98, ALogP 4.64, HBA 4, HBD 2, PSA 61.44, QED 0.66
Compound (SMILES): O=c1c2c(OCC(F)(F)F)cc([N+](=O)[O-])cc2sn1-c1ccc(F)cc1
InChIKey: NASVRHSQKZVPSG-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 388.3, ALogP 4.04, HBA 6, HBD 0, PSA 74.37, QED 0.38
Compound (SMILES): c1nc2nc[nH]c(SSc3[nH]cnc4ncnc3-4)c-2n1
InChIKey: ULNKLXSTZWVSJH-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 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 302.35, ALogP 1.72, HBA 8, HBD 2, PSA 108.92, QED 0.43
Compound (SMILES): CCOc1ccccc1CNC(=O)CCNS(=O)(=O)c1ccc2nc(O)oc2c1
InChIKey: RNYQKAKPXGJWAW-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.46, ALogP 1.92, HBA 7, HBD 3, PSA 130.76, QED 0.48
Compound (SMILES): Cc1cc(Cl)ccc1OCCCC(=O)N1CCN(C)CC1
InChIKey: ODQDIFCIBWZDMI-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 310.83, ALogP 2.58, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): Oc1nc(N2CCOCC2)cc2ccccc12
InChIKey: ZNPFINJPPZRGJT-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 < 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 230.27, ALogP 1.78, HBA 4, HBD 1, PSA 45.59, QED 0.81
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(C(F)(F)F)cc1
InChIKey: YBISEFJDLUIDLR-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 295.29, ALogP 4.07, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN3CCN(c4ccccc4)CC3)cc2)cc1
InChIKey: NYZNRIUQDUFAGX-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 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 506.67, ALogP 3.42, HBA 5, HBD 2, PSA 81.75, QED 0.41
Compound (SMILES): COc1ccc2sc(-c3ccccc3OC)c(-c3ccc(OCCN(C)C)cc3)c2c1
InChIKey: OHUYUZQKKZNYPY-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  20130 nM (pChEMBL 4.696000099182129)
Descriptors: MW 433.57, ALogP 6.19, HBA 5, HBD 0, PSA 30.93, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(OC(F)F)cc1
InChIKey: WPWVKRXNRXHFQK-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 442.44, ALogP 2.57, HBA 6, HBD 1, PSA 94.17, QED 0.71
Compound (SMILES): N#C/C(=C\c1ccc(N(CCBr)CCBr)cc1)C(N)=O
InChIKey: IWRUKTCHUSSIEY-FMIVXFBMSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 401.1, ALogP 2.68, HBA 3, HBD 1, PSA 70.12, QED 0.43
Compound (SMILES): CNC(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: IIVQHODXXDRAKM-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 334.34, ALogP 3.9, HBA 5, HBD 2, PSA 93.19, QED 0.59
Compound (SMILES): CN(C)c1ccc2nc3ccc(=O)cc-3sc2c1
InChIKey: ALJHHTHBYJROOG-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 256.33, ALogP 2.83, HBA 4, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIKey: GKNXJUJJBXPUBJ-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 452.92, ALogP 2.46, HBA 6, HBD 0, PSA 104.07, QED 0.51
Compound (SMILES): O=C(OC(c1ccccc1)c1nccc2ccccc12)c1ccccc1
InChIKey: OBNCXZIUMMLFJY-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 660.61 nM (pChEMBL 6.179999828338623)
Descriptors: MW 339.39, ALogP 5.18, HBA 3, HBD 0, PSA 39.19, QED 0.48
Compound (SMILES): CC(C)OC(=O)c1ccc(NCc2cc(O)ccc2O)cc1Cl
InChIKey: KYIFXDFKSZAPFG-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 6739 nM (pChEMBL 5.170000076293945)
Descriptors: MW 335.79, ALogP 3.93, HBA 5, HBD 3, PSA 78.79, QED 0.57
Compound (SMILES): CN(C)C(CNC(=O)CSC(=S)N1CCCC1)c1ccccc1
InChIKey: KOQGZSBWRDOVNG-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 = 17060 nM (pChEMBL 4.769999980926514)
Descriptors: MW 351.54, ALogP 2.52, HBA 4, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: IWNUVVDFGSDHGN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.48, ALogP 3.08, HBA 5, HBD 0, PSA 59.38, QED 0.7
Compound (SMILES): C(=C/c1nc(-c2ccncc2)no1)\c1ccccc1
InChIKey: PYRALABKBZRNQQ-VOTSOKGWSA-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 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 249.27, ALogP 3.3, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(O)c3c(C)cc(C)nc3n2)cc1
InChIKey: VZBHHDDRTQRPAA-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  35864 nM (pChEMBL 4.445000171661377)
Descriptors: MW 370.43, ALogP 3.09, HBA 7, HBD 2, PSA 97.23, QED 0.53
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: LAMPPZAYRXOJOM-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 426.44, ALogP 5.4, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): COc1cc(C(=S)NCc2ccc(O)cc2)ccc1O
InChIKey: PVUCDJGDMYKQAV-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.36, ALogP 2.57, HBA 4, HBD 3, PSA 61.72, QED 0.76
Compound (SMILES): Cc1cc(O)nc(NN=Cc2cc(Br)ccc2O)n1
InChIKey: FUEYAMPVHZVECP-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 3357 nM (pChEMBL 5.46999979019165)
Descriptors: MW 323.15, ALogP 2.4, HBA 6, HBD 3, PSA 90.63, QED 0.6
Compound (SMILES): CC[C@@H](O)C[C@H]1CCC[C@@]2(C[C@@H]3OC(=O)/C=C/[C@@](C)(O)[C@@H](O)[C@H](C)[C@@H](O)[C@H](OC4CCC(N(C)C)C(C)O4)[C@@H](O)[C@](C)(O)CCCCC/C=C/[C@@H]4CC(C)(C)O[C@@]4(O)C[C@H](O2)[C@H]3C)O1
InChIKey: XGECDDPXIKFBTE-ZVNFYDRVSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): 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 = 36981 nM (pChEMBL 4.429999828338623)
Descriptors: MW 912.21, ALogP 4.78, HBA 15, HBD 7, PSA 217.3, QED 0.14
Compound (SMILES): CCc1cccc(C)c1NC(=O)CSc1nc2c(C)ccc(C)c2cc1C#N
InChIKey: JKCMFDJAOHQAOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.52, ALogP 5.32, HBA 4, HBD 1, PSA 65.78, QED 0.6
Compound (SMILES): COC(=O)c1ccccc1/N=C1\C=C(NS(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIKey: RYRJMJWTFAZUTK-FCDQGJHFSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 452.51, ALogP 3.82, HBA 7, HBD 1, PSA 101.9, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCCC[N+](C)(C)CCl.[Cl-]
InChIKey: MHHYEFPLIFHKPQ-UHFFFAOYSA-M
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 319, ALogP 6.74, HBA 0, HBD 0, PSA 0, QED 0.13
Compound (SMILES): CN(C)c1ccc(/C=C2/C[N+](C)(C)C/C(=C/c3ccc(N(C)C)cc3)C2=O)cc1.[I-]
InChIKey: JVOYGKMQZMEFBW-LBQDPBSMSA-M
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 = 11910 nM (pChEMBL 4.920000076293945)
Descriptors: MW 390.55, ALogP 3.94, HBA 3, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): COc1cc2cc(C(=O)N3CC(COS(C)(=O)=O)c4ccc(O)cc43)[nH]c2c(OC)c1OC
InChIKey: SXQWVORVQPQIJG-UHFFFAOYSA-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  17970 nM (pChEMBL 4.744999885559082)
Descriptors: MW 476.51, ALogP 2.62, HBA 8, HBD 2, PSA 127.39, QED 0.5
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCN(c2ccccc2)CC1
InChIKey: KMARMZLDSPVBTN-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 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.54, ALogP 1.98, HBA 7, HBD 1, PSA 74.88, QED 0.44
Compound (SMILES): COc1cc(NCCCCCCN)c2ncccc2c1OC
InChIKey: DWYYPHBWAAFIRH-UHFFFAOYSA-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  2530 nM (pChEMBL 5.5970001220703125)
Descriptors: MW 303.41, ALogP 3.18, HBA 5, HBD 2, PSA 69.4, QED 0.7
Compound (SMILES): CCOC(=O)CC(NC(=O)c1cccs1)c1ccc(OCC)cc1
InChIKey: IEBXKEDGWITIEM-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.44, ALogP 3.57, HBA 5, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc([S+]([O-])Cc2ccccc2)c([N+](=O)[O-])c1
InChIKey: LKWVQGBAQZESOK-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 = 2549 nM (pChEMBL 5.590000152587891)
Descriptors: MW 306.3, ALogP 2.81, HBA 5, HBD 0, PSA 109.34, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)CSCc3ccccc3)cc2)cc1
InChIKey: IURIYGYZZMSJTF-CVKSISIWSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.56, ALogP 4.4, HBA 5, HBD 2, PSA 79.79, QED 0.36
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: QASBYVOQTJTHER-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 406.47, ALogP 4.06, HBA 8, HBD 0, PSA 83.04, QED 0.34
Compound (SMILES): O=C(c1ccc(Br)cc1)c1coc2ccc(O)cc12
InChIKey: ASNZTVAKQDBAGG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67522 nM (pChEMBL 4.171000003814697)
Descriptors: MW 317.14, ALogP 4.13, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): CCC(C)N1C(=O)C2C(C(=O)Nc3cccc(OC)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1C
InChIKey: VGVBIXXFDSOSQR-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 495.62, ALogP 3.28, HBA 5, HBD 2, PSA 96.97, QED 0.57
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1Cl
InChIKey: FCROWDAKNKFHDO-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID449737]
Measurement: EC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 433.39, ALogP 6.05, HBA 6, HBD 0, PSA 43.6, QED 0.35
Compound (SMILES): COc1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: OTXSJKFJDSAKGO-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: Inhibition of human purified PMM2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.31, ALogP 3.06, HBA 4, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cc(Br)cnc43)CC2)cc1
InChIKey: WOTJDNIZCHQGLT-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 553.46, ALogP 2.75, HBA 8, HBD 1, PSA 84.11, QED 0.34
Compound (SMILES): CC1Cc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2N1C(=O)C1CC1
InChIKey: KOVRJJLJYOUINC-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 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 425.55, ALogP 2.89, HBA 4, HBD 0, PSA 60.93, QED 0.76