lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n(C)c12
InChIKey: INGPLZDGPPEVIG-DQRAZIAOSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.57, ALogP 2.4, HBA 7, HBD 0, PSA 90.2, QED 0.58
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccccc2O)CC1
InChIKey: FOUOFMYAOVNFBC-UHFFFAOYSA-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  70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 383.49, ALogP 4.01, HBA 5, HBD 1, PSA 59, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: RYUIJABLQNRBRV-ZVBGSRNCSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.35, ALogP 2.88, HBA 9, HBD 2, PSA 131.36, QED 0.31
Compound (SMILES): CCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: VOJGPZALZZJTSO-LGUFXXKBSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.43, ALogP 2.38, HBA 7, HBD 0, PSA 105.41, QED 0.49
Compound (SMILES): CC(C)C(N)c1csc(Nc2nncc3ccccc23)n1
InChIKey: GGSBPRXPSOAPKM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67135 nM (pChEMBL 4.172999858856201)
Descriptors: MW 299.4, ALogP 3.49, HBA 6, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): O=C(C[C@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1
InChIKey: OURCUTDTVPFQQW-CXMFYOGJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69499 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 586.7, ALogP 4.85, HBA 5, HBD 3, PSA 104.73, QED 0.25
Compound (SMILES): OC(c1ccccc1)(c1nc(-c2cccc(C(F)(F)F)c2)cs1)C(F)(F)F
InChIKey: RNURDSFRXIOPHF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69493 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 403.35, ALogP 5.63, HBA 3, HBD 1, PSA 33.12, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)CSc2nc(-c3cccs3)nc3ccccc23)no1
InChIKey: VFGXSZFSAGZFAN-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 2151 nM (pChEMBL 5.670000076293945)
Descriptors: MW 382.47, ALogP 4.39, HBA 7, HBD 1, PSA 80.91, QED 0.41
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)Nc1cccc(F)c1
InChIKey: BTPWKORIVWPLDC-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  2300 nM (pChEMBL 5.638000011444092)
Descriptors: MW 397.45, ALogP 2.93, HBA 4, HBD 3, PSA 82.16, QED 0.62
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)C(Cl)(Cl)C(=O)N3)CC1
InChIKey: IJWBZNNZKGKTEK-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  60320 nM (pChEMBL 4.21999979019165)
Descriptors: MW 363.27, ALogP 2.69, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccccc1Br
InChIKey: FPQGRYUENBBEOH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.22, ALogP 2.93, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): CC(C)[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CJDHNZCIAFMMDZ-KHZPMNTOSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 471.61, ALogP 3.42, HBA 5, HBD 2, PSA 77.57, QED 0.58
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XRLRQQPUKRVGDC-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 447.51, ALogP 2.53, HBA 5, HBD 2, PSA 77.57, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NCc3ccccc3F)nc(=O)n1CC2
InChIKey: ZWOVRYLYKDMVFP-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 381.41, ALogP 3.23, HBA 6, HBD 1, PSA 65.38, QED 0.74
Compound (SMILES): c1ccc(C2CN3CCC2CC3)cc1
InChIKey: RAOXQTRNOCTXKZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from chimeric human alpha7-5-HT3A receptor expressed in HEK293 cells after 2 hrs by scintillation counter analysis
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 187.29, ALogP 2.5, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CCc1nc2ccc(C(=O)Nc3ccc4c(c3)OCC(=O)N4)cn2c1N(CC)Cc1cccc(Br)c1
InChIKey: LNOONYYMKWMXCL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69456 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 548.44, ALogP 5.27, HBA 6, HBD 2, PSA 87.97, QED 0.33
Compound (SMILES): COc1ccc(-c2cnc3c(NC(C)=O)cc(-c4cccc(C(=O)NCCN(C)C)c4)cn23)cc1OC
InChIKey: DRPPNCLGZPXCBP-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  15180 nM (pChEMBL 4.818999767303467)
Descriptors: MW 501.59, ALogP 3.94, HBA 7, HBD 2, PSA 97.2, QED 0.36
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1.Cl
InChIKey: PHMKICKVNDSVBP-WJKHLOCDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.49, ALogP 3.83, HBA 8, HBD 3, PSA 103.35, QED 0.31
Compound (SMILES): COc1ccc(OC)c(C=Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: HVSBSYHEGIPGAW-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 = 8192 nM (pChEMBL 5.090000152587891)
Descriptors: MW 285.3, ALogP 3.78, HBA 4, HBD 0, PSA 61.6, QED 0.48
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)cc2)c1C
InChIKey: CSLQIIFDZNJJNW-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  33160 nM (pChEMBL 4.479000091552734)
Descriptors: MW 562.58, ALogP 4.42, HBA 7, HBD 3, PSA 147.47, QED 0.29
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc2ccccc2cc1O
InChIKey: HSZXYYSYEAXVOX-WSDLNYQXSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 343.39, ALogP 4.1, HBA 3, HBD 3, PSA 77.48, QED 0.39
Compound (SMILES): O=C1C=C(N2CC2)c2ccccc2C1=O
InChIKey: KWBYKWLHLZKMKF-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  29730 nM (pChEMBL 4.5269999504089355)
Descriptors: MW 199.21, ALogP 1.11, HBA 3, HBD 0, PSA 37.15, QED 0.5
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)NC(=O)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: AIRCECJEDGYACH-UQKRIMTDSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  434 nM (pChEMBL 6.36299991607666)
Descriptors: MW 430.91, ALogP 3.58, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)n1cnc2ccccc21
InChIKey: MCVDOHRUKGRVJP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 276.29, ALogP 2.41, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): Cc1ccccc1CN1Cc2cnnn2-c2ccccc2C1C#N
InChIKey: DCLTWJBVRRJKNJ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 = 7251 nM (pChEMBL 5.139999866485596)
Descriptors: MW 315.38, ALogP 3.16, HBA 5, HBD 0, PSA 57.74, QED 0.73
Compound (SMILES): CC(=O)N1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])o3)c2C(N)=O)C1
InChIKey: HDIDQPNZSREFLB-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  89340 nM (pChEMBL 4.048999786376953)
Descriptors: MW 378.37, ALogP 1.51, HBA 7, HBD 2, PSA 148.78, QED 0.61
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(N3CCN(C)CC3)cc2)cn2c(-c3cccc(C(C)=O)c3)cnc12
InChIKey: CVRXBWHPGSWVHX-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 467.57, ALogP 4.58, HBA 6, HBD 1, PSA 69.95, QED 0.44
Compound (SMILES): C(=C/c1c[nH]c2ccccc12)\c1ccc2ccccc2n1
InChIKey: XBSNGDJJHAYDLC-ZRDIBKRKSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 expressed in Escherichia coli BL21 (DE3) using DCPIP as substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 270.34, ALogP 4.89, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): O=C(O)C1C2CCC(C2)C1C(=O)NCCc1ccccc1
InChIKey: BGECMOWJZQPCEC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 11049 nM (pChEMBL 4.960000038146973)
Descriptors: MW 287.36, ALogP 2.09, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1sccc1Cl
InChIKey: KUYBRHHKOCWADC-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 294.79, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O
InChIKey: VJARKWPJXPJMID-KERYWQKISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69541 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 610.18, ALogP 5.18, HBA 6, HBD 1, PSA 92.08, QED 0.33
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: ZYVZNDMIFFAVMW-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: PLD1 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 464.52, ALogP 3.28, HBA 4, HBD 2, PSA 64.68, QED 0.61
Compound (SMILES): Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CN2CCOC2=O)n1
InChIKey: HHCUADUIXZSAPP-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  7050 nM (pChEMBL 5.1519999504089355)
Descriptors: MW 390.44, ALogP 2.8, HBA 4, HBD 1, PSA 78.53, QED 0.75
Compound (SMILES): O=C(Nc1ccc2c(c1)CN(C(=O)Nc1ccc(F)cc1)CC2)c1ccccn1
InChIKey: MKMXWNROKJHBJX-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.42, ALogP 4.06, HBA 3, HBD 2, PSA 74.33, QED 0.71
Compound (SMILES): C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](OC(C)=O)CC[C@@](C)(C(=O)OC)[C@H]1C[C@@H]3OC(C)=O
InChIKey: ODLTXJICYGCFNC-GQPSJSHJSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 446.54, ALogP 3.39, HBA 7, HBD 0, PSA 95.97, QED 0.37
Compound (SMILES): Oc1ccc(CN2CCCCC2)nc1O
InChIKey: DFWKEKUAHFGSFZ-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 208.26, ALogP 1.48, HBA 4, HBD 2, PSA 56.59, QED 0.77
Compound (SMILES): CCc1ccc(NC2c3ccccc3C(=O)N2c2ccccc2C)cc1
InChIKey: GKPXWGBNUXKFDI-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 342.44, ALogP 5.33, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CCCCC(=O)NC(c1ccc(OC)cc1)c1ccc2cccnc2c1O
InChIKey: LKSBKMAJHSOYQS-UHFFFAOYSA-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 = 11630 nM (pChEMBL 4.929999828338623)
Descriptors: MW 364.45, ALogP 4.34, HBA 4, HBD 2, PSA 71.45, QED 0.65
Compound (SMILES): CN(C)CCCNc1nc2cc(-c3cccc(Cl)c3)sc2c(=O)n1C
InChIKey: STEQJOWQZYCOJH-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 376.91, ALogP 3.68, HBA 6, HBD 1, PSA 50.16, QED 0.67
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)NCCCN1CCOCC1
InChIKey: KMZOLMVLYMRFLG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 329.4, ALogP 1.5, HBA 4, HBD 2, PSA 74.43, QED 0.48
Compound (SMILES): CCN(CC)CCNc1cccc2sc3ccccc3c(=O)c12
InChIKey: LJDRCIHLYQOFIR-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 326.47, ALogP 4.17, HBA 4, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): Cc1cc(N2CCC(N3CCOCC3)CC2)nc2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VGXCMJTWJLEKSQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4) in TRPC6 expressing cells: MPD Assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256, AID2601]
Measurement: IC50  16900 nM (pChEMBL 4.771999835968018)
Descriptors: MW 311.43, ALogP 2.84, HBA 4, HBD 0, PSA 28.6, QED 0.85
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](C2CCCCC2)C[C@H](OCCCCO)O1
InChIKey: BEMZEVDTRMOAHN-FDDCHVKYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  3138 nM (pChEMBL 5.502999782562256)
Descriptors: MW 427.55, ALogP 3.8, HBA 5, HBD 3, PSA 96.47, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc2c(c1)OCO2
InChIKey: YTIHMGQKGANCNO-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 333.34, ALogP 4.46, HBA 4, HBD 1, PSA 56.79, QED 0.77
Compound (SMILES): C[C@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1cc2ccccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: CCQYTQGLWFYXCT-XFULWGLBSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 451.96, ALogP 3.92, HBA 4, HBD 3, PSA 85.92, QED 0.43
Compound (SMILES): COc1ccc2c(c1)C(NC(C)=O)C(=O)N2Cc1ccccc1
InChIKey: BCHFYZHGLDKKHP-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 310.35, ALogP 2.42, HBA 3, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)c1ccc2ncsc2c1
InChIKey: CLZSXHDMBJMWEW-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 418.96, ALogP 5.35, HBA 7, HBD 1, PSA 67.77, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NC(=O)c3scnc3C)cc2)cc1
InChIKey: WDOPSGKCKOMKIJ-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 367.43, ALogP 3.96, HBA 5, HBD 2, PSA 80.32, QED 0.72
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)C1=Cc1ccccc1O
InChIKey: CAAFDHKQRXOTLT-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  81340 nM (pChEMBL 4.090000152587891)
Descriptors: MW 280.28, ALogP 1.85, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)NC(=O)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WSVTVMGQQMUQSC-RMRYJAPISA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  16 nM (pChEMBL 7.796000003814697)
Descriptors: MW 479.53, ALogP 3.06, HBA 5, HBD 2, PSA 77.57, QED 0.59
Compound (SMILES): Cc1cc(N2CCCCCC2)nc2ccc(F)cc12.O=C(O)C(F)(F)F
InChIKey: CIXXXJGETLFHPM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4): Primary HTS assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: IC50  3990 nM (pChEMBL 5.39900016784668)
Descriptors: MW 258.34, ALogP 4.06, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5ccc(C#N)cc5)c4)cc(OC)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIKey: JCKDFKQHXBPNAJ-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 642.68, ALogP 6.29, HBA 7, HBD 2, PSA 110.59, QED 0.22
Compound (SMILES): CCCCN1C(=O)C(NC(C)=O)c2cc(C)ccc21
InChIKey: SKIIUFCNMXLLSJ-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 260.34, ALogP 2.32, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): O=C(C[C@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1
InChIKey: UFTROPFHHLJMCU-ZQCHGNBFSA-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 665.79, ALogP 4.5, HBA 7, HBD 3, PSA 134.27, QED 0.23
Compound (SMILES): O=S1Oc2ccccc2-c2ccccc21
InChIKey: IYBLGEVIWORXGN-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  75990 nM (pChEMBL 4.11899995803833)
Descriptors: MW 216.26, ALogP 2.77, HBA 2, HBD 0, PSA 26.3, QED 0.68
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cccc(O)c2)n1Cc1ccccc1
InChIKey: VZUZCNNUKKJGQZ-BUHFOSPRSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 354.41, ALogP 4.32, HBA 4, HBD 1, PSA 55.12, QED 0.59
Compound (SMILES): Oc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1
InChIKey: FIURPTDRHKSEQS-XSFVSMFZSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.44, ALogP 1.3, HBA 9, HBD 2, PSA 95.34, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccc(C)cc3)C(=O)c3ccccc32)cc1
InChIKey: XJKZVNSDVBKDDF-YYDJUVGSSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 480.57, ALogP 3.54, HBA 5, HBD 1, PSA 109.74, QED 0.6
Compound (SMILES): CCC(=O)c1ccc(OCC(=O)N(c2ccccc2)c2nc(-c3ccccc3)ns2)cc1
InChIKey: ZIBMXAJWPOVMLW-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 65100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 443.53, ALogP 5.54, HBA 6, HBD 0, PSA 72.39, QED 0.33
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3oc4ccccc4c3C)sc2c1
InChIKey: MAWKXDMZRSILIW-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 364.47, ALogP 5.95, HBA 4, HBD 1, PSA 55.13, QED 0.48
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: IAALATSQSDOOLG-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: PLD1 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  7400 nM (pChEMBL 5.13100004196167)
Descriptors: MW 446.53, ALogP 3.14, HBA 4, HBD 2, PSA 64.68, QED 0.63
Compound (SMILES): NC(Cc1ccc(C(F)(F)F)cc1)c1csc(NC(=O)Nc2ccccc2)n1
InChIKey: ZETDECLQAQAOPV-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  1466 nM (pChEMBL 5.834000110626221)
Descriptors: MW 406.43, ALogP 5.05, HBA 4, HBD 3, PSA 80.04, QED 0.55
Compound (SMILES): CCCN(CCC)Cc1c(C(=O)N/N=C/c2ccoc2)nnn1-c1nonc1N
InChIKey: GRUQXVFDQCBPEG-DJKKODMXSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 beta Activity Measured in Biochemical System Using Microfluidics - 2063-05_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 401.43, ALogP 1.21, HBA 11, HBD 2, PSA 153.49, QED 0.38
Compound (SMILES): O=C(NC(=S)Nc1cccnc1)c1cccc(Cl)c1
InChIKey: QSBXLLVCPDIKIK-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 291.76, ALogP 2.86, HBA 3, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): COC(=O)c1cccc(CC2(C)C(=O)Nc3ccc(OC(F)(F)F)cc32)c1
InChIKey: QOPOLCWFTUZRNH-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 88500 nM (pChEMBL 4.050000190734863)
Descriptors: MW 379.33, ALogP 3.82, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): Cc1ccccc1C(=O)Nc1nnc(CC(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)s1
InChIKey: DCVQTLICMACMOB-MUFRIFMGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 508.61, ALogP 4.79, HBA 7, HBD 2, PSA 101.27, QED 0.23
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])cc1
InChIKey: YPJSGXRVMKFTLU-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  35868 nM (pChEMBL 4.445000171661377)
Descriptors: MW 372.38, ALogP 2.05, HBA 6, HBD 1, PSA 107.77, QED 0.41
Compound (SMILES): O=S1OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIKey: RDYMFSUJUZBWLH-IOPZMNTHSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA rho1 receptor
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.93, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): O=C(O)c1cccc2c1Cc1cc([N+](=O)[O-])ccc1-2
InChIKey: BUGWTWQGSAJEHY-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 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 255.23, ALogP 2.86, HBA 3, HBD 1, PSA 80.44, QED 0.56
Compound (SMILES): c1ccc(-c2cnc(-c3ccccc3)nn2)cc1
InChIKey: LRGATPZENUYRBP-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 78400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 233.27, ALogP 3.21, HBA 3, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): OC[C@@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@H](n2cnc3c(Nc4ccccc4)ncnc32)O1
InChIKey: IEFLUVOSACMMQO-IZZNHLLZSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  7717 nM (pChEMBL 5.11299991607666)
Descriptors: MW 492.58, ALogP 4.63, HBA 8, HBD 2, PSA 88.33, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)N1CCC(C(=O)Nc2nc3c(F)cc(F)cc3s2)CC1
InChIKey: WOSXEYHVLSAJQO-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 381.45, ALogP 3.8, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n(C)c12
InChIKey: INGPLZDGPPEVIG-DQRAZIAOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 461.57, ALogP 2.4, HBA 7, HBD 0, PSA 90.2, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: RYUIJABLQNRBRV-ZVBGSRNCSA-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 375.35, ALogP 2.88, HBA 9, HBD 2, PSA 131.36, QED 0.31
Compound (SMILES): CCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: VOJGPZALZZJTSO-LGUFXXKBSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 398.43, ALogP 2.38, HBA 7, HBD 0, PSA 105.41, QED 0.49
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)Nc1cccc(F)c1
InChIKey: BTPWKORIVWPLDC-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  78 nM (pChEMBL 7.107999801635742)
Descriptors: MW 397.45, ALogP 2.93, HBA 4, HBD 3, PSA 82.16, QED 0.62
Compound (SMILES): CC(C)[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CJDHNZCIAFMMDZ-KHZPMNTOSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  90 nM (pChEMBL 7.046000003814697)
Descriptors: MW 471.61, ALogP 3.42, HBA 5, HBD 2, PSA 77.57, QED 0.58
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XRLRQQPUKRVGDC-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: PLD1 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.51, ALogP 2.53, HBA 5, HBD 2, PSA 77.57, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NCc3ccccc3F)nc(=O)n1CC2
InChIKey: ZWOVRYLYKDMVFP-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 381.41, ALogP 3.23, HBA 6, HBD 1, PSA 65.38, QED 0.74
Compound (SMILES): c1ccc(C2CN3CCC2CC3)cc1
InChIKey: RAOXQTRNOCTXKZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from chimeric human alpha7-5-HT3A receptor expressed in HEK293 cells after 2 hrs by scintillation counter analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 187.29, ALogP 2.5, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): COc1ccc(-c2cnc3c(NC(C)=O)cc(-c4cccc(C(=O)NCCN(C)C)c4)cn23)cc1OC
InChIKey: DRPPNCLGZPXCBP-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 501.59, ALogP 3.94, HBA 7, HBD 2, PSA 97.2, QED 0.36
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1.Cl
InChIKey: PHMKICKVNDSVBP-WJKHLOCDSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 446.49, ALogP 3.83, HBA 8, HBD 3, PSA 103.35, QED 0.31
Compound (SMILES): COc1ccc(OC)c(C=Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: HVSBSYHEGIPGAW-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 = 11461 nM (pChEMBL 4.940000057220459)
Descriptors: MW 285.3, ALogP 3.78, HBA 4, HBD 0, PSA 61.6, QED 0.48
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc2ccccc2cc1O
InChIKey: HSZXYYSYEAXVOX-WSDLNYQXSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 83400 nM (pChEMBL 4.079999923706055)
Descriptors: MW 343.39, ALogP 4.1, HBA 3, HBD 3, PSA 77.48, QED 0.39
Compound (SMILES): O=C1C=C(N2CC2)c2ccccc2C1=O
InChIKey: KWBYKWLHLZKMKF-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 199.21, ALogP 1.11, HBA 3, HBD 0, PSA 37.15, QED 0.5
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)NC(=O)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: AIRCECJEDGYACH-UQKRIMTDSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 430.91, ALogP 3.58, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): CC(=O)N1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])o3)c2C(N)=O)C1
InChIKey: HDIDQPNZSREFLB-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 = 12680 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.37, ALogP 1.51, HBA 7, HBD 2, PSA 148.78, QED 0.61
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(N3CCN(C)CC3)cc2)cn2c(-c3cccc(C(C)=O)c3)cnc12
InChIKey: CVRXBWHPGSWVHX-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  14760 nM (pChEMBL 4.830999851226807)
Descriptors: MW 467.57, ALogP 4.58, HBA 6, HBD 1, PSA 69.95, QED 0.44
Compound (SMILES): O=C(O)C1C2CCC(C2)C1C(=O)NCCc1ccccc1
InChIKey: BGECMOWJZQPCEC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1264 nM (pChEMBL 5.900000095367432)
Descriptors: MW 287.36, ALogP 2.09, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1sccc1Cl
InChIKey: KUYBRHHKOCWADC-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 294.79, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O
InChIKey: VJARKWPJXPJMID-KERYWQKISA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 610.18, ALogP 5.18, HBA 6, HBD 1, PSA 92.08, QED 0.33
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: ZYVZNDMIFFAVMW-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  115 nM (pChEMBL 6.939000129699707)
Descriptors: MW 464.52, ALogP 3.28, HBA 4, HBD 2, PSA 64.68, QED 0.61
Compound (SMILES): Oc1ccc(CN2CCCCC2)nc1O
InChIKey: DFWKEKUAHFGSFZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  3730 nM (pChEMBL 5.427999973297119)
Descriptors: MW 208.26, ALogP 1.48, HBA 4, HBD 2, PSA 56.59, QED 0.77