lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)NC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCC2)c1=N
InChIKey: LCXWTFPJLNYDHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 365.44, ALogP 2.38, HBA 6, HBD 2, PSA 92.25, QED 0.7
Compound (SMILES): O=C1CCC[C@@H]2[C@@H](Cc3ccccc3)[C@H](N3CCN(c4ccccc4)CC3)C[C@@H]3CCN1[C@@H]32
InChIKey: ZHTJQGAUYGRBGT-CGQQKGGWSA-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 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 443.64, ALogP 4.46, HBA 3, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(c2cc(O)nnc2-c2ccccc2)CC1
InChIKey: AVLHVBIGPHXKLW-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 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 394.86, ALogP 3.47, HBA 5, HBD 1, PSA 69.56, QED 0.74
Compound (SMILES): NC(=S)NN=C1Cc2cccc3cccc1c23
InChIKey: QAETZHRJCLMRLK-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  4940 nM (pChEMBL 5.306000232696533)
Descriptors: MW 241.32, ALogP 1.93, HBA 2, HBD 2, PSA 50.41, QED 0.59
Compound (SMILES): C=C1CC(COc2ccc3c(C)c(Cl)c(=O)oc3c2)(c2ccccc2)OC1=O
InChIKey: YWRGWWAGFKXEDU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  10500 nM (pChEMBL 4.979000091552734)
Descriptors: MW 396.83, ALogP 4.53, HBA 5, HBD 0, PSA 65.74, QED 0.37
Compound (SMILES): Cc1cc(N(CCCl)CCCl)ccc1C=Cc1ccncn1
InChIKey: IJEHJXXZWJAKAU-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 336.27, ALogP 4.24, HBA 3, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): CC1CC(C)CN(CCCNC(=O)Cn2cccc2C(=O)c2ccccc2)C1
InChIKey: KRWXHALHJFQRKO-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1188 nM (pChEMBL 5.925000190734863)
Descriptors: MW 381.52, ALogP 3.2, HBA 4, HBD 1, PSA 54.34, QED 0.56
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2c(C)nc(O)nc2O)cc1
InChIKey: LCWTZJFGHYVVEZ-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.35, ALogP 1.03, HBA 7, HBD 2, PSA 112.85, QED 0.86
Compound (SMILES): O=C(NC1CCC2CN(CC3CCCC3)CC21)c1cc(Cl)cc(Cl)c1
InChIKey: HIKZIXQNTWPXDY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib3). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493021, AID493022, AID493023, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  6400 nM (pChEMBL 5.193999767303467)
Descriptors: MW 381.35, ALogP 4.62, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)C(C)C)c1
InChIKey: IGBQCXWMBXWLBG-NRFANRHFSA-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  5722 nM (pChEMBL 5.242000102996826)
Descriptors: MW 458.47, ALogP 2.37, HBA 8, HBD 2, PSA 121.42, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)c(Cl)c3)C(C(=O)O)=C[C@H]2CC2CCCC2)cc1
InChIKey: VZYDRBGXSFNBHP-JPYJTQIMSA-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  6206 nM (pChEMBL 5.206999778747559)
Descriptors: MW 494.44, ALogP 6.01, HBA 3, HBD 1, PSA 74.68, QED 0.53
Compound (SMILES): Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)n(Cc2ccc(F)cc2)n1
InChIKey: CWTXPFDKEPYCFI-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.49, ALogP 4.51, HBA 5, HBD 1, PSA 64.74, QED 0.49
Compound (SMILES): Cc1ccc2c(c1C)-c1c(ccc(C)c1C)C(=O)C2=O
InChIKey: JTMGCXDRWXHOND-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 3159 nM (pChEMBL 5.5)
Descriptors: MW 264.32, ALogP 3.97, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSC3=Nc4sc(C)c(C)c4C(=O)C3)sc2c1
InChIKey: AHOXAXZTXBCKOP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.59, ALogP 5.36, HBA 8, HBD 1, PSA 80.65, QED 0.57
Compound (SMILES): COc1cc(NCCCn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc(OC)c1OC
InChIKey: ZGNNKSSMASPRJP-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 439.52, ALogP 3.68, HBA 8, HBD 2, PSA 99.53, QED 0.47
Compound (SMILES): CCOC(=O)C[n+]1c(C)n(C)c2cc(Cl)c(Cl)cc21.[I-]
InChIKey: JAXFDGMLBXMOED-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 302.18, ALogP 2.64, HBA 3, HBD 0, PSA 35.11, QED 0.65
Compound (SMILES): Cc1ccc2nc3c(cc(C(=O)NC4CCCC4)c(=N)n3C3CCCC3)c(=O)n2c1
InChIKey: DWDPGNXYRREXDD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.5, ALogP 3.22, HBA 6, HBD 2, PSA 92.25, QED 0.66
Compound (SMILES): CN1CCN(c2ccc3c(c2)C2CC3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: CQQWIHMDQBNBBE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 391.52, ALogP 4.01, HBA 4, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): CCN(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccccc2)cc1)Cc1ccccc1
InChIKey: ZMPAGEVFPRWLLT-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 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 451.59, ALogP 3.42, HBA 4, HBD 2, PSA 78.51, QED 0.47
Compound (SMILES): CC(C)OC(=O)C1(N(Cc2ccco2)C(=O)c2ccccn2)CCCCC1
InChIKey: YJAHLHKGOOXHKT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 370.45, ALogP 3.97, HBA 5, HBD 0, PSA 72.64, QED 0.72
Compound (SMILES): Cc1cc(O)c(Sc2nc[nH]n2)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZERINNQYDAONIS-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 396.88, ALogP 3.42, HBA 6, HBD 3, PSA 107.97, QED 0.57
Compound (SMILES): CC(N=C1C=C(O)c2cccnc2C1=O)C(O)c1ccccc1
InChIKey: LIMIJZWHZNGVBU-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 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 308.34, ALogP 2.74, HBA 5, HBD 2, PSA 82.78, QED 0.91
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIKey: QLWLSZNKQJSZJE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.37, ALogP 2.13, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: PAAOHDUQBULJGM-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 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 409.5, ALogP 4.65, HBA 8, HBD 0, PSA 86.74, QED 0.25
Compound (SMILES): COc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1F
InChIKey: SBDVDKCQHFKQNK-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 406.48, ALogP 3.65, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): COc1ccc(N=Nc2cc(OC)c(N)cc2OC)cc1
InChIKey: KMJBPEQRGGCBKU-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  35230 nM (pChEMBL 4.453000068664551)
Descriptors: MW 287.32, ALogP 3.71, HBA 6, HBD 1, PSA 78.43, QED 0.67
Compound (SMILES): O=C(NNC(=O)c1nn(-c2ccc(F)cc2)ccc1=O)c1ccc(C(F)(F)F)cc1
InChIKey: FTZLTFCVJQFJJC-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 420.32, ALogP 2.47, HBA 5, HBD 2, PSA 93.09, QED 0.5
Compound (SMILES): CN(C)C(CN=C(S)Nc1cccc(Cl)c1)c1cccnc1
InChIKey: HMFFVRVJSZPZTN-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  13.3 nM (pChEMBL 7.875999927520752)
Descriptors: MW 334.88, ALogP 3.74, HBA 3, HBD 2, PSA 40.52, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1.[Cl-]
InChIKey: JVICFMRAVNKDOE-UHFFFAOYSA-M
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 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 456.7, ALogP 6.8, HBA 2, HBD 0, PSA 9.49, QED 0.36
Compound (SMILES): COc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)N2CCOCC2)cc1
InChIKey: ZUXYGGOQTFWVKW-JWGURIENSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4260 nM (pChEMBL 5.370999813079834)
Descriptors: MW 512.59, ALogP 1.93, HBA 7, HBD 1, PSA 110.18, QED 0.48
Compound (SMILES): Cc1ccc(-n2ncc(Cl)c(Oc3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIKey: DWXDDJWWZYYTMI-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 380.75, ALogP 5.01, HBA 4, HBD 0, PSA 44.12, QED 0.64
Compound (SMILES): O=C(c1nc2ccccn2c1CNCC1OCCc2ccccc21)N1CCOCC1
InChIKey: DQRUAMMKPFTAHC-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 = 4444 nM (pChEMBL 5.349999904632568)
Descriptors: MW 406.49, ALogP 2.21, HBA 6, HBD 1, PSA 68.1, QED 0.7
Compound (SMILES): O=C(NCc1ccccc1)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: VFJLEIIBEYCREC-WNCULLNHSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  4730.7 nM (pChEMBL 5.324999809265137)
Descriptors: MW 473.53, ALogP 4.15, HBA 6, HBD 2, PSA 86.25, QED 0.51
Compound (SMILES): Cc1ccc(-n2cc3c(-c4ccccc4)nnc(C)c3n2)cc1
InChIKey: TVORTTWECRYBQS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 300.37, ALogP 4.1, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): CN(C)c1ccc(C(=O)NCC2(N(C)C)CCCCC2)cc1
InChIKey: JQZDVWHMNQJWHM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  530.7 nM (pChEMBL 6.275000095367432)
Descriptors: MW 303.45, ALogP 2.75, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CC1=CC2C(C(O)CC3(C)C2CC(C)C32OCOC23COCO3)C2(C)CC(C=O)=C(O)C=C12
InChIKey: KGOCDLACWMBACL-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 = 4336 nM (pChEMBL 5.360000133514404)
Descriptors: MW 458.55, ALogP 3.4, HBA 7, HBD 2, PSA 94.45, QED 0.58
Compound (SMILES): CCc1cccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1
InChIKey: BFJYGQFDFKPXTO-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Cyclin B Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 364.45, ALogP 3.9, HBA 4, HBD 1, PSA 60.33, QED 0.65
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(Nc2ccccc2)cc1
InChIKey: KPNYFXUDBVQRNK-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  26950 nM (pChEMBL 4.568999767303467)
Descriptors: MW 264.28, ALogP 2.86, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CCN(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(OC)cc2)cc1)Cc1ccccc1
InChIKey: MUPGCSXBFWLXSZ-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 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 481.62, ALogP 3.43, HBA 5, HBD 2, PSA 87.74, QED 0.41
Compound (SMILES): O=c1c2cc(F)ccc2sn1-c1ccccc1Cl
InChIKey: LULUFYSNKNUYNX-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 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 279.72, ALogP 3.84, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): CNc1csc(C)c(C)c1=O
InChIKey: ABYGAJPOIMHMSY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 169.25, ALogP 1.77, HBA 3, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): CC(=O)Nc1cc2c(cc1[N+](=O)[O-])-c1ccccc1C2O
InChIKey: RGXFCNFPFYOOFX-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 284.27, ALogP 2.62, HBA 4, HBD 2, PSA 92.47, QED 0.65
Compound (SMILES): O=C1N[C@@H](c2ccccc2)COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H]1CC(=O)N(CCO)Cc1ccccc1
InChIKey: HAELHCQHHHCRMH-NMPBDGROSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 12016 nM (pChEMBL 4.920000076293945)
Descriptors: MW 572.68, ALogP 4.76, HBA 5, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): CS(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1cccc(C#N)c1
InChIKey: FVUIKDJWRHKPEV-OQLLNIDSSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BVQ5
Assay: Inhibition of PME1 binding to FP-rhodamine in mouse brain soluble proteome after 45 mins by fluorescence polarization activity-based protein profiling assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.4, ALogP 1.51, HBA 7, HBD 0, PSA 120.79, QED 0.76
Compound (SMILES): COc1ccc(CNC(=O)CSc2n[nH]c3c4ccccc4nc-3n2)cc1
InChIKey: QPEHQTKFVYFPFZ-UHFFFAOYSA-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  1544 nM (pChEMBL 5.810999870300293)
Descriptors: MW 379.45, ALogP 2.87, HBA 6, HBD 2, PSA 92.79, QED 0.5
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1N1CCCCC1
InChIKey: RWYMSGLGGJXGIV-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  11400 nM (pChEMBL 4.942999839782715)
Descriptors: MW 536.65, ALogP 4.09, HBA 5, HBD 1, PSA 90.03, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: RBKGJKUWWDNBNT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Assay of luciferase inhibitors in dose Measured in Biochemical System Using Plate Reader - 2078-05_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488894]
Measurement: AC50 = 25780 nM (pChEMBL 4.590000152587891)
Descriptors: MW 267.4, ALogP 5.26, HBA 2, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: RTCICZVWOCFCPS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) using dynorphin A by high content imaging beta-arrestin translocation assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 493.67, ALogP 4.5, HBA 4, HBD 2, PSA 78.51, QED 0.36
Compound (SMILES): COC(=O)CCC(=O)N(CCN(Cc1ccccc1)C(=O)CCC(=O)OC)Cc1ccccc1
InChIKey: JSFZAZDZIONDON-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 468.55, ALogP 2.95, HBA 6, HBD 0, PSA 93.22, QED 0.42
Compound (SMILES): COc1cc(N)c2ncccc2c1OC
InChIKey: RDFZQTDLGKFDNB-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  56330 nM (pChEMBL 4.249000072479248)
Descriptors: MW 204.23, ALogP 1.83, HBA 4, HBD 1, PSA 57.37, QED 0.76
Compound (SMILES): CCOc1ccc2c(ccc(/C=C/c3cc(C)c4cccnc4c3O)[n+]2C)c1.[I-]
InChIKey: SKKWOFYFAZFNEG-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 = 4107 nM (pChEMBL 5.389999866485596)
Descriptors: MW 371.46, ALogP 4.8, HBA 3, HBD 1, PSA 46.23, QED 0.52
Compound (SMILES): Clc1nss/c1=N\C1CCC1
InChIKey: UPNAURHDTWFREQ-VURMDHGXSA-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 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 206.72, ALogP 2.31, HBA 4, HBD 0, PSA 25.25, QED 0.65
Compound (SMILES): O=C(NCCN(Cc1ccccc1)Cc1ccccc1)c1ccc(CNS(=O)(=O)c2ccccc2)cc1
InChIKey: VGDBZXXPXMPUSW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 513.66, ALogP 4.6, HBA 4, HBD 2, PSA 78.51, QED 0.29
Compound (SMILES): NC(=S)NN=Cc1nccc2ccccc12
InChIKey: FQWITMQQUMTMRE-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 > 1330 nM (pChEMBL 5.875999927520752)
Descriptors: MW 230.3, ALogP 1.4, HBA 3, HBD 2, PSA 63.3, QED 0.46
Compound (SMILES): Cc1nccn1CC(=O)c1ccc(O)c(O)c1.Cl
InChIKey: ZAEAQYJISLWWGK-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 232.24, ALogP 1.49, HBA 5, HBD 2, PSA 75.35, QED 0.62
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CCNC(=O)Cn2c(=O)c3cccn3c3cccnc32)CC1
InChIKey: OLRNHUWTPFMAFD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 478.98, ALogP 2.55, HBA 7, HBD 1, PSA 74.88, QED 0.46
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cccc(Cl)c3)c2=O)cc1
InChIKey: UUXCOHOSVVRKLO-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 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 363.2, ALogP 4.34, HBA 5, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): Cc1sc2ncnc(N3CCC(Cc4ccccc4)CC3)c2c1C
InChIKey: MGHKMOAFVBZRIF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT3 Inhibition
Measurement: IC50 > 18560 nM (pChEMBL 4.730999946594238)
Descriptors: MW 337.49, ALogP 4.77, HBA 4, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1
InChIKey: PZBATUNEVLSDIG-UHFFFAOYSA-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  3223 nM (pChEMBL 5.492000102996826)
Descriptors: MW 312.73, ALogP 3.05, HBA 4, HBD 1, PSA 89.31, QED 0.69
Compound (SMILES): C=C1C(=O)C2=CC1CCC(=O)C1(C)CCC(OC(C)=O)C(C)(C)C1CC2O
InChIKey: SZAHIEIJJDKFRX-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 374.48, ALogP 3.16, HBA 5, HBD 1, PSA 80.67, QED 0.56
Compound (SMILES): CN(CC(=O)Nc1ccccc1Cl)C(=O)CCNC(=O)Nc1ccccc1
InChIKey: BWBWSSQSBXNODV-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 > 29895 nM (pChEMBL 4.52400016784668)
Descriptors: MW 388.86, ALogP 2.95, HBA 3, HBD 3, PSA 90.54, QED 0.68
Compound (SMILES): CC1=CC(C)(C)[N+](C)(C)c2ccccc21.[I-]
InChIKey: GIUBWFKAOPNEQN-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 202.32, ALogP 3.45, HBA 0, HBD 0, PSA 0, QED 0.57
Compound (SMILES): CN(C)c1ccc(NC(=O)CN2CCC(NC(=O)C3CCCCC3)CC2)cc1
InChIKey: AXKQCDFAHXLLOS-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 = 14810 nM (pChEMBL 4.829999923706055)
Descriptors: MW 386.54, ALogP 2.85, HBA 4, HBD 2, PSA 64.68, QED 0.79
Compound (SMILES): CC(C)OC(=O)c1ccc(NCc2cc(O)ccc2O)cc1
InChIKey: OMVBNGOHWAOEKO-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 = 6935 nM (pChEMBL 5.159999847412109)
Descriptors: MW 301.34, ALogP 3.28, HBA 5, HBD 3, PSA 78.79, QED 0.58
Compound (SMILES): CCOC(=O)N1CCC(NS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)CC1
InChIKey: YPSASVMBKADWDT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.51, ALogP 1.84, HBA 5, HBD 1, PSA 96.02, QED 0.82
Compound (SMILES): Oc1ccc(C(=S)NCc2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: HHMRCZQPBNEGMH-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 329.32, ALogP 4.02, HBA 2, HBD 2, PSA 32.26, QED 0.66
Compound (SMILES): CCc1nccn1CC(=O)c1ccc(O)c(O)c1.Cl
InChIKey: VTSPJLHFXSMCCC-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 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 246.27, ALogP 1.74, HBA 5, HBD 2, PSA 75.35, QED 0.64
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)Cn1c(=O)cnc2ccccc21
InChIKey: YKAXUOJALAKHKS-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 443.3, ALogP 2.56, HBA 5, HBD 1, PSA 84.3, QED 0.66
Compound (SMILES): CC(=O)c1c(N2CCOCC2)nc(=S)n(-c2ccccc2)c1C
InChIKey: VPCBXLDOGINCET-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 329.43, ALogP 2.95, HBA 6, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): CC1(c2ccccc2)CC(=O)N(c2ccc(NC(=O)c3ccccn3)cc2Cl)C1=O
InChIKey: VVBFAZRDUJRAAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Potency at human mGluR4. Modulation of intracellular Ca2+ using Fluo-4, AM, in CHO expressing recombinant receptor (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  836.67 nM (pChEMBL 6.077000141143799)
Descriptors: MW 419.87, ALogP 4.21, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(Cl)cc1Cl
InChIKey: NBFFOCQKEJRAPM-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 296.18, ALogP 4.36, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21
InChIKey: QRMVOOXMPPYYII-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.96, ALogP 3.15, HBA 4, HBD 0, PSA 60.93, QED 0.74
Compound (SMILES): Cc1nc2c(o1)C(=O)c1ccccc1C2=Nc1ccccc1
InChIKey: UPEHKUQHXSSQQA-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 288.31, ALogP 3.7, HBA 4, HBD 0, PSA 55.46, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(/N=c2\ssnc2Cl)c2ccccc12
InChIKey: FZQITWFDVUPISP-OWBHPGMISA-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 323.79, ALogP 4.15, HBA 6, HBD 0, PSA 68.39, QED 0.4
Compound (SMILES): COc1ccc(C(=O)C[n+]2cccc(C)c2)cc1.[Br-]
InChIKey: OIOOCRMYTOVHKV-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  2048.39 nM (pChEMBL 5.689000129699707)
Descriptors: MW 242.3, ALogP 2.17, HBA 2, HBD 0, PSA 30.18, QED 0.61
Compound (SMILES): Cc1ccccc1CSc1nnc(-c2ccccn2)n1Cc1cccs1
InChIKey: QXEWIDXNTKOIHI-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 3. (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 378.53, ALogP 5.05, HBA 6, HBD 0, PSA 43.6, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1Cl)C1CCN(C(=O)c2cccs2)CC1
InChIKey: BHBRBNNTGLXXGB-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.86, ALogP 3.89, HBA 3, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): Cl.c1ccc(CSc2nnc([C@@H]3CCCN3)o2)cc1
InChIKey: KDHAGHNEALDLEN-MERQFXBCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 261.35, ALogP 2.79, HBA 5, HBD 1, PSA 50.95, QED 0.86
Compound (SMILES): O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccccc1
InChIKey: WYWUZIBXTMJVEA-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6510 nM (pChEMBL 5.185999870300293)
Descriptors: MW 370.36, ALogP 2.47, HBA 7, HBD 0, PSA 98.98, QED 0.33
Compound (SMILES): O=C(NCC1CC1)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIKey: QGWQIAHBCCEFCL-UHFFFAOYSA-N
Target: CAAX prenyl protease 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P47154
Assay: PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 6727 nM (pChEMBL 5.170000076293945)
Descriptors: MW 445.48, ALogP 3.79, HBA 7, HBD 1, PSA 111.65, QED 0.42
Compound (SMILES): COc1ccc(C(=O)Nc2cccc3ncccc23)cc1
InChIKey: QYZGGNVEIWCQLY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.31, ALogP 3.5, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): COC(=O)C(CC(C)C)NC(=O)C(N)Cc1ccccc1.Cl
InChIKey: LAVAEIMNEDGORB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 292.38, ALogP 1.26, HBA 4, HBD 2, PSA 81.42, QED 0.74
Compound (SMILES): COc1ccc(N2CCN(C(=O)C(=O)c3c(C)[nH]c4ccccc34)CC2)cc1
InChIKey: SAICYFMPXWVKNE-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 377.44, ALogP 3.02, HBA 4, HBD 1, PSA 65.64, QED 0.56
Compound (SMILES): CC(=O)OC1C(=O)OCC23CCC4(C)OC4C2OC2CC(OC(=O)C=CC=CC(=O)OCCC1C)C3(C)C21CO1
InChIKey: JDFKYDYICWYZMF-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 560.6, ALogP 1.95, HBA 11, HBD 0, PSA 139.49, QED 0.26
Compound (SMILES): C=CCSc1ncccc1C(=O)NCc1ccc(C)cc1
InChIKey: HSXRKKZVOWTXQQ-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.41, ALogP 3.6, HBA 3, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccccc1
InChIKey: IPYZUCJMKRNDTN-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 275.69, ALogP 3.29, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(CCc3ccccc3)Cc3ccccc3)c2)CC1
InChIKey: UJMSRLDUMIFPLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92456 nM (pChEMBL 4.033999919891357)
Descriptors: MW 526.1, ALogP 4.55, HBA 4, HBD 0, PSA 60.93, QED 0.41
Compound (SMILES): Fc1ccc(CC2CCN(c3ncnc4sccc34)CC2)cc1
InChIKey: FQXIJWLEUWLGQQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT3 Inhibition
Measurement: IC50 = 2535 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.43, ALogP 4.29, HBA 4, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): O=C(N/C(=C/c1cccs1)c1nc2ccccc2[nH]1)c1ccccc1
InChIKey: HEUVVUFXJGEDOZ-QGOAFFKASA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.43, ALogP 4.55, HBA 3, HBD 2, PSA 57.78, QED 0.57