lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(-c2nc(CN3CCCC(C(=O)NC4CCCCCC4)C3)c(C)o2)c1
InChIKey: OZPGNDYAYQWBDW-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 Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  5560 nM (pChEMBL 5.255000114440918)
Descriptors: MW 409.57, ALogP 5.01, HBA 4, HBD 1, PSA 58.37, QED 0.71
Compound (SMILES): CCCCNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccccc12
InChIKey: UJUJNKMGLMMAJO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.46, ALogP 3.32, HBA 7, HBD 1, PSA 89.25, QED 0.52
Compound (SMILES): C=CCSc1n[nH]c(-c2ccccc2)n1
InChIKey: TWQFNUXVXFMLPV-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) using MIKLFSLKQQKKEEESAGGTK-biotin as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 217.3, ALogP 2.75, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CCC(c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2ccc(OC)cc2nc1O
InChIKey: MQBHBJLOQVCJKS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.58, ALogP 5.19, HBA 9, HBD 1, PSA 102.33, QED 0.35
Compound (SMILES): Cc1ccccc1NC(=O)CSc1ccsc1[N+](=O)[O-]
InChIKey: KICACNOHWYSQPY-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.38, ALogP 3.7, HBA 5, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): CC1(C)Cc2nc3sc4c(=O)n(CC(=O)NCc5ccco5)cnc4c3cc2CO1
InChIKey: VAXQCCHSGBHNED-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.48, ALogP 2.77, HBA 8, HBD 1, PSA 99.25, QED 0.54
Compound (SMILES): COc1ccc(-c2nc(CN3CCN(c4ncnc5ccccc45)CC3)c(C)o2)c(OC)c1
InChIKey: ZFZWTCOXZVMVOQ-UHFFFAOYSA-N
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) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  16754.5 nM (pChEMBL 4.776000022888184)
Descriptors: MW 445.52, ALogP 3.93, HBA 8, HBD 0, PSA 76.75, QED 0.44
Compound (SMILES): O=C(O)COc1ccc(C=NNC(=O)c2ccccc2Br)cc1
InChIKey: IDMAJPJOLBLADK-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID449727]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.19, ALogP 2.68, HBA 4, HBD 2, PSA 87.99, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(C(Cl)Cl)c3ccccc3n2)cc1
InChIKey: REJSIUIKZYMFQW-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 334.16, ALogP 4.68, HBA 4, HBD 0, PSA 68.92, QED 0.4
Compound (SMILES): COc1ccc(-c2nc3ncccn3c2Br)cc1
InChIKey: UEGOTSZXKFZUFZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.15, ALogP 3.17, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1cc2cccc(OC)c2o1
InChIKey: BFNRLDJAXRLKKI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.51, ALogP 4.87, HBA 8, HBD 0, PSA 79.38, QED 0.21
Compound (SMILES): N#CC1=C(N)Oc2c(O)cc3ccccc3c2C1c1ccsc1
InChIKey: CSRKUFJIAPRYOO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.37, ALogP 3.83, HBA 5, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CCN(C(=O)CN2CCN(C)CC2)C3CCC1
InChIKey: UWMPKFYTOZOTPE-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.51, ALogP 2.42, HBA 4, HBD 0, PSA 31.72, QED 0.82
Compound (SMILES): COc1ccc(-c2nc(C(N)=O)c3nc(O)n(-c4cccc(C)c4)c3n2)c(OC)c1
InChIKey: DTJCLBXZBRYVHR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.41, ALogP 2.61, HBA 8, HBD 2, PSA 125.38, QED 0.52
Compound (SMILES): CCc1nc2cccnc2n1-c1ccc(C(=O)O)cc1
InChIKey: ADCAMFCCVIGDRE-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 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 267.29, ALogP 2.68, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3cccnc3)[nH]n2)c1
InChIKey: QZHRZRZDKRLYLV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of 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 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 308.34, ALogP 3.05, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): CC(C)CCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1ccco1
InChIKey: OZIXDHYJCJXQRC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 443.54, ALogP 3.67, HBA 5, HBD 2, PSA 104.79, QED 0.58
Compound (SMILES): O=C1CN(c2nc(-c3cccs3)nc3sc4c(c23)CCCC4)CCN1
InChIKey: LFIXGMWEQZLUHI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 370.5, ALogP 3.23, HBA 6, HBD 1, PSA 58.12, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(COc3ccccc3)cs2)s1
InChIKey: DOVZULKVXUXJFB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.43, ALogP 4.34, HBA 5, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): CCc1cc2c3c(c1)C(C)CC(C)(C)N3C(=O)C2=O
InChIKey: WSDFNKPPSKGMIP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 257.33, ALogP 3.06, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): COc1cc(Nc2ccc(-c3ccccc3F)nn2)cc(OC)c1OC.Cl
InChIKey: USSKDTJSMNZSGB-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 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 355.37, ALogP 4.05, HBA 6, HBD 1, PSA 65.5, QED 0.72
Compound (SMILES): CCOC(=O)C(=O)NNc1ccc(F)cc1
InChIKey: QSWJAPATSOQZQJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 226.21, ALogP 0.83, HBA 4, HBD 2, PSA 67.43, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2cc3c(cc2O)OCO3)CC1
InChIKey: RGMLZEAGKJFMJH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 421.43, ALogP 1.54, HBA 8, HBD 1, PSA 122.45, QED 0.57
Compound (SMILES): CSc1nc2ccccc2nc1N(C)S(=O)(=O)c1ccc(C)cc1
InChIKey: QBOOIGLJXFEBFN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 359.48, ALogP 3.49, HBA 5, HBD 0, PSA 63.16, QED 0.67
Compound (SMILES): O=C(CSc1ncnc2c1cnn2CCc1ccccc1)Nc1ccc(F)cc1
InChIKey: LMJSZHXSAXETKX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.47, ALogP 3.94, HBA 6, HBD 1, PSA 72.7, QED 0.37
Compound (SMILES): COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1ccc(N(C)C)cc1)c1ccccc1
InChIKey: RFYSJTJIMKVHHU-HAVVHWLPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.5, ALogP 4.48, HBA 5, HBD 1, PSA 67.87, QED 0.32
Compound (SMILES): CCOC(=O)CSCC(NC(=O)OC(C)(C)C)C(=O)OCC
InChIKey: ZJDODEKYCKYTHP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 335.42, ALogP 1.74, HBA 7, HBD 1, PSA 90.93, QED 0.53
Compound (SMILES): COc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2cccs2)cc1
InChIKey: ZZOTYRPUUKJNGH-CMDGGOBGSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.45, ALogP 2.11, HBA 5, HBD 3, PSA 79.46, QED 0.44
Compound (SMILES): COCc1cc(C)nc2sc(C(=O)Nc3nccs3)c(N)c12
InChIKey: JLFNVNLPEWKLMS-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.43, ALogP 3.04, HBA 7, HBD 2, PSA 90.13, QED 0.77
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)ON=C(N)c1ccc([N+](=O)[O-])o1
InChIKey: OQKXCADKZOYPNT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 356.29, ALogP 2.63, HBA 8, HBD 1, PSA 146.99, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)CSc2nc(C(C)C)nc3ccccc23)cc1
InChIKey: UQCYPEAKVNFESC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.46, ALogP 5.04, HBA 4, HBD 0, PSA 42.85, QED 0.37
Compound (SMILES): COCCCNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C\c2ccc(OC)cc2)CC1
InChIKey: AZJBSRYWJPUTTG-YFHOEESVSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 477.58, ALogP 2.72, HBA 7, HBD 1, PSA 110.97, QED 0.52
Compound (SMILES): Cl.O.Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CC2
InChIKey: KYFYMRRISDKLIF-LVVRIOTCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.33, ALogP 2.65, HBA 3, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): Cc1cc(C)n(-c2nc(Nc3ccccc3C)nc(-n3nc(C)cc3C)n2)n1
InChIKey: IVZXSZPDHISPOP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.45, ALogP 3.53, HBA 8, HBD 1, PSA 86.34, QED 0.59
Compound (SMILES): Cn1c(/C(C#N)=C(\O)c2ccc(Br)s2)nc2ccccc21
InChIKey: UDPJYZRWALMZNP-ZROIWOOFSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 360.24, ALogP 4.35, HBA 5, HBD 1, PSA 61.84, QED 0.55
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: TZWKLVRDNGEKRZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 472.49, ALogP 3.76, HBA 5, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): O=C(Nc1nccs1)c1ccc2ccccc2c1
InChIKey: KKFQXWRVYFMDOH-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 254.31, ALogP 3.55, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CCc1ccc2c(c1)C1(C(=O)N2)N2CCCC2C(C(=O)c2ccc3ccccc3c2)C12C(=O)Nc1ccccc12
InChIKey: DEXFPUZLJYSAEO-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 527.62, ALogP 5.42, HBA 4, HBD 2, PSA 78.51, QED 0.35
Compound (SMILES): COc1ccccc1CNC(=O)Cn1nnc(-c2ccncc2)n1
InChIKey: OJEJKWUQFREXKZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.34, ALogP 1.06, HBA 7, HBD 1, PSA 94.82, QED 0.73
Compound (SMILES): COc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: UHEGZSZRLPTCPP-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.87, ALogP 4.43, HBA 5, HBD 3, PSA 100.8, QED 0.51
Compound (SMILES): Cc1cc(C)c[n+](-c2[n-]c(=O)sc2C=NN=C(S)Nc2ccccc2)c1
InChIKey: CDYLYEWVJPCVFY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 383.5, ALogP 2.69, HBA 4, HBD 2, PSA 71.8, QED 0.24
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)CSc2nc3ccccc3cc2CC)cc1
InChIKey: ZPNURSXPXMLGDF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 378.5, ALogP 5.12, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C\C(=O)c2ccc3ccccc3c2)cc1
InChIKey: GZJBVAQVFHTCAD-QXMHVHEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 56500 nM (pChEMBL 4.25)
Descriptors: MW 352.42, ALogP 3.3, HBA 4, HBD 2, PSA 89.26, QED 0.54
Compound (SMILES): CC(=O)C1=C(C)NC(SCc2cccc([N+](=O)[O-])c2)=C(C#N)C1c1ccco1
InChIKey: KQJRONHIKGFABA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 395.44, ALogP 4.41, HBA 7, HBD 1, PSA 109.17, QED 0.57
Compound (SMILES): CCC(C)N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N
InChIKey: LZUXKYBUXXZZCW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 270.34, ALogP 1.87, HBA 4, HBD 2, PSA 75.01, QED 0.89
Compound (SMILES): CCOc1ccc(-c2nc(CSCC(=O)N3CCN(C(=O)c4ccco4)CC3)c(C)o2)cc1
InChIKey: GHAAQLIFQRHWCL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 469.56, ALogP 3.86, HBA 7, HBD 0, PSA 89.02, QED 0.49
Compound (SMILES): O=c1c2ccccc2cnn1Cc1nnc(S)n1-c1ccc(Cl)cc1
InChIKey: OHSOVNYPEQBWRW-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.84, ALogP 2.97, HBA 7, HBD 1, PSA 65.6, QED 0.56
Compound (SMILES): Cc1cccc(C)c1OP(C)(=O)Nc1ccc(SC(F)(F)F)cc1
InChIKey: ADFNWDOVQHSVDT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.35, ALogP 6.23, HBA 3, HBD 1, PSA 38.33, QED 0.5
Compound (SMILES): Cc1cccc(N2CCN(c3ccc(N4C(=O)CCCC4=O)cc3[N+](=O)[O-])CC2C)c1
InChIKey: FBLQTTOQGBOQMQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.49, ALogP 3.66, HBA 6, HBD 0, PSA 87, QED 0.42
Compound (SMILES): Cl.OCCCCCNc1ncnc2ccccc12
InChIKey: YNRJMUNDDRRDGY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 231.3, ALogP 2.2, HBA 4, HBD 2, PSA 58.04, QED 0.75
Compound (SMILES): CC1CCc2sc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2C1
InChIKey: HMSYNIGLQVBZDE-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 356.49, ALogP 3.96, HBA 4, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3c(s2)CC(C)CC3)ccc1O
InChIKey: LBUWSWNRWTZFFY-MDWZMJQESA-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 326.42, ALogP 4.05, HBA 5, HBD 1, PSA 66.14, QED 0.86
Compound (SMILES): CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccccc2)C=C(Br)C(=O)c2ccccc21
InChIKey: VWTVRHAEVXUNGT-UHFFFAOYSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 514.33, ALogP 4.56, HBA 6, HBD 1, PSA 98.77, QED 0.52
Compound (SMILES): Cc1cc(-c2csc(NCc3ccccc3)n2)c(C)n1C
InChIKey: RNVAXBOUQKNWDG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.43, ALogP 4.38, HBA 4, HBD 1, PSA 29.85, QED 0.77
Compound (SMILES): COc1ccc(Cc2nc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: NSGFUPOBDCEIOL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.75, ALogP 3.99, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: OPIKWSWZCARNGZ-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 509.9, ALogP 4.62, HBA 7, HBD 2, PSA 144.71, QED 0.19
Compound (SMILES): Cc1cccc(NC(=O)c2sc3nc(N)c(C#N)cc3c2N)c1
InChIKey: RLJFTAGEZUJUDN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.38, ALogP 2.89, HBA 6, HBD 3, PSA 117.82, QED 0.67
Compound (SMILES): Cc1nc(Nc2c(Cl)cccc2Cl)sc1C(=O)Nc1ccccc1
InChIKey: OHUSRSYJHOEZAC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 378.28, ALogP 5.75, HBA 4, HBD 2, PSA 54.02, QED 0.61
Compound (SMILES): O=C(Nc1cccc(Cl)c1)OCc1ccccn1
InChIKey: ZIGYPLJRVSVUIL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 262.7, ALogP 3.48, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): CN(C)CCCSc1nc2ccccc2s1.Cl
InChIKey: ZEAAMVBPGSGXHP-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 252.41, ALogP 3.34, HBA 4, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1ccc(-c2ccccc2C(=O)O)o1
InChIKey: XUXXLGUXTCGTMM-YBEGLDIGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 446.37, ALogP 3.04, HBA 7, HBD 2, PSA 135.38, QED 0.46
Compound (SMILES): Cn1c(S)nnc1-c1cccc2ccccc12
InChIKey: MGUHLOGXTXQTPS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 241.32, ALogP 2.92, HBA 4, HBD 1, PSA 30.71, QED 0.66
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccco3)ccc2N2CCCCC2)cc1
InChIKey: RNQKPQAFZMVUOI-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 455.54, ALogP 4.33, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): CCOC(=O)c1cnn2c(C)cc(-c3ccc(F)cc3)nc12
InChIKey: VQILILFDCZMTIG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.31, ALogP 3.02, HBA 5, HBD 0, PSA 56.49, QED 0.7
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LQKMZFOYZVJQRT-HNNXBMFYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 377.42, ALogP 1.24, HBA 5, HBD 3, PSA 127.59, QED 0.65
Compound (SMILES): N#C/C=C1/NC(=O)c2ccccc2S1
InChIKey: YSMUIMWYNWGLNF-UITAMQMPSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 202.24, ALogP 1.89, HBA 3, HBD 1, PSA 52.89, QED 0.65
Compound (SMILES): Cn1nccc1C(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1
InChIKey: WEZRHPWWPXDLTL-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 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 377.49, ALogP 3.71, HBA 5, HBD 1, PSA 64.74, QED 0.76
Compound (SMILES): COc1ccc(/C=C2/CC/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC
InChIKey: FIXSNVIGQYWEGE-VCFJNTAESA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 440.49, ALogP 4.57, HBA 7, HBD 0, PSA 72.45, QED 0.56
Compound (SMILES): Fc1ccc(Cc2nnc(-c3cccs3)o2)cc1
InChIKey: ACFGBZMGVXGFDI-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 260.29, ALogP 3.53, HBA 4, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)c3ccccc3S1(=O)=O)n2CCC
InChIKey: QJVOBKRIKBPZFX-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.5, ALogP 1.44, HBA 8, HBD 1, PSA 127.13, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)COc2ccc3oc4ccccc4c3c2)no1
InChIKey: OTKTWYAMNFJCGD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.32, ALogP 3.9, HBA 5, HBD 1, PSA 77.5, QED 0.62
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1
InChIKey: DZBWIHLQJHMFEI-SDNWHVSQSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 531.68, ALogP 4.39, HBA 7, HBD 1, PSA 97.41, QED 0.43
Compound (SMILES): COc1ccccc1C(CCN(Cc1cccs1)C(C)=O)c1ccco1
InChIKey: VETNKIMIPJMVSA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.49, ALogP 4.92, HBA 4, HBD 0, PSA 42.68, QED 0.57
Compound (SMILES): COc1ccccc1CNc1ccc([N+](=O)[O-])cc1C
InChIKey: FRUVMUVSFMLXIO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 272.3, ALogP 3.52, HBA 4, HBD 1, PSA 64.4, QED 0.67
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1
InChIKey: QPQGCGBDBCJRSH-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 455.99, ALogP 5.54, HBA 4, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): O=C(NC(NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: RETLJHJSLJBNPL-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 501.65, ALogP 5.9, HBA 3, HBD 3, PSA 62.39, QED 0.27
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCCCC1
InChIKey: JFPCTOBGPTXETR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.44, ALogP 2.85, HBA 4, HBD 1, PSA 58.1, QED 0.88
Compound (SMILES): COC(=O)c1cccc(CSc2nnc(-c3ccco3)n2-c2ccccc2)c1
InChIKey: WPBWTLIGRHVFAF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.45, ALogP 4.61, HBA 7, HBD 0, PSA 70.15, QED 0.35
Compound (SMILES): O=C(O)c1ccc(-n2cc(-c3cc4ccccc4oc3=O)nc2S)cc1
InChIKey: YBJIUHGQLDMPKY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.38, ALogP 3.63, HBA 6, HBD 2, PSA 85.33, QED 0.43
Compound (SMILES): N=C(Cc1ccc(Cl)cc1)NOC(=O)c1cccc2ccccc12
InChIKey: PDIPALLOXOFUBU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.79, ALogP 4.37, HBA 3, HBD 2, PSA 62.18, QED 0.42
Compound (SMILES): O=C(c1ccncc1)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1ccc(F)cc1
InChIKey: WCPNFCSIAGPKCD-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 450.49, ALogP 4.88, HBA 5, HBD 0, PSA 80.48, QED 0.44
Compound (SMILES): Cc1cc[n+]2c3c(cccc13)CCC2.[Cl-]
InChIKey: RQLJXKMVDPGOSV-UHFFFAOYSA-M
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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 184.26, ALogP 2.38, HBA 0, HBD 0, PSA 3.88, QED 0.55
Compound (SMILES): O=C(NCc1ccccc1)c1ccccc1CO
InChIKey: CYMDYUHOPAWQJF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 241.29, ALogP 2.11, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: DSTIQWDAEFURGJ-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.94, ALogP 3.16, HBA 4, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): COc1ccc(CNC(=O)CCCn2nc([N+](=O)[O-])cc2C)cc1
InChIKey: LUZUGJRKUWDRLZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 332.36, ALogP 2.2, HBA 6, HBD 1, PSA 99.29, QED 0.59
Compound (SMILES): Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: GCZMZXAUJZPUNB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 471.63, ALogP 3.83, HBA 7, HBD 0, PSA 54.26, QED 0.47
Compound (SMILES): Cn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1ccc(C#N)cc1.O=C(O)C(=O)O
InChIKey: FOBHDJSBTKPUPA-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.35, ALogP 3.48, HBA 6, HBD 1, PSA 96.78, QED 0.57
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)cc1OC
InChIKey: KDHBHPFCXWQQSX-PKNBQFBNSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.41, ALogP 3.93, HBA 5, HBD 1, PSA 77.62, QED 0.38
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1cccc(F)c1
InChIKey: RAUYTJLQISREEJ-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 255.25, ALogP 2.95, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(NC(=O)c2ccco2)nc1
InChIKey: GHRFBZFIFYIEKN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 287.32, ALogP 2.91, HBA 4, HBD 2, PSA 84.23, QED 0.91
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1Br
InChIKey: ANVKONNLYQQYNM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 463.72, ALogP 5.6, HBA 4, HBD 2, PSA 80.57, QED 0.5
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)o1)Oc1ccccc1
InChIKey: QYVVQOBPBZCRPZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.34, ALogP 2.83, HBA 7, HBD 0, PSA 78.11, QED 0.41
Compound (SMILES): CCc1ccc(C2=NN=C(Nc3cccc(S(=O)(=O)N(C)C)c3)SC2)cc1
InChIKey: KHWOFOKQCKHWOQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.55, ALogP 3.42, HBA 6, HBD 1, PSA 74.13, QED 0.83
Compound (SMILES): Cc1c(C(S)=Nc2ccccc2)cnn1-c1ccccc1
InChIKey: CYYMTAMKAQPVIJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 293.4, ALogP 4.19, HBA 3, HBD 1, PSA 30.18, QED 0.44
Compound (SMILES): Cc1ccccc1NCC(=O)c1ccc(Br)cc1
InChIKey: GBEWQLSLKACAHE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 8619 nM (pChEMBL 5.070000171661377)
Descriptors: MW 304.19, ALogP 4.05, HBA 2, HBD 1, PSA 29.1, QED 0.86