lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cncc3sc(C(N)=O)cc23)cc1
InChIKey: OIDZQWOKVFYZSD-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 332.41, ALogP 2.47, HBA 5, HBD 1, PSA 90.12, QED 0.8
Compound (SMILES): Nc1cc2nc(-c3ccccc3)cn2cn1
InChIKey: TVMNBJGPUXIPFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 210.24, ALogP 1.98, HBA 4, HBD 1, PSA 56.21, QED 0.67
Compound (SMILES): Cc1nonc1C(=O)N/N=C/c1cccc(O)c1
InChIKey: FVOULDWNCQZOCW-WUXMJOGZSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 246.23, ALogP 0.85, HBA 6, HBD 2, PSA 100.61, QED 0.62
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1OC
InChIKey: QYNZNAFLRZIXLD-QGMBQPNBSA-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 376.33, ALogP 1.09, HBA 8, HBD 2, PSA 145.3, QED 0.4
Compound (SMILES): CCNC(=S)N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1
InChIKey: FKGCTGLNBROWLH-WOJGMQOQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.58, ALogP 3.68, HBA 6, HBD 2, PSA 52.55, QED 0.47
Compound (SMILES): CNC(=S)N/N=C/c1cccc(OCc2ccccc2F)c1
InChIKey: KCQPDOMZKZHYEG-VXLYETTFSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 317.39, ALogP 2.83, HBA 3, HBD 2, PSA 45.65, QED 0.51
Compound (SMILES): CC(=O)n1ncc2cc(N)ccc21
InChIKey: ZDDSNBRCOKAKNO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 175.19, ALogP 1.28, HBA 4, HBD 1, PSA 60.91, QED 0.61
Compound (SMILES): CCCCC#Cc1ccc(CN2CC(C(=O)O)C2)cc1
InChIKey: OHRHYISISMGRCN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 271.36, ALogP 2.74, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: CPRAGQJXBLMUEL-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1A1
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.45, ALogP 3.01, HBA 6, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): CCOC(=O)c1cc(-c2csc(N/N=C/c3ccccc3Cl)n2)on1
InChIKey: GSDZLUMHZKOECN-QGMBQPNBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.83, ALogP 4.07, HBA 8, HBD 1, PSA 89.61, QED 0.4
Compound (SMILES): C=CCOc1c(OC)cc(/C=N/Nc2cccc(C(=O)O)c2)c(Br)c1Br
InChIKey: GCYQPDDPCSUMOY-UFFVCSGVSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 484.14, ALogP 4.93, HBA 5, HBD 2, PSA 80.15, QED 0.32
Compound (SMILES): CN(C)C(=O)C=Cc1ccc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)n[nH]c12
InChIKey: AUOYWLMHWSCDQP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 508.5, ALogP 5.58, HBA 4, HBD 4, PSA 116.14, QED 0.26
Compound (SMILES): CCOc1ccc(/C(C)=N/NC(=O)C(OC)c2ccccc2)cc1
InChIKey: JULIPSHVXUHMQO-XSFVSMFZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.4, ALogP 3.31, HBA 4, HBD 1, PSA 59.92, QED 0.63
Compound (SMILES): O=C(Nc1ccc2cn[nH]c2c1)c1ccc(Cl)cc1
InChIKey: JXINXBYTGKRURK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.71, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): C=CCN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccc(OC)c(OC)c4)nn3c2=O)c2ccccc21
InChIKey: KALPRWNQUZFSTA-MRCUWXFGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 488.53, ALogP 1.57, HBA 9, HBD 0, PSA 103.1, QED 0.38
Compound (SMILES): O=C(N/N=C/c1cccc2cccnc12)[C@H]1C[C@@H]1c1ccccc1
InChIKey: URXMUFGGIANMSU-HWPLOXAPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.38, ALogP 3.49, HBA 3, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): Cc1ccsc1/C=N/n1c(S)nnc1-c1cc(-c2ccccc2)[nH]n1
InChIKey: JYXBPKCFOJNZEJ-VCHYOVAHSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 366.48, ALogP 3.88, HBA 7, HBD 2, PSA 71.75, QED 0.43
Compound (SMILES): COc1cccc(/C=N/N=C(\N)c2nonc2N)c1O
InChIKey: HWKFTMMZUDOVEJ-LHHJGKSTSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 276.26, ALogP 0.11, HBA 8, HBD 3, PSA 145.14, QED 0.41
Compound (SMILES): CC(=O)OC1CC2(C)/C(=N\O)CCC2C2CCc3cc(O)ccc3C12.CCO
InChIKey: HIFMMUFCQMJPMC-WIPIHYDQSA-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) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  604.57 nM (pChEMBL 6.218999862670898)
Descriptors: MW 343.42, ALogP 3.62, HBA 5, HBD 2, PSA 79.12, QED 0.46
Compound (SMILES): COc1cncc(C=Cc2ccncc2)c1
InChIKey: UPWCZNHPRXLPCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 212.25, ALogP 2.66, HBA 3, HBD 0, PSA 35.01, QED 0.78
Compound (SMILES): CCN(C)c1ccc(/C=N\n2nnnc2N)cc1
InChIKey: LBMZEIPRUNRSFQ-JYRVWZFOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 245.29, ALogP 0.59, HBA 7, HBD 1, PSA 85.22, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(NC(=O)c3csc4ncnc(N)c34)cc2)cc1
InChIKey: NZVDDFRUBIEKLV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 418.48, ALogP 4.48, HBA 6, HBD 4, PSA 122.03, QED 0.39
Compound (SMILES): NC(=O)c1cnn2c(-c3ccccc3)ccnc12
InChIKey: NIEIVFHQPZKLEN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 238.25, ALogP 1.5, HBA 4, HBD 1, PSA 73.28, QED 0.73
Compound (SMILES): CC(=O)N1CCN(C2CCC(n3nc(-c4ccc(NC(=O)c5cc6ccccc6n5C)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: GXJSLIOOPZRPEV-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 591.72, ALogP 4.47, HBA 9, HBD 2, PSA 127.2, QED 0.31
Compound (SMILES): O=C(O)c1ccc(N/N=C/C2=C(N3CCOCC3)/C(=C\c3ccccc3)CC2)cc1
InChIKey: JKGHEBZJPBMGTF-NGQWCWHYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.48, ALogP 4.25, HBA 5, HBD 2, PSA 74.16, QED 0.56
Compound (SMILES): COc1ccccc1NC(=O)c1c(/N=C/c2c(O)ccc3ccccc23)cnn1C
InChIKey: FPVBAVVATBTESR-ZMOGYAJESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 400.44, ALogP 4.29, HBA 6, HBD 2, PSA 88.74, QED 0.49
Compound (SMILES): NCCO/C=C/C(N)C(=O)O
InChIKey: USGUVNUTPWXWBA-HNQUOIGGSA-N
Target: 1-aminocyclopropane-1-carboxylate synthase 5 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q37001
Assay: Inhibition of Arabidopsis thaliana recombinant ACS5 expressed in Escherichia coli (BL21) assessed as oxidation of ACC to ethylene preincubated for 30 min measured after 10 min by gas chromatography
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 160.17, ALogP -1.11, HBA 4, HBD 3, PSA 98.57, QED 0.35
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)c2ccccc2Cl)cc1
InChIKey: ODBFMYPSIIDVQV-YBFXNURJSA-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 300.79, ALogP 4.23, HBA 2, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NC(N)=O)o1
InChIKey: UTTQLKOMYHTDIN-VIZOYTHASA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.26, ALogP 1.87, HBA 6, HBD 2, PSA 132.99, QED 0.49
Compound (SMILES): COc1ccc(CC(=O)N/N=C(\C)c2ccccn2)cc1
InChIKey: GCJHNCNDWNICCM-LDADJPATSA-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 283.33, ALogP 2.17, HBA 4, HBD 1, PSA 63.58, QED 0.68
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCCCC2)o1)c1ccccc1[N+](=O)[O-]
InChIKey: AUBLAYUXVWSLCR-LDADJPATSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.36, ALogP 2.94, HBA 6, HBD 1, PSA 100.98, QED 0.51
Compound (SMILES): Cc1c(O)ccc2c1CCCC2=NNC(=O)Cc1cccc2ccccc12
InChIKey: SIIYWGTUMQUUKJ-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 358.44, ALogP 4.25, HBA 3, HBD 2, PSA 61.69, QED 0.69
Compound (SMILES): Oc1ccc(Br)cc1/C=N/c1cccn2cc(-c3ccccc3)nc12
InChIKey: RNFBNZKVTPGHIR-WSDLNYQXSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.26, ALogP 5.22, HBA 4, HBD 1, PSA 49.89, QED 0.49
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccc(N3CCCC3=O)cc2)c1
InChIKey: CDRMNEWZJATSPM-DEDYPNTBSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 337.38, ALogP 2.59, HBA 4, HBD 1, PSA 71, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)C(C)(C)C)cc1OC
InChIKey: DUOQAPIZFRFCLJ-VQHVLOKHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.32, ALogP 3.33, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): Cc1ccc(/C=c2\sc3nc(-c4cccnc4)nn3c2=O)cc1
InChIKey: KANJSVWVXMMXSC-ZROIWOOFSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.38, ALogP 2.07, HBA 6, HBD 0, PSA 60.15, QED 0.57
Compound (SMILES): Cc1nnc(C(C#N)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)o1
InChIKey: OEQNGEPOBUWCDW-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  435 nM (pChEMBL 6.361999988555908)
Descriptors: MW 391.82, ALogP 3.45, HBA 7, HBD 0, PSA 97.6, QED 0.53
Compound (SMILES): CCn1/c(=N/C(=O)CSC(C)=O)sc2ccccc21
InChIKey: CGPGIAUKAXAHHO-YPKPFQOOSA-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 294.4, ALogP 2.43, HBA 5, HBD 0, PSA 51.43, QED 0.87
Compound (SMILES): CC1(C)C2CCC(C2)C1C/C=N/NC(N)=S
InChIKey: JRBXNCWJGKFUMH-MKMNVTDBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 239.39, ALogP 2.27, HBA 2, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): Cc1cccc(/N=C/c2cc(Br)cc(Cl)c2O)c1
InChIKey: YLCMSTCJJFKXLY-CAOOACKPSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 324.61, ALogP 4.87, HBA 2, HBD 1, PSA 32.59, QED 0.79
Compound (SMILES): COc1ccc(N(CC(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIKey: JPDMILCZHPOQOV-MUFRIFMGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 583.02, ALogP 5.17, HBA 8, HBD 1, PSA 144.35, QED 0.15
Compound (SMILES): CCCC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C1CCCC1
InChIKey: OBBFYFVKKMVSJX-MRCUWXFGSA-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 384.51, ALogP 4.03, HBA 6, HBD 1, PSA 67.98, QED 0.79
Compound (SMILES): Oc1cccc(-c2c[nH]c3ncccc23)c1
InChIKey: IJDOJHVYSNOODH-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 210.24, ALogP 2.94, HBA 2, HBD 2, PSA 48.91, QED 0.65
Compound (SMILES): CCCn1c(=C(C#N)C#N)s/c(=C2\C=Cc3ccccc3N2CC)c1=O
InChIKey: GGPGSIWZJAHUDJ-ISLYRVAYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 362.46, ALogP 2.18, HBA 6, HBD 0, PSA 72.82, QED 0.84
Compound (SMILES): Cc1ccc(/C=N/c2sc(Cc3ccccc3)c(C)c2C(N)=O)o1
InChIKey: WLNSNZAFLJNLGK-SRZZPIQSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.43, ALogP 4.4, HBA 4, HBD 1, PSA 68.59, QED 0.7
Compound (SMILES): COc1ccc(C(=O)C=CNNC(=O)c2ccc(Cl)cc2)cc1
InChIKey: YHYJVCWQFZBUIQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.77, ALogP 2.98, HBA 4, HBD 2, PSA 67.43, QED 0.49
Compound (SMILES): N/C(=N\OC(=O)c1ccc2ccccc2c1)c1ccc(I)cc1
InChIKey: JJNGRBZPWQVNPY-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 416.22, ALogP 3.92, HBA 3, HBD 1, PSA 64.68, QED 0.23
Compound (SMILES): CN(C)CC(=O)Nc1n[nH]c2cc(-c3cn(Cc4ccccc4)nn3)ccc12
InChIKey: UIZGOEDLEJDOIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK17A
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 375.44, ALogP 2.37, HBA 6, HBD 2, PSA 91.73, QED 0.54
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1O
InChIKey: JOSOUQLGXHXQDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.24, ALogP 1.89, HBA 4, HBD 2, PSA 94.91, QED 0.82
Compound (SMILES): O=C(CNc1cccc2ccccc12)N/N=C/C(Br)=C/c1ccccc1
InChIKey: WSOPHSWWJIGLAG-ZRLAZVNZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 408.3, ALogP 4.79, HBA 3, HBD 2, PSA 53.49, QED 0.46
Compound (SMILES): NC(COc1cncc(-c2cc3cnccc3s2)c1)Cc1c[nH]c2ccccc12
InChIKey: IPKHSYHXXAIZDD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 400.51, ALogP 4.79, HBA 5, HBD 2, PSA 76.82, QED 0.43
Compound (SMILES): COc1cccc(NC(=S)N/N=C2\CC(C)(C)Oc3ccc(O)cc32)c1
InChIKey: ZNIKCXKYWGYYMM-LTGZKZEYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.46, ALogP 3.65, HBA 5, HBD 3, PSA 75.11, QED 0.56
Compound (SMILES): CC(C)(CO)c1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4occn34)nn12
InChIKey: KOZOJNNVQMRVIW-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 410.38, ALogP 3.25, HBA 8, HBD 1, PSA 93.75, QED 0.49
Compound (SMILES): COCCOC1CCC(n2nc(-c3ccc(Nc4nc5cc(Br)cc(C)c5o4)cc3)c3c(N)ncnc32)CC1
InChIKey: LDGFTLHOBZCPLF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 592.5, ALogP 6.18, HBA 10, HBD 2, PSA 126.14, QED 0.2
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(/N=c2\ssc3c2-c2ccc(C)cc2NC3(C)C)cc1
InChIKey: GAPDTQWGOZDMDT-XDOYNYLZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.62, ALogP 4.5, HBA 7, HBD 2, PSA 87.63, QED 0.56
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-]
InChIKey: HCCQCKXHCWBSHF-VULFUBBASA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 554.97, ALogP 4.69, HBA 9, HBD 3, PSA 168.82, QED 0.15
Compound (SMILES): Nc1ncnc2sccc12
InChIKey: DYTQGJLVGDSCLF-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MST1R
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 151.19, ALogP 1.27, HBA 4, HBD 1, PSA 51.8, QED 0.62
Compound (SMILES): COc1cccc(C=C2SC(=Nc3ccccc3)NC2=O)c1
InChIKey: VGURQCQNQDZAOF-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 310.38, ALogP 3.59, HBA 4, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): CN(C)c1ccc(/C=N/Nc2cccc(C(=O)O)c2)cc1
InChIKey: VJJXVBDYMKJSQJ-GZTJUZNOSA-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 283.33, ALogP 2.9, HBA 4, HBD 2, PSA 64.93, QED 0.65
Compound (SMILES): N#Cc1c(/N=C/C2C(=O)NC(=S)NC2=O)sc2c1CCCC2
InChIKey: SDHALMBSHBDFHX-OMCISZLKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.41, ALogP 1.35, HBA 6, HBD 2, PSA 94.35, QED 0.49
Compound (SMILES): O=[N+]([O-])c1c(O)oc2ccccc2/c1=N\c1ccccc1
InChIKey: OFQOLACGZVDJDA-DTQAZKPQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 282.26, ALogP 3.28, HBA 5, HBD 1, PSA 88.87, QED 0.58
Compound (SMILES): CC/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: GQDGOHVEZIYAJL-BMRADRMJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 269.3, ALogP 3.82, HBA 4, HBD 1, PSA 67.53, QED 0.51
Compound (SMILES): Clc1cc(-c2c[nH]c3ncccc23)ncn1
InChIKey: YGUMGYOBTNGZKS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 230.66, ALogP 2.67, HBA 3, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): COc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccccc1F
InChIKey: DWEHQOULYWLDKU-DNTJNYDQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.28, ALogP 3.34, HBA 4, HBD 2, PSA 68.87, QED 0.43
Compound (SMILES): CC(=O)Nc1sc(N/N=C\c2ccccc2Cl)nc1-c1cccs1
InChIKey: UGEVKEQAVXQQIO-NVMNQCDNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.89, ALogP 4.93, HBA 6, HBD 2, PSA 66.38, QED 0.49
Compound (SMILES): Cc1cnc(Nc2nc(NC(C)C)ncc2Br)s1
InChIKey: QCOULMVHIHJKFY-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.24, ALogP 3.57, HBA 6, HBD 2, PSA 62.73, QED 0.9
Compound (SMILES): CS(=O)(=O)c1cccc(C(=O)Nc2nc3ccccc3n2CCCO)c1
InChIKey: XWHCBQFKEIKORX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.43, ALogP 2.07, HBA 6, HBD 2, PSA 101.29, QED 0.69
Compound (SMILES): O=C(N/N=C/c1cccc(Br)c1)c1ccc(N2CCCC2=O)cc1
InChIKey: GUKKIGYAPSDKOF-UDWIEESQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.25, ALogP 3.34, HBA 3, HBD 1, PSA 61.77, QED 0.65
Compound (SMILES): Cc1cc(C)cc(/N=C/c2ccc([N+](=O)[O-])s2)c1
InChIKey: SITBMQSCSLWFPR-RIYZIHGNSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 260.32, ALogP 4.02, HBA 4, HBD 0, PSA 55.5, QED 0.48
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)c2c(C)nc3scc(C)n3c2=O)cc1
InChIKey: XNXOXQSODQKKKH-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 377.45, ALogP 2.38, HBA 7, HBD 1, PSA 97.61, QED 0.7
Compound (SMILES): C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(S(N)(=O)=O)ccc21
InChIKey: WTVJZMIODVQLNU-SGEDCAFJSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 566.69, ALogP 2.47, HBA 7, HBD 1, PSA 131.9, QED 0.37
Compound (SMILES): CCn1c(SCC(=O)N/N=C/C=C/c2ccco2)nc2ccccc21
InChIKey: PPHVBWSUSWHLMJ-SPJXWURQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.44, ALogP 3.56, HBA 6, HBD 1, PSA 72.42, QED 0.4
Compound (SMILES): C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1ccccc1O
InChIKey: LDCXXHWSEKXUOB-XNTDXEJSSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.28, ALogP 3.14, HBA 5, HBD 2, PSA 87.76, QED 0.51
Compound (SMILES): COc1cc(C=C2SC(=S)NC2=O)ccc1O
InChIKey: OWXPWWRBBBGOLO-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 267.33, ALogP 1.89, HBA 5, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): O=C(CCl)/N=c1\sccn1Cc1cccc2ccccc12
InChIKey: UWMDLXSQGLERIU-VLGSPTGOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.81, ALogP 3.42, HBA 3, HBD 0, PSA 34.36, QED 0.68
Compound (SMILES): COc1ccc(/C=c2\s/c(=C(/C#N)C(=O)NCc3ccco3)n(-c3ccccc3)c2=O)cc1
InChIKey: FIZFDMQYBXRJJQ-RXGDTHHRSA-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 457.51, ALogP 2.32, HBA 7, HBD 1, PSA 97.26, QED 0.48
Compound (SMILES): O=C(N/N=C/C(Br)=C/c1ccccc1)c1ccncc1
InChIKey: KIVRJAPVORJLJS-FJYMYNMMSA-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 330.19, ALogP 3.23, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c(=O)n(C)c1
InChIKey: WHRCWROQSJHEBV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 579.7, ALogP 5.52, HBA 7, HBD 2, PSA 105.56, QED 0.31
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)c2ccc3[nH]cnc3c2)c1O
InChIKey: DGINVZUFCNYOKJ-UFFVCSGVSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.35, ALogP 2.76, HBA 4, HBD 3, PSA 90.37, QED 0.38
Compound (SMILES): CC(=O)Nc1c(C(N)=O)sc2ccc(Cl)c(Cl)c12
InChIKey: DBKQWGCVGCVPIP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 303.17, ALogP 3.27, HBA 3, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4nc(N)nc(N)c34)cc2)c1
InChIKey: RAPYFGJGASETOS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.47, ALogP 4.48, HBA 6, HBD 4, PSA 118.95, QED 0.41
Compound (SMILES): O=C(/C=C1\C(=O)Nc2ccccc21)/C=C1\C(=O)Nc2ccccc21
InChIKey: VBCWZUFGYNWZTE-TYPNBTCFSA-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 316.32, ALogP 2.63, HBA 3, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1
InChIKey: GLVOWFRZPXLKBK-XBIUPKCFSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 5168.2 nM (pChEMBL 5.289999961853027)
Descriptors: MW 1246.66
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)c2c(N)noc12
InChIKey: UXQLMVSZSYZFID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LYN
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 458.4, ALogP 5.63, HBA 6, HBD 3, PSA 111.64, QED 0.36
Compound (SMILES): Oc1ccccc1/C=N/NC(=S)NCCc1ccccc1
InChIKey: GGSDCXNQBXWGLZ-LDADJPATSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 299.4, ALogP 2.43, HBA 3, HBD 3, PSA 56.65, QED 0.45
Compound (SMILES): COCCCNC(=S)N/N=C/c1ccc(N(C)C)cc1
InChIKey: DKXHROBSCZJNTE-LFIBNONCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.42, ALogP 1.59, HBA 4, HBD 2, PSA 48.89, QED 0.35
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCN5CCCC5)cnc(N)c34)cc2)c1
InChIKey: LGHBDVLAHHANMX-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 481.63, ALogP 5.95, HBA 5, HBD 3, PSA 83.28, QED 0.31
Compound (SMILES): CN(C)c1ccc(/C=N/c2ccccc2C(N)=O)cc1
InChIKey: SAVMTFSFHVYYDQ-WOJGMQOQSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 267.33, ALogP 2.6, HBA 3, HBD 1, PSA 58.69, QED 0.87
Compound (SMILES): O=C(O)c1ccc(/C=N/NC(=O)c2cc(-c3ccc4c5c(cccc35)CC4)[nH]n2)cc1
InChIKey: LASJNALMRRKSKO-DHRITJCHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.43, ALogP 3.79, HBA 4, HBD 3, PSA 107.44, QED 0.34
Compound (SMILES): COc1ccccc1C(=O)/N=c1\sc2c(C)ccc(OC)c2n1C
InChIKey: AWOZYKLUZKAXEA-HNENSFHCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.42, ALogP 3.31, HBA 5, HBD 0, PSA 52.82, QED 0.73
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)o1
InChIKey: QZUQQKKIZKXEFM-CIAFOILYSA-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 417.87, ALogP 3.81, HBA 5, HBD 2, PSA 100.77, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2cc3ccccc3s2)n(-c2ccc(OCC(=O)O)cc2)n1
InChIKey: LJSRHOUVQCJACV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.53, ALogP 5.1, HBA 6, HBD 2, PSA 93.45, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)N/N=C(\CC(C)C)c2ccccc2)cc1
InChIKey: YLMSDVHSLHREPW-CZIZESTLSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 294.4, ALogP 4.18, HBA 2, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): Cc1cc(C(=O)N/N=C\C(Br)=C\c2ccccc2)c(C)o1
InChIKey: SQJMGMJPOZKFGT-CAAMVKPLSA-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 347.21, ALogP 4.05, HBA 3, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): Nc1ccc(-c2cncc(OCC(N)Cc3c[nH]c4ccccc34)c2)cc1C(=O)c1cccc(Cl)c1
InChIKey: JMSLHIHVUFAAJQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 497, ALogP 5.65, HBA 5, HBD 3, PSA 107.02, QED 0.19
Compound (SMILES): NC(=O)c1ccc2nc(-c3ccc([N+](=O)[O-])o3)cn2c1
InChIKey: ZGDYBJXDIXVTLV-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 272.22, ALogP 1.6, HBA 6, HBD 1, PSA 116.67, QED 0.57
Compound (SMILES): S=C(NCCN1CCOCC1)N/N=C/c1cccs1
InChIKey: GQOBKWXOUULRMU-GXDHUFHOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.44, ALogP 0.88, HBA 5, HBD 2, PSA 48.89, QED 0.48
Compound (SMILES): COc1cccc(NC(=O)N2CCC(c3nc4c(C(N)=O)cccc4[nH]3)CC2)c1
InChIKey: UCLBDUZAAUTHBW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.45, ALogP 3.08, HBA 4, HBD 3, PSA 113.34, QED 0.63
Compound (SMILES): C/C(=N\NC(=S)Nc1ccccc1)C1Cc2ccccc2C(=O)O1
InChIKey: LVWDGRHUAJXZKL-UDWIEESQSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.42, ALogP 3.13, HBA 4, HBD 2, PSA 62.72, QED 0.39
Compound (SMILES): OC1CCN(c2ncnc3[nH]cc(-c4ccccc4)c23)CC1
InChIKey: FONINLXADYUZFI-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 294.36, ALogP 2.59, HBA 4, HBD 2, PSA 65.04, QED 0.76
Compound (SMILES): NC(=O)c1csc2c1NCCC2=O
InChIKey: LCXGDFFDLBKSKV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 196.23, ALogP 0.85, HBA 4, HBD 2, PSA 72.19, QED 0.7
Compound (SMILES): COc1cc(/C=N/Nc2snc(SC)c2C#N)ccc1O
InChIKey: LKDQGZNNTKLSOR-VIZOYTHASA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.4, ALogP 2.9, HBA 8, HBD 2, PSA 90.53, QED 0.5
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(C3c4ccccc4Oc4ccccc43)c2=O)cc1
InChIKey: FJEZSQVSLDYNAF-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 5. (Class of assay: confirmatory) 
Measurement: IC50  3110 nM (pChEMBL 5.506999969482422)
Descriptors: MW 432.86, ALogP 5.44, HBA 6, HBD 0, PSA 62.58, QED 0.38