lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCO3)ccc1OCc1c(C)noc1C
InChIKey: RHXYZSQLVFDCMJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 468.46, ALogP 3.79, HBA 9, HBD 1, PSA 118.35, QED 0.49
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1Cc1ccccc1F
InChIKey: FJJBECZXCHAOKU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 235.22, ALogP 2.29, HBA 4, HBD 0, PSA 60.96, QED 0.61
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc4c(c3)CCCN4Cc3ccccc3)C2=O)c1
InChIKey: SSMGYNZJSLEFLZ-JJIBRWJFSA-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 451.53, ALogP 4.61, HBA 4, HBD 1, PSA 69.72, QED 0.46
Compound (SMILES): CCC(=O)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1
InChIKey: OZDRURGXEDBMQV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.34, ALogP 4.03, HBA 3, HBD 2, PSA 71.34, QED 0.76
Compound (SMILES): COc1ccc(OCCCC(=O)Nc2nnc(C3CCCO3)s2)cc1
InChIKey: ITUXQRZZHVSWQY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.44, ALogP 3.2, HBA 7, HBD 1, PSA 82.57, QED 0.73
Compound (SMILES): CC1CCc2c(C(=O)Nc3cccc(-c4nn[nH]n4)c3)csc2C1
InChIKey: SWUIXMKMPSGZMS-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 29886 nM (pChEMBL 4.53000020980835)
Descriptors: MW 339.42, ALogP 3.31, HBA 5, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1
InChIKey: HPVJLRBJHFUZCV-IBGZPJMESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 482.54, ALogP 3.79, HBA 5, HBD 3, PSA 113.18, QED 0.31
Compound (SMILES): CCn1c(=S)[nH]c2sc3c(c2c1=O)CCCCC3
InChIKey: LCZHFPBORGBNNM-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 280.42, ALogP 3.41, HBA 4, HBD 1, PSA 37.79, QED 0.64
Compound (SMILES): O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccccc1
InChIKey: SFUACOHPUAVVFQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 442.47, ALogP 3.43, HBA 5, HBD 1, PSA 84.94, QED 0.63
Compound (SMILES): Cc1sc2nc(CN(CCc3ccccc3)C(=O)c3ccco3)nc(O)c2c1C
InChIKey: RKJBQNYFTBIWNI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.5, ALogP 4.49, HBA 6, HBD 1, PSA 79.46, QED 0.51
Compound (SMILES): COc1cc(CN2CCC(C(N)=O)CC2)ccc1OCc1ccccc1.O=C(O)C(=O)O
InChIKey: QSZXBLARPSNFPT-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 354.45, ALogP 2.97, HBA 4, HBD 1, PSA 64.79, QED 0.83
Compound (SMILES): COc1ccc(-c2oc(NC(=O)CSc3nc[nH]n3)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIKey: XKKABNVXLIYBMP-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 461.5, ALogP 4.35, HBA 8, HBD 2, PSA 126.06, QED 0.37
Compound (SMILES): CCc1cc2c(=O)n(CCC(C)C)c(=S)[nH]c2s1
InChIKey: DVQAGGSBKSJPCJ-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 282.43, ALogP 3.73, HBA 4, HBD 1, PSA 37.79, QED 0.87
Compound (SMILES): CCCC(=O)Nc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1N1CCCCC1
InChIKey: CPJMJRGTZQTVJX-UHFFFAOYSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 404.51, ALogP 4.33, HBA 5, HBD 1, PSA 67.23, QED 0.69
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1OCC(=O)O)CCCC3
InChIKey: FTBHKKHEQGNRJP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.3, ALogP 2.14, HBA 5, HBD 1, PSA 85.97, QED 0.87
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2)c1
InChIKey: JBWKRJKNGKWQKW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.47, ALogP 3.42, HBA 8, HBD 1, PSA 91.8, QED 0.6
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: ZFJVXSLVRYYZGX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 396.4, ALogP 2.13, HBA 6, HBD 0, PSA 77.54, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)Nc1cccc(Cl)c1
InChIKey: MCBWVRAYBKNFMP-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 458.92, ALogP 4.47, HBA 5, HBD 2, PSA 93.73, QED 0.59
Compound (SMILES): Cc1ccc(NC(S)=NCC23C=CC(O2)C2C(=O)N(c4ccc(C)cc4)C(=O)C23)cc1
InChIKey: UAKHLGWRPMSYGS-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 433.53, ALogP 3.51, HBA 4, HBD 2, PSA 71, QED 0.25
Compound (SMILES): C=CCN(c1ccc(C(=O)N2CCCC2)cc1)S(C)(=O)=O
InChIKey: OADFJTNUPAOSKG-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 308.4, ALogP 1.87, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CCOC(=O)c1cc(CC)sc1N1C(=O)CC(Sc2ccccc2C(=O)O)C1=O
InChIKey: CRRJBMRWQSJCDD-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.51, ALogP 3.61, HBA 7, HBD 1, PSA 100.98, QED 0.53
Compound (SMILES): O=C(Oc1cccccc1=O)c1ccccc1
InChIKey: ZTPMGAMUGQNJMP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 226.23, ALogP 2.27, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)no1
InChIKey: DROFHZDVVSRNQL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 462.56, ALogP 2.29, HBA 9, HBD 1, PSA 123.22, QED 0.53
Compound (SMILES): CCOC(=O)[C@@]1(C#N)C(c2ccc(Cl)c(Cl)c2)[C@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21
InChIKey: SHYFJMRMOTUTMX-HDLAMYINSA-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 448.31, ALogP 2.73, HBA 6, HBD 1, PSA 113.49, QED 0.69
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: DSPMBUUOYNEQSW-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 571.08, ALogP 3.79, HBA 8, HBD 1, PSA 110.6, QED 0.27
Compound (SMILES): CC1=NCCN1S(=O)(=O)c1ccc(Br)c(C)c1
InChIKey: VPYFTZFZZPAUKX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.21, ALogP 2.18, HBA 3, HBD 0, PSA 49.74, QED 0.84
Compound (SMILES): COc1ccc(/C=C(/CC(=O)Nc2ccccc2)c2nc3ccccc3s2)cc1
InChIKey: HHHUVZZGCKJAIC-SDXDJHTJSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.5, ALogP 5.87, HBA 4, HBD 1, PSA 51.22, QED 0.44
Compound (SMILES): CCN(CC)c1nc(C)c(C(S)=Nc2cc([N+](=O)[O-])ccc2Cl)s1
InChIKey: DKCVZWQRTVXRGB-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 = 24807 nM (pChEMBL 4.610000133514404)
Descriptors: MW 384.91, ALogP 4.87, HBA 6, HBD 1, PSA 71.63, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)CC2SC(=N)N(c3ccccc3)C2=O)c(OC)c1
InChIKey: HTUBGENRNXQHFQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.45, ALogP 3.12, HBA 6, HBD 2, PSA 91.72, QED 0.8
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc1ccc(C)cc1
InChIKey: LUGXRZOUOFGUPT-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 375.45, ALogP 3.53, HBA 6, HBD 1, PSA 73.86, QED 0.59
Compound (SMILES): Oc1cc(CSc2ccc(Cl)cc2)nc2ncnn12
InChIKey: TWKNBBJTHSIBOG-UHFFFAOYSA-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 292.75, ALogP 2.78, HBA 6, HBD 1, PSA 63.31, QED 0.75
Compound (SMILES): Cc1cc2cc(CN=C(S)NCc3ccccc3)ccc2n1C
InChIKey: LEQLIZOPUUBOQK-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 323.47, ALogP 4.06, HBA 2, HBD 2, PSA 29.32, QED 0.42
Compound (SMILES): C=CCOC(=O)C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: SEFGYUOWUVGJBJ-IRLDBZIGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.49, ALogP 4.25, HBA 5, HBD 1, PSA 64.99, QED 0.53
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCN2CCN(C)CC2)c(C(=O)OCC)c1C
InChIKey: REHCVGCBRGSYMC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.52, ALogP 1.99, HBA 8, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): COc1cccc(NC(S)=NCc2ccccc2)c1
InChIKey: CBQPHBHZJCQWHA-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 272.37, ALogP 3.59, HBA 2, HBD 2, PSA 33.62, QED 0.51
Compound (SMILES): O=C(OCC(=O)N1CCOCC1)c1cccc(F)c1
InChIKey: VENAVNSFAMZRRX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 267.26, ALogP 0.84, HBA 4, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): COc1cc(CN2CCN(c3cccc(C)c3C)CC2)cc(OC)c1O
InChIKey: FMKSCNHGTVSCMD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.47, ALogP 3.35, HBA 5, HBD 1, PSA 45.17, QED 0.89
Compound (SMILES): O=C1N/C(=C/c2cccn2-c2ccccc2)C(=O)N1Cc1ccc(F)cc1
InChIKey: UHPLYHSPQVSQMI-CPNJWEJPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.38, ALogP 3.71, HBA 3, HBD 1, PSA 54.34, QED 0.57
Compound (SMILES): COCC1CCN(Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)C1
InChIKey: GAYIHJJBXFHGHP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 438.96, ALogP 3.65, HBA 5, HBD 0, PSA 50.08, QED 0.61
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)c1
InChIKey: MJAGJNUCLJYXDN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.46, ALogP 4.02, HBA 6, HBD 1, PSA 69.68, QED 0.67
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CCC(=O)N2CC(C)Oc3ccc(C)cc32)CC1
InChIKey: GUBRISNWFOJPTP-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 417.51, ALogP 2.63, HBA 5, HBD 1, PSA 88.18, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)N=C(N)Nc2nc(C)c3cc(C)ccc3n2)cc1
InChIKey: LHTSRIHTENSQGC-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 369.45, ALogP 2.67, HBA 4, HBD 2, PSA 110.33, QED 0.54
Compound (SMILES): Cc1ccccc1CN(C)CC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1
InChIKey: DCPHQBXEFQEJIJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.57, ALogP 3.89, HBA 4, HBD 1, PSA 69.72, QED 0.58
Compound (SMILES): CCN1CCN(C(=O)c2cc3cc4ccc(OC)cc4nc3s2)CC1
InChIKey: TYVFKFLXRZCYEM-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 355.46, ALogP 3.24, HBA 5, HBD 0, PSA 45.67, QED 0.72
Compound (SMILES): COCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)C1c1ccco1
InChIKey: WKNLNKFAHGYOLG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.36, ALogP 2.51, HBA 6, HBD 1, PSA 89.21, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: GXFSGKQBMVFDCW-VZUCSPMQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.48, ALogP 3.56, HBA 5, HBD 2, PSA 94.91, QED 0.45
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccc(COc4c(C)cccc4Cl)o3)C2SC1
InChIKey: YNXTZYIYTKKIAZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 520.95, ALogP 2.74, HBA 8, HBD 2, PSA 135.38, QED 0.4
Compound (SMILES): COP(=O)(OC)C(Nc1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: ZCJCKMMYABBXDX-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 350.31, ALogP 4.5, HBA 6, HBD 1, PSA 90.7, QED 0.45
Compound (SMILES): Cc1nn(C)c(C)c1C(C)NC(=O)c1cc(COc2ccc(F)c(F)c2)on1
InChIKey: HILJRULFIFFRTI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.39, ALogP 3.37, HBA 6, HBD 1, PSA 82.18, QED 0.7
Compound (SMILES): CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(C)C4)cc2)CC(C)O1
InChIKey: VGKHOORPLZDJIR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 492.62, ALogP 1.89, HBA 7, HBD 2, PSA 122.04, QED 0.66
Compound (SMILES): Cc1cc(C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)c(C)n1CC1CCCO1
InChIKey: HBDLOIODVQGDTQ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.43, ALogP 2.78, HBA 8, HBD 0, PSA 109.26, QED 0.35
Compound (SMILES): N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: NNGDUQOBIRSCIM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 420.49, ALogP 3.08, HBA 7, HBD 1, PSA 97.29, QED 0.52
Compound (SMILES): CCn1c(C2CC(=O)N(c3cc(C)cc(C)c3)C2)nc2ccccc21
InChIKey: UGAKFONVINDLDV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.44, ALogP 4.19, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)NC1CCCCC1C
InChIKey: MJZHXIZWTIHABN-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 = 10 nM (pChEMBL 8)
Descriptors: MW 487.67, ALogP 3.9, HBA 7, HBD 2, PSA 98.14, QED 0.47
Compound (SMILES): CCCC(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC(C)c3ccccc3)c2)CC1
InChIKey: HKLDEQIBNVTKDL-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 396.49, ALogP 4.22, HBA 5, HBD 1, PSA 78.72, QED 0.56
Compound (SMILES): CSc1nc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2s1
InChIKey: QMQABQXIAYHMSX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.39, ALogP 4.55, HBA 4, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): COC(c1ccccc1)c1nnc(CCC(=O)N(C)Cc2cccc(-n3cccn3)c2)o1
InChIKey: NPUJEVDXNHQOFK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.5, ALogP 3.58, HBA 7, HBD 0, PSA 86.28, QED 0.4
Compound (SMILES): CN1C(=O)/C(=C2\SC(N)=NC2=O)c2ccccc21
InChIKey: JPLCKIPJEBAINY-HJWRWDBZSA-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 259.29, ALogP 0.96, HBA 4, HBD 1, PSA 75.76, QED 0.7
Compound (SMILES): O=C(NC(=S)NCc1ccccc1)C1CCCCC1
InChIKey: ZETOHPOYUARVAD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 276.4, ALogP 2.76, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)c3ccc(Cl)cc3)o2)cc1OC
InChIKey: GLNRNACDTZIGHH-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 463.94, ALogP 3.9, HBA 6, HBD 1, PSA 94.84, QED 0.52
Compound (SMILES): Cc1ccc2[nH]c(C3CCCN3Cc3nc(CCC(C)C)no3)nc2c1
InChIKey: DMVKXWWGOSKVTD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 353.47, ALogP 4.18, HBA 5, HBD 1, PSA 70.84, QED 0.72
Compound (SMILES): CCc1ccc(C(=O)COC(=O)c2ccccc2OC)cc1
InChIKey: WJGWFJMAXDMFFM-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 298.34, ALogP 3.3, HBA 4, HBD 0, PSA 52.6, QED 0.61
Compound (SMILES): Nc1[nH]nc(-c2ccc(Br)cc2)c1Cl
InChIKey: WQZYELBBEZIEDT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 272.53, ALogP 3.07, HBA 2, HBD 2, PSA 54.7, QED 0.84
Compound (SMILES): O=Cc1ccccc1OCc1nnsc1Cl
InChIKey: YIRQYAVZWIHRJA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 254.7, ALogP 2.58, HBA 5, HBD 0, PSA 52.08, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCc4ccccc4C3)o2)cc1
InChIKey: PCLKELCJLBFQCW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.48, ALogP 3.76, HBA 4, HBD 0, PSA 67.59, QED 0.67
Compound (SMILES): Nc1nnc(N2CCCCC2)s1
InChIKey: ULKCIZIQEBWQFJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 184.27, ALogP 1.11, HBA 5, HBD 1, PSA 55.04, QED 0.71
Compound (SMILES): COc1ccccc1Nc1ncnc2c1cnn2-c1cccc(C)c1
InChIKey: RHBWVHKTXNBJMH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.38, ALogP 3.88, HBA 6, HBD 1, PSA 64.86, QED 0.61
Compound (SMILES): CN(C)CCN/C=C1/C(=O)NC(=O)N(CCC2=CCCCC2)C1=O
InChIKey: DAOYRFCPWSJYSS-OWBHPGMISA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.42, ALogP 0.99, HBA 5, HBD 2, PSA 81.75, QED 0.31
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIKey: JOCKARFYTPPRFU-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 381.5, ALogP 1.57, HBA 5, HBD 2, PSA 87.74, QED 0.78
Compound (SMILES): CC(C)OCCCNc1nc2c(-c3ccccc3)nnn2c2ccccc12
InChIKey: HFSSAAOWMKBYKA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.45, ALogP 4.17, HBA 6, HBD 1, PSA 64.34, QED 0.5
Compound (SMILES): Br.Cc1nc(-c2ccc(C(=O)O)cc2)cs1
InChIKey: JXQSRFQWSFCQIF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 219.26, ALogP 2.82, HBA 3, HBD 1, PSA 50.19, QED 0.84
Compound (SMILES): CCN(CC)CCNCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1.O=C(O)C(=O)O
InChIKey: WVLHPTHVKKPGEU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.91, ALogP 3.44, HBA 4, HBD 2, PSA 61.44, QED 0.48
Compound (SMILES): COc1cc(CCN2C(=O)c3cccc4cccc(c34)C2=O)c(S(=O)(=O)NCCO)cc1OC
InChIKey: SCNOJVYSRJVGKG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 484.53, ALogP 1.97, HBA 7, HBD 2, PSA 122.24, QED 0.45
Compound (SMILES): CCOc1ccc2nc(Cl)c(/C=C/C(=O)c3ccco3)cc2c1
InChIKey: AKIYHXAPNCWHKU-VMPITWQZSA-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 327.77, ALogP 4.78, HBA 4, HBD 0, PSA 52.33, QED 0.38
Compound (SMILES): CCc1nnc(SCc2ccc(C(=O)OC)o2)n1N.Cl
InChIKey: VDMFTAITIUBHHO-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 282.32, ALogP 1.23, HBA 8, HBD 1, PSA 96.17, QED 0.5
Compound (SMILES): CCN(CCO)Cc1csc2cccc(Br)c12.Cl
InChIKey: AIWHMFSJNLMYRN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.25, ALogP 3.48, HBA 3, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): COCCNC(=O)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3
InChIKey: DHBBAVJLHGWTLL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.8, ALogP 2.95, HBA 5, HBD 1, PSA 65.38, QED 0.73
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: PRJILNKFIGRJID-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 385.83, ALogP 4.17, HBA 4, HBD 1, PSA 63.99, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=O)CSc2ccccc2N)cc1
InChIKey: UQMKHCANDGMNLE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 302.4, ALogP 3.4, HBA 4, HBD 2, PSA 64.35, QED 0.63
Compound (SMILES): CCC(C)n1c(S)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1
InChIKey: PIRFPQNMHVFINS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 368.53, ALogP 3.24, HBA 6, HBD 1, PSA 68.09, QED 0.76
Compound (SMILES): O=C(NNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12)Nc1ccccc1
InChIKey: ZRIKFWHKQUHDRF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.31, ALogP 5.68, HBA 3, HBD 3, PSA 83.12, QED 0.35
Compound (SMILES): CNc1cc(CSc2ccc(Cl)cc2)nc(C)n1
InChIKey: YOSCRJPSFMTEEB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 279.8, ALogP 3.77, HBA 4, HBD 1, PSA 37.81, QED 0.86
Compound (SMILES): O=C(CNS(=O)(=O)c1cccs1)Nc1ccc2c(c1)OCCO2
InChIKey: CBBVDLBNLYYYTR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.41, ALogP 1.44, HBA 6, HBD 2, PSA 93.73, QED 0.85
Compound (SMILES): Cc1cc(Cl)ccc1OCc1nc(-c2ccncc2)no1
InChIKey: JDNSQAUIQPITFT-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 301.73, ALogP 3.67, HBA 5, HBD 0, PSA 61.04, QED 0.74
Compound (SMILES): COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1CCN1CCOCC1
InChIKey: RVVAQVTZCNJVHL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 576.69, ALogP 3.84, HBA 9, HBD 0, PSA 102.45, QED 0.3
Compound (SMILES): CC(Sc1nc(C(C)(C)C)cc(-c2ccccc2)c1C#N)C(=O)Nc1ccccc1
InChIKey: DTPYHMNZPRRKEO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.56, ALogP 6.04, HBA 4, HBD 1, PSA 65.78, QED 0.52
Compound (SMILES): O=[N+]([O-])c1c(O)nc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: XLJMQSLOEBFAKA-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 > 49761 nM (pChEMBL 4.302999973297119)
Descriptors: MW 300.7, ALogP 4.17, HBA 4, HBD 1, PSA 76.26, QED 0.57
Compound (SMILES): CC(C)C1=C2CCCCC2NC(=O)N1
InChIKey: KOLDAQYFFQGZJS-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 194.28, ALogP 2.15, HBA 1, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): CCN(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)C12CC3CC(CC(C3)C1)C2
InChIKey: ASBOWGVPQLUDAO-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 15684 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.55, ALogP 3.37, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): Br.CCCn1c(=N)n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIKey: ISSICTFADFPKDL-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 338.37, ALogP 3.12, HBA 6, HBD 1, PSA 93.92, QED 0.42
Compound (SMILES): CCOc1ccc2nc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)sc2c1
InChIKey: RPEZFUYNUPBHCP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.45, ALogP 1.08, HBA 10, HBD 1, PSA 113.04, QED 0.52
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccnc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.Cl
InChIKey: BISZSPJAAHWJCU-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 445.49, ALogP 3.75, HBA 7, HBD 0, PSA 62.97, QED 0.61
Compound (SMILES): O=C(NC1CCc2ccccc21)c1cc(COc2ccc(F)cc2F)on1
InChIKey: NBKPHJOOINJBNF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.36, ALogP 3.95, HBA 4, HBD 1, PSA 64.36, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccco2)cc1N(C)S(=O)(=O)c1ccccc1
InChIKey: XQGWOWBTMHEZFR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 436.51, ALogP 2.59, HBA 6, HBD 1, PSA 105.92, QED 0.58
Compound (SMILES): O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: QWSQDLDPYSCHEK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.5, ALogP 2.21, HBA 6, HBD 1, PSA 101.37, QED 0.65