lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2nnn3c2nc(NCc2ccc4c(c2)OCO4)c2ccccc23)cc1
InChIKey: BADHCYKITBRBJA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.45, ALogP 4.59, HBA 7, HBD 1, PSA 73.57, QED 0.47
Compound (SMILES): O=C(O)C(=O)O.c1ccc2cc(OCCCn3ccnc3)ccc2c1
InChIKey: OYJLRQCORVFFKZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 252.32, ALogP 3.51, HBA 3, HBD 0, PSA 27.05, QED 0.65
Compound (SMILES): CN(C)C(=O)CSc1nnc(Cc2ccc([N+](=O)[O-])cc2)o1
InChIKey: QPKBHMQYFSQTFO-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.35, ALogP 1.75, HBA 7, HBD 0, PSA 102.37, QED 0.45
Compound (SMILES): O=C(Cc1ccc(Br)cc1)NCCN1CCOCC1
InChIKey: COZFTCFGVJQXID-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 327.22, ALogP 1.44, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2Cl)c1-c1csc(COc2ccccc2)n1
InChIKey: UWOOYSPZAYRVNA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.32, ALogP 6.66, HBA 5, HBD 0, PSA 48.15, QED 0.36
Compound (SMILES): C#CCOc1nc(OCC#C)nc(OCC#C)n1
InChIKey: DRFJNVUYUQQIDX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 243.22, ALogP -0.09, HBA 6, HBD 0, PSA 66.36, QED 0.65
Compound (SMILES): O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2ccc(Br)cc2)CC1
InChIKey: OOUHZBUAVKCDGA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.39, ALogP 4.93, HBA 2, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2N2CCCC2)cc1
InChIKey: YUOOMGBDSHXYSM-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 368.46, ALogP 4.08, HBA 5, HBD 0, PSA 63.41, QED 0.69
Compound (SMILES): O=C(O)c1ccc(Cn2ccc3ccccc32)o1
InChIKey: KXUPBSSWCTZYAC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.25, ALogP 2.98, HBA 3, HBD 1, PSA 55.37, QED 0.77
Compound (SMILES): CCOc1ccc(Cl)cc1CNCCCSc1nnnn1C
InChIKey: IZCGBSBXQKUTDY-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 341.87, ALogP 2.53, HBA 7, HBD 1, PSA 64.86, QED 0.56
Compound (SMILES): CCOC(=O)c1cc(-c2cccs2)nc2onc(C)c12
InChIKey: XSUSZVZRZLIAQA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.33, ALogP 3.44, HBA 6, HBD 0, PSA 65.22, QED 0.69
Compound (SMILES): O=C(NCC1CCCO1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1
InChIKey: RITDKIGDDBYZOR-CPNJWEJPSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 395.42, ALogP 2.66, HBA 5, HBD 2, PSA 110.57, QED 0.43
Compound (SMILES): CC(C)NC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: KNJAFUQPTHCZSZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 419.46, ALogP 1.88, HBA 6, HBD 3, PSA 130.67, QED 0.59
Compound (SMILES): COc1cc(C(=O)NC(=S)NNC(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIKey: XQVVAGGIECMAFC-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 433.44, ALogP 1.39, HBA 8, HBD 3, PSA 116.38, QED 0.48
Compound (SMILES): CC(=O)c1c(-c2ccc(C)cc2)nc2c3ccccc3ccn12
InChIKey: YMGLMCBVFMLGGJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.36, ALogP 4.67, HBA 3, HBD 0, PSA 34.37, QED 0.5
Compound (SMILES): O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1ccc(N2CCOCC2)cc1
InChIKey: MOMJGOWLRVTZNE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 435.55, ALogP 3.71, HBA 7, HBD 1, PSA 72.28, QED 0.57
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)NC1COc2ccccc2C1
InChIKey: JLFCLHGLWQTQHP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 316.79, ALogP 3.14, HBA 2, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCCn2ccnc2)cc1
InChIKey: GQSAZGXNZMGMJC-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.39, ALogP 2.27, HBA 6, HBD 1, PSA 84.66, QED 0.82
Compound (SMILES): CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCCN1CCOCC1
InChIKey: DHJPBWDVMYPHHJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.49, ALogP 3.09, HBA 6, HBD 1, PSA 67.35, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)[nH]n2)cc1
InChIKey: AJLZSYJLIJMGPT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.45, ALogP 4.2, HBA 4, HBD 1, PSA 67.45, QED 0.89
Compound (SMILES): O=C(Nc1nnc(C2=COCCO2)o1)c1cccc(C(F)(F)F)c1
InChIKey: UWZHLLCUECGLHI-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 341.25, ALogP 2.69, HBA 6, HBD 1, PSA 86.48, QED 0.92
Compound (SMILES): NC(=O)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: JUEZGVPSQUWWDO-QFBILLFUSA-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 418.29, ALogP 3.36, HBA 4, HBD 2, PSA 81.78, QED 0.75
Compound (SMILES): Cn1cc(/C=C/C(=O)N2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)cn1
InChIKey: MQRCODGXPQVJSR-BQYQJAHWSA-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 391.39, ALogP 3.57, HBA 4, HBD 0, PSA 55.2, QED 0.59
Compound (SMILES): C=Cc1ccc(CSc2nc(-c3ccc(OC)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1
InChIKey: HSKGIJBWMRXIRM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 483.59, ALogP 5.98, HBA 7, HBD 1, PSA 77.36, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)C/C=C/[C@@H](C)[C@H]3C=C[C@H](O)[C@@H](COC(=O)C/C=C/[C@H]2C)O3)cc1
InChIKey: CKGNPKQTHORKOH-GNWWHFGTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 533.64, ALogP 2.59, HBA 8, HBD 2, PSA 128.23, QED 0.45
Compound (SMILES): Nc1cc(Cl)ccc1N1C(=O)CCC1=O
InChIKey: JGLKHNMXDGAHAX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 224.65, ALogP 1.58, HBA 3, HBD 1, PSA 63.4, QED 0.58
Compound (SMILES): COc1cccc(CNC(=O)CN2C(=O)N(c3c(C)cccc3C)S(=O)(=O)c3ccccc32)c1OC
InChIKey: CSDCWEWMRJCFRA-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 509.58, ALogP 3.77, HBA 6, HBD 1, PSA 105.25, QED 0.52
Compound (SMILES): COc1ccc(N2C(=O)C3C(c4ccc(C(=O)O)cc4)NC(Cc4ccccc4)(C(=O)O)C3C2=O)c([N+](=O)[O-])c1
InChIKey: UACFPAJHSHRPFJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 545.5, ALogP 2.82, HBA 8, HBD 3, PSA 176.38, QED 0.22
Compound (SMILES): O=C1c2cc(Br)ccc2N(Cc2ccc(Br)cc2)S(=O)(=O)C1c1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIKey: OEUKYLBPJCKTQJ-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 635.12, ALogP 6.7, HBA 5, HBD 0, PSA 97.59, QED 0.24
Compound (SMILES): COCCn1nnnc1C(c1cc2cc(OC)ccc2nc1O)N1CCC(Cc2ccccc2)CC1
InChIKey: WLXSTSCTTFFADF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 488.59, ALogP 3.63, HBA 9, HBD 1, PSA 98.42, QED 0.38
Compound (SMILES): Cc1cc(C(=O)NCCCN2CCCC2=O)no1
InChIKey: TTZUVYWWXWPSFC-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  24003 nM (pChEMBL 4.619999885559082)
Descriptors: MW 251.29, ALogP 0.73, HBA 4, HBD 1, PSA 75.44, QED 0.78
Compound (SMILES): c1ccc(-c2cc(-c3nnc4n3N=C(c3ccc5ccccc5c3)CS4)n[nH]2)cc1
InChIKey: BSOFDRLNOYQEHF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 408.49, ALogP 4.85, HBA 6, HBD 1, PSA 71.75, QED 0.46
Compound (SMILES): Cc1ccnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1
InChIKey: GXKNGMAVISKOFH-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.9, ALogP 3.47, HBA 4, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): N#Cc1nc(-c2ccc(F)cc2)oc1NCc1ccccc1
InChIKey: NIOKRHCYLVTGMW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.3, ALogP 3.96, HBA 4, HBD 1, PSA 61.85, QED 0.79
Compound (SMILES): O=C(CSc1cn(CCNC(=O)c2ccc3ccccc3c2)c2ccccc12)NCc1ccco1
InChIKey: BRRIUKLKAYFJMM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 483.59, ALogP 5.23, HBA 5, HBD 2, PSA 76.27, QED 0.28
Compound (SMILES): CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1c1ccc(OC)cc1
InChIKey: XHFCUFGTYIKBGY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 553.61, ALogP 6.3, HBA 8, HBD 0, PSA 95.28, QED 0.23
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2nc(O)oc2c1)Nc1cccc(Br)c1
InChIKey: BOXPDQGRFTWFFZ-UHFFFAOYSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 440.28, ALogP 2.6, HBA 6, HBD 3, PSA 121.53, QED 0.54
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3cccc(C)c3)oc3ccccc23)n1
InChIKey: KYWPUANQGSPEFP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 498.95, ALogP 4.48, HBA 7, HBD 2, PSA 131.26, QED 0.37
Compound (SMILES): O=C(NCc1ccccc1F)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIKey: GOBWZYWLVQXRCH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 398.46, ALogP 3.23, HBA 3, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: MKFLBCZDEHATBV-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 447.9, ALogP 2.79, HBA 6, HBD 1, PSA 116.57, QED 0.68
Compound (SMILES): COc1cccc(NC(S)=NC2CC3CCCC(C2)N3CC(C)C)c1
InChIKey: LBKAFRCZEKPWHV-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.56, ALogP 4.43, HBA 3, HBD 2, PSA 36.86, QED 0.46
Compound (SMILES): CC(NC(=O)c1ccc(N(C)C)cc1)c1ccc(F)cc1
InChIKey: RWWUWPNWQIFNFS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 286.35, ALogP 3.38, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COCCN(C(S)=Nc1ccccc1C)C(C)c1cccnc1
InChIKey: HNAGBKWJPHSTGD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 329.47, ALogP 4.02, HBA 3, HBD 1, PSA 37.72, QED 0.49
Compound (SMILES): Cc1cc(C)n(CCNC(=O)CC2C(=O)NCCN2Cc2ccccc2C(F)(F)F)n1
InChIKey: LZCFROLUCQWWGY-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 437.47, ALogP 2.03, HBA 5, HBD 2, PSA 79.26, QED 0.69
Compound (SMILES): CS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SCc1ccccc1
InChIKey: OWIHSWHMZYMEMP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.89, ALogP 3.7, HBA 6, HBD 0, PSA 64.85, QED 0.63
Compound (SMILES): CCc1nc2nc(C)cc(Nc3ccc(Br)cc3F)n2n1
InChIKey: HNJPYYMBFZBXEX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.2, ALogP 3.64, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CC(=O)c1c(N)nc(-c2ccccc2)nc1S
InChIKey: MYASUYIITPVZLT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 245.31, ALogP 2.22, HBA 5, HBD 2, PSA 68.87, QED 0.48
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N/OCC[C@@H]2C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O2)cc1
InChIKey: MOOVDEBOWSMQOM-KZJXFRDGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 665.74, ALogP 5.06, HBA 12, HBD 0, PSA 137.41, QED 0.06
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCCC4)cc1Cl
InChIKey: TYLKORXFXHSCRK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.95, ALogP 5.59, HBA 2, HBD 2, PSA 61.96, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1C
InChIKey: CZHKNRWOEZWAJE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 468.55, ALogP 1.47, HBA 7, HBD 0, PSA 102.45, QED 0.65
Compound (SMILES): Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCOCC3)n2)c1
InChIKey: JBLXKYQPJCGXAY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.35, ALogP 1.86, HBA 8, HBD 2, PSA 119.44, QED 0.64
Compound (SMILES): Brc1ccc2c(c1)c1nc3ccccc3nc1n2CCN1CCOCC1
InChIKey: PHYZEZSWRYSPLZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.3, ALogP 3.83, HBA 5, HBD 0, PSA 43.18, QED 0.51
Compound (SMILES): O=C(NCc1nnc(SCC(=O)N2CCCCC2)o1)c1ccc(F)cc1
InChIKey: FOCGTFFUYWJXES-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 378.43, ALogP 2.24, HBA 6, HBD 1, PSA 88.33, QED 0.78
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cnc(Cl)s1
InChIKey: ZPKQOZGAPCPKMD-HWKANZROSA-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 325.77, ALogP 3.48, HBA 5, HBD 1, PSA 68.65, QED 0.82
Compound (SMILES): COCCn1nnnc1CN(Cc1cc2cc(OC)c(OC)cc2nc1O)C1CCCC1
InChIKey: RIZVYWAVIONQML-UHFFFAOYSA-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 442.52, ALogP 2.54, HBA 10, HBD 1, PSA 107.65, QED 0.51
Compound (SMILES): N#C/C(=C/c1cn(CC(=O)O)c2ccccc12)C(=O)Nc1ccccc1
InChIKey: FNCNQQRAGRUAGW-UVTDQMKNSA-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 345.36, ALogP 3.27, HBA 4, HBD 2, PSA 95.12, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)NNC(=O)c2ccc3ccccc3c2)c(OC)c1
InChIKey: BNFKRDWJEQQPIP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.39, ALogP 3.32, HBA 4, HBD 3, PSA 88.69, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)OCC(=O)NC(=O)NC1CCCC1
InChIKey: XZUPRPXNEWABOA-KRWDZBQOSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 425.43, ALogP 2.03, HBA 5, HBD 3, PSA 113.6, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1
InChIKey: MXLQFHNAONZPLD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.46, ALogP 2.74, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccccc2)NC(=O)N1
InChIKey: ZCODHUILFDVDJC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.37, ALogP 2.79, HBA 5, HBD 2, PSA 85.89, QED 0.81
Compound (SMILES): COc1cc(NC(=O)C(C)C)cc(OC)c1
InChIKey: CMIISMMJDFUKFV-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 223.27, ALogP 2.3, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): Cn1c2ccccc2c2cc(C(=O)NNC(=O)CCl)sc21
InChIKey: SHWQDJGDSANPNM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.79, ALogP 2.39, HBA 4, HBD 2, PSA 63.13, QED 0.56
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)[O-])cc4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
InChIKey: WDPGNDHCHKUGLY-UHFFFAOYSA-K
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)c2csc(C)c2CC)CC1
InChIKey: FUESKNRFVHDOPO-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.51, ALogP 3.98, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): Br.COc1ccc(-c2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: DTACQIWKHSGTQU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.45, ALogP 3.21, HBA 6, HBD 2, PSA 94.31, QED 0.73
Compound (SMILES): CSc1ccc(/C=C(\C#N)C(=O)NC2CCCCC2C)cc1
InChIKey: JUWXHHRBDALIPT-RVDMUPIBSA-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 314.45, ALogP 4.01, HBA 3, HBD 1, PSA 52.89, QED 0.52
Compound (SMILES): CN(C)c1cccc(C(=O)NCc2ccccc2Cl)c1
InChIKey: FPUQWBMTSNKLGO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.78, ALogP 3.34, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): O=C(Nc1ccc(F)cc1)NC1CCCc2ccccc21
InChIKey: XUBANFJPYBUTLS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.33, ALogP 4.02, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)N(CC(O)CN1CCCCC1)c1ccccc1
InChIKey: UYVLCSCMMQANCE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 419.5, ALogP 2.64, HBA 6, HBD 1, PSA 103.99, QED 0.52
Compound (SMILES): OC(CNCCC(c1ccccc1)c1ccccc1)COc1ccccc1
InChIKey: MCNLXNKNZVFOEA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 361.49, ALogP 4.24, HBA 3, HBD 2, PSA 41.49, QED 0.53
Compound (SMILES): Cc1cccc(C(=O)NCC(=O)OC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)c1
InChIKey: ZDTWILFGUQDCDI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 504.89, ALogP 5.32, HBA 4, HBD 2, PSA 84.5, QED 0.43
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1N=C(S)Nc1ccccc1
InChIKey: MKCQOXPXPBUMGV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.42, ALogP 4.37, HBA 3, HBD 3, PSA 66.48, QED 0.29
Compound (SMILES): COc1cccc(NC(=O)C2CCN(c3cc(C)nc4c(-c5ccc(Cl)cc5)c(C)nn34)CC2)c1
InChIKey: NTJLDIILIVYPOW-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 490.01, ALogP 5.53, HBA 6, HBD 1, PSA 71.76, QED 0.4
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIKey: ZMLXTTGQGCLQSN-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.38, ALogP 3.11, HBA 6, HBD 1, PSA 105.92, QED 0.52
Compound (SMILES): Cc1cc(C)n(CC(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CSC23)n1
InChIKey: WAKDDRMSVXHWSO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 480.6, ALogP 1.19, HBA 10, HBD 2, PSA 130.31, QED 0.44
Compound (SMILES): CC1(C)C=C(c2ccc(O)cc2)CC(C)(C)N1
InChIKey: OMZWFKGBMAAUGV-UHFFFAOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 231.34, ALogP 3.33, HBA 2, HBD 2, PSA 32.26, QED 0.78
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccc3c(c2)OCCO3)on1
InChIKey: ANTLPNMMMXKAAJ-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 390.32, ALogP 4.38, HBA 5, HBD 1, PSA 73.59, QED 0.72
Compound (SMILES): Cc1ccc2oc(C(=O)NCC(c3ccco3)N(C)C)c(C)c2c1
InChIKey: IFNHLOQJJALAGF-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 3.68, HBA 4, HBD 1, PSA 58.62, QED 0.78
Compound (SMILES): COc1cc(C(C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2cnccn2)cc(OC)c1OC
InChIKey: OTUWCRQSZYVNKP-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 = 100 nM (pChEMBL 7)
Descriptors: MW 516.55, ALogP 3.8, HBA 8, HBD 1, PSA 116.02, QED 0.32
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccccc4Cl)nc(C)c3c2C)cc1
InChIKey: SCYTWLKIPHRPLL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.97, ALogP 4.26, HBA 6, HBD 1, PSA 81.81, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(-c3ccc(Cl)cc3)nc2NCc2ccccc2)cc1
InChIKey: CFYRHAYKTGSDLQ-UHFFFAOYSA-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 = 1000000 nM (pChEMBL 3)
Descriptors: MW 438.94, ALogP 4.76, HBA 6, HBD 1, PSA 76.88, QED 0.47
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc(-c2noc(COc3ccc(Br)cc3)n2)cc1
InChIKey: KUDUPUYRWVQYFB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.35, ALogP 5.27, HBA 6, HBD 1, PSA 86.48, QED 0.36
Compound (SMILES): Cc1cccc(CNC(=O)Cc2csc3ccccc23)c1
InChIKey: BEQCGANGHQBNPJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 295.41, ALogP 4.07, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2sc3nc4c(c(-c5ccc(C)cc5)c3c2N)CCC4)cc1
InChIKey: BMHSYFNQCABGFS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.57, ALogP 5.55, HBA 5, HBD 3, PSA 97.11, QED 0.37
Compound (SMILES): O=C(c1ccc(Cl)c(F)c1F)N1CCOCC1
InChIKey: ASRFYYOEVMAQID-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 261.65, ALogP 2.09, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): Cc1ccccc1Nc1c(-c2c[nH]c3ccccc23)nc2ccccn12
InChIKey: YWGJQKYOSRHSJV-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 338.41, ALogP 5.53, HBA 3, HBD 2, PSA 45.12, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(NC(=O)C(C)C)cc1
InChIKey: YFAUXYURAHJHNL-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 234.34, ALogP 3.13, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1ccccc1O
InChIKey: HKXSDCGZWDQGRK-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 396.43, ALogP 2.3, HBA 6, HBD 4, PSA 116.49, QED 0.4
Compound (SMILES): CCC1CCc2sc(C(=O)N3CCCN(C)CC3)cc2C1
InChIKey: WLLJMBWXOJWYFA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 306.48, ALogP 3.04, HBA 3, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CSc1nsc(SC)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1C
InChIKey: TWZLWAYQEBGYCY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 443.64, ALogP 3.39, HBA 7, HBD 0, PSA 70.58, QED 0.66