lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN=C(S)N1CCc2cc(OC)c(OC)cc2C1COc1ccccc1OC
InChIKey: BJGHTOURUZXTCQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.54, ALogP 4, HBA 5, HBD 1, PSA 52.52, QED 0.42
Compound (SMILES): CCOC(=O)N1CCC(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1.O=C(O)C(=O)O
InChIKey: DCGKCSTZSJHRMS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.53, ALogP 1.92, HBA 5, HBD 0, PSA 70.16, QED 0.78
Compound (SMILES): Nc1c(C(=O)NCc2ccccc2)sc2nc(N3CCOCC3)c3c(c12)CCCC3
InChIKey: QVEYVAVERMMSII-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 422.55, ALogP 3.52, HBA 6, HBD 2, PSA 80.48, QED 0.67
Compound (SMILES): CCCCn1c(O)c(N=NC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc21
InChIKey: ZKUHFPXPISFEHA-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 482.59, ALogP 5.93, HBA 7, HBD 2, PSA 113.12, QED 0.3
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2cccnc2Cl)c(C)n1CC1CCCO1
InChIKey: KVRQCHNFLOHHIG-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.84, ALogP 3.37, HBA 6, HBD 0, PSA 70.42, QED 0.44
Compound (SMILES): CCC(C)N1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2C)C1=O
InChIKey: KCXWKNATWWLCEX-SFQUDFHCSA-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 360.48, ALogP 3.67, HBA 5, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)C2c2cccc(Br)c2)cc1
InChIKey: UJEXPFGMAGZJPQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 453.29, ALogP 4.84, HBA 5, HBD 1, PSA 83.64, QED 0.57
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(c2ccccn2)CC1
InChIKey: LLQYXMPWQPLMID-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.38, ALogP 1.03, HBA 5, HBD 0, PSA 73.82, QED 0.77
Compound (SMILES): Cc1cccc(NC2=NC(=O)/C(=C/c3cccn3C)S2)c1C
InChIKey: OBCDSGOUIQKAIC-GDNBJRDFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.41, ALogP 3.72, HBA 4, HBD 1, PSA 46.39, QED 0.86
Compound (SMILES): Cc1ccccc1NC(=O)C1CC(=O)n2ncnc2N1
InChIKey: NOTVAPXQSLUDJZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.28, ALogP 1.05, HBA 6, HBD 2, PSA 88.91, QED 0.85
Compound (SMILES): CC1(C)OC(C)(C)/C(=C\c2ccccc2[N+](=O)[O-])C1=O
InChIKey: PXWBNURFCMGDAE-LUAWRHEFSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.3, ALogP 3.13, HBA 4, HBD 0, PSA 69.44, QED 0.47
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccc2c(c1)OCCO2
InChIKey: SDWLNFDJEFJXAW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 368.46, ALogP 1.63, HBA 5, HBD 0, PSA 76.15, QED 0.81
Compound (SMILES): COC(=O)c1c(NC(NC(C)=O)C(Cl)(Cl)Cl)sc2c1CCCC2
InChIKey: MRPVKLSIDSIUDA-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 399.73, ALogP 3.66, HBA 5, HBD 2, PSA 67.43, QED 0.46
Compound (SMILES): C/C=C(/C)C(=O)O[C@@H]1[C@H](OC(=O)C=C(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C
InChIKey: WKQRMUACBRBLQV-IULGZIFLSA-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 426.47, ALogP 4.39, HBA 7, HBD 0, PSA 92.04, QED 0.41
Compound (SMILES): COc1cc(NC(=O)c2ccc(Cl)cc2)c(OC)cc1NC(=O)CN1CCCCC1.Cl
InChIKey: BESXRRCZIUGCHG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 431.92, ALogP 4.03, HBA 5, HBD 2, PSA 79.9, QED 0.69
Compound (SMILES): O=C1c2ccccc2C(=O)N1CN(C(=O)COc1ccccc1)c1ccccc1
InChIKey: FVULWRKJJRNPAD-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.41, ALogP 3.35, HBA 4, HBD 0, PSA 66.92, QED 0.61
Compound (SMILES): COc1cc(NC(=S)NC(=O)c2cccs2)ccc1NC(=O)C(C)C
InChIKey: JIFDCXSMUNDEOL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 377.49, ALogP 3.48, HBA 5, HBD 3, PSA 79.46, QED 0.7
Compound (SMILES): O=C1/C(=C/c2cccc(F)c2)Oc2cc(O)ccc21
InChIKey: CISJJIPWRRRGMU-AUWJEWJLSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 256.23, ALogP 3.15, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): COc1cccc(CN2CCCC(C(=O)c3ccc4c(c3)OCO4)C2)c1O
InChIKey: ZQQIAIVPKXZZLL-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 369.42, ALogP 3.22, HBA 6, HBD 1, PSA 68.23, QED 0.82
Compound (SMILES): O=C(NC1CCCCC1)c1cccs1
InChIKey: HFWTZGQRJHFPRF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 209.31, ALogP 2.81, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): Cc1nc(Cl)c2c(n1)N=C1CCCC(O)=C1O2
InChIKey: MYTOLHZHWGXCTG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 251.67, ALogP 2.86, HBA 5, HBD 1, PSA 67.6, QED 0.72
Compound (SMILES): Nc1ccc(S(=O)(=O)C(F)(F)F)cc1N
InChIKey: XHTLLPJFZIYMHD-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 240.21, ALogP 1.14, HBA 4, HBD 2, PSA 86.18, QED 0.72
Compound (SMILES): CC(Oc1cccc(F)c1)C(=O)/C=C\N(C)C
InChIKey: PEWAIFQTAZONMN-FPLPWBNLSA-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 237.27, ALogP 2.24, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): Cc1[nH]c2ccc(C(=O)O)cc2c1C
InChIKey: KHJGIMZYCBPOBG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 189.21, ALogP 2.48, HBA 1, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): Cc1ccc2[nH]c(SCc3nc(O)c4cnn(-c5ccccc5)c4n3)nc2c1
InChIKey: MAPHDTVMNKDWJS-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 388.46, ALogP 4, HBA 7, HBD 2, PSA 92.51, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1[nH]cnc1C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
InChIKey: IYBFQAXAJFSRCR-KRWDZBQOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.51, ALogP 2.78, HBA 5, HBD 2, PSA 104.39, QED 0.58
Compound (SMILES): CC1Cc2ccccc2N1C(=O)c1cnsn1
InChIKey: NOPFECZNCQVMPR-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 245.31, ALogP 2.13, HBA 4, HBD 0, PSA 46.09, QED 0.77
Compound (SMILES): CCOc1ccccc1NS(=O)(=O)c1ccc(-n2cccn2)cc1
InChIKey: SMGDKVFHHOUQCJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 343.41, ALogP 3.07, HBA 5, HBD 1, PSA 73.22, QED 0.75
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)NCCC3=CCCCC3)c(C)o2)cc1OC
InChIKey: WCKGYMPKJATUOH-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 430.57, ALogP 4.91, HBA 6, HBD 1, PSA 73.59, QED 0.54
Compound (SMILES): CC(C)(C)N1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O
InChIKey: QRGCPFMYXJEQPQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 326.35, ALogP 2.6, HBA 4, HBD 1, PSA 79.62, QED 0.88
Compound (SMILES): CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccc(F)cc1
InChIKey: COWWQUAKCHORLY-SFHVURJKSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 441.53, ALogP 3.14, HBA 5, HBD 2, PSA 79.26, QED 0.59
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(S)=NCc4cccs4)ccc3n2)CC1
InChIKey: VICOGONLSDWDJI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.63, ALogP 4.64, HBA 5, HBD 2, PSA 43.76, QED 0.35
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(Cl)c1
InChIKey: BGTXIUOFFXCHPS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 510.01, ALogP 2.48, HBA 7, HBD 1, PSA 97.41, QED 0.58
Compound (SMILES): CC(=O)N1CCN(c2cc(N3CCc4ccccc4C3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: SOILFRHKZKUHRG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.44, ALogP 2.97, HBA 5, HBD 0, PSA 69.93, QED 0.59
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccc2c(c1)CCC2
InChIKey: JWYKYKCKSBYETR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 355.44, ALogP 2.76, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1
InChIKey: OJCXSGPDWPJTMT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.32, ALogP 4.36, HBA 5, HBD 2, PSA 83.96, QED 0.49
Compound (SMILES): CN(CCNC(=O)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1)CCc1ccccc1
InChIKey: CAFNIKCHZMPTLO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.98, ALogP 3.37, HBA 3, HBD 1, PSA 52.65, QED 0.67
Compound (SMILES): O=C(O)c1ccccc1Nc1ccc(OC(F)F)cc1
InChIKey: VATLFRMTHALRQT-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Binding affinity to His-tagged TEAD4 YAP-binding domain (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by isothermal titration calorimetry
Measurement: Kd = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 279.24, ALogP 3.73, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): CCOC(=O)c1c(CN(C)C)oc2cc(CN(C)C)c(O)c(CSc3ccccc3)c12.Cl
InChIKey: NNUYBFPIHMRKPG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.58, ALogP 4.73, HBA 7, HBD 1, PSA 66.15, QED 0.38
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NC1CCCC1
InChIKey: FABJJJQAYPSPMN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.44, ALogP 2.76, HBA 5, HBD 1, PSA 89.27, QED 0.83
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1[N+](=O)[O-]
InChIKey: SFJJYELEPFGWSA-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 357.37, ALogP 2.69, HBA 6, HBD 1, PSA 93.94, QED 0.65
Compound (SMILES): C=CCn1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc21
InChIKey: HUOKONIPNSYRAG-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 351.41, ALogP 2.26, HBA 6, HBD 2, PSA 95.06, QED 0.69
Compound (SMILES): CC(=O)Nc1c([N+](=O)[O-])cc2[nH]c(O)nc2c1[N+](=O)[O-]
InChIKey: FEIFDAYRICNYMG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.18, ALogP 1.04, HBA 7, HBD 3, PSA 164.29, QED 0.56
Compound (SMILES): Cc1ccc(Oc2nsnc2N2CCOCC2)cc1
InChIKey: PKSXAXRJCTVGAD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.35, ALogP 2.48, HBA 6, HBD 0, PSA 47.48, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NC3CC(=O)N(c4ccc(C)cc4C)C3=O)cc2)cc1
InChIKey: ZFIHGLUOHNUYEX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 443.5, ALogP 4.31, HBA 5, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccccc1OCCCn1cnc2ccccc21
InChIKey: WYNAZJSZKKXRIF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.31, ALogP 3.41, HBA 5, HBD 0, PSA 70.19, QED 0.4
Compound (SMILES): Cc1cccc(OCC(=O)N2CCN(Cc3ccncc3)CC2)c1.O=C(O)C(=O)O
InChIKey: SEQAEFDCGRZPEC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.41, ALogP 2.11, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): CC1(C)Cc2nc3oc4c(NCc5ccccc5)ncnc4c3cc2CO1
InChIKey: RXFYXMOAPUBEPD-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 360.42, ALogP 4.23, HBA 6, HBD 1, PSA 73.07, QED 0.59
Compound (SMILES): CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NCc2ccc(C)cc2)C3C1=O
InChIKey: SANJSHQAZAMVGY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.43, ALogP 0.96, HBA 5, HBD 1, PSA 84.94, QED 0.58
Compound (SMILES): Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccc(CN3CCOCC3)o2)o1
InChIKey: STOLMSHISMDNEQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 537.61, ALogP 4.04, HBA 8, HBD 1, PSA 106.62, QED 0.46
Compound (SMILES): CCN(CC(=O)NCc1cccs1)c1ccc(S(=O)(=O)N2CCOCC2)cn1
InChIKey: MAIFIQBLVRIUKA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 424.55, ALogP 1.31, HBA 7, HBD 1, PSA 91.84, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)nc1
InChIKey: DSUWJHNGFNVBJP-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 343.39, ALogP 4.76, HBA 4, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): COCCCN(Cc1cccs1)S(=O)(=O)c1c[nH]c(C(=O)OC)c1
InChIKey: MTROQXIMLCHWPG-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 372.47, ALogP 2.09, HBA 6, HBD 1, PSA 88.7, QED 0.54
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)OCC(=O)c1ccc(C(C)C)cc1
InChIKey: IFXMNASZMMGEHU-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 499.65, ALogP 4.79, HBA 6, HBD 1, PSA 89.54, QED 0.3
Compound (SMILES): COc1cc(/C=C/c2n[nH]c(-c3ccccc3O)n2)cc(OC)c1OC
InChIKey: BVYNZGVAWAVUCP-CMDGGOBGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.38, ALogP 3.37, HBA 6, HBD 2, PSA 89.49, QED 0.71
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)N1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1
InChIKey: LIGOIMAYYOHCSW-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 442.52, ALogP 3.61, HBA 5, HBD 1, PSA 86.63, QED 0.62
Compound (SMILES): O=C1CC(c2ccc(F)cc2)Cc2nc(NCc3ccco3)ncc21
InChIKey: PUCOXXOEHNKCNU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.35, ALogP 3.73, HBA 5, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): CC(C)N1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C1=O
InChIKey: FLVYRLAKLKZFTO-NVNXTCNLSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.83, ALogP 4.74, HBA 5, HBD 1, PSA 87.82, QED 0.76
Compound (SMILES): CCOC(=O)c1ccc(CNC(=O)C2CCC(=O)N(Cc3cccc(OC)c3)C2)o1
InChIKey: ACGJBEKKUPLINI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 414.46, ALogP 2.52, HBA 6, HBD 1, PSA 98.08, QED 0.67
Compound (SMILES): O=C1/C(=C/c2ccncc2)N2CCC1CC2
InChIKey: PKYPQUFVPMYEAV-XFXZXTDPSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 214.27, ALogP 1.72, HBA 3, HBD 0, PSA 33.2, QED 0.67
Compound (SMILES): Cc1nc2nc(COc3ccccc3)nn2c(O)c1Cl
InChIKey: KZDHLTJOLMKTQY-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.71, ALogP 2.37, HBA 6, HBD 1, PSA 72.54, QED 0.8
Compound (SMILES): COc1ccc(-c2nc(C)ncc2N=Nc2ccccc2)cc1
InChIKey: YYWFBATXFXUFPP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.35, ALogP 4.88, HBA 5, HBD 0, PSA 59.73, QED 0.65
Compound (SMILES): CC(C)(O)C(=O)O
InChIKey: BWLBGMIXKSTLSX-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 104.11, ALogP -0.16, HBA 2, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): Cc1cc(-c2ccccc2)nc(N(C)NC(=O)c2ccc(Cl)cc2)c1S(C)(=O)=O
InChIKey: LGNQVGSKFBPAPD-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 429.93, ALogP 3.9, HBA 5, HBD 1, PSA 79.37, QED 0.62
Compound (SMILES): CCC(CC)N1CCN(CC2CC=CCC2)CC1.O=C(O)C(=O)O
InChIKey: YDQXMLIJAXEWRK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.43, ALogP 3.15, HBA 2, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): CN(C)CCOC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2.Cl
InChIKey: PRCFJHACGOBSDT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 293.45, ALogP 3.48, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): Cc1sc2ncnc(OCC(=O)Nc3ccc4c(c3)OCCO4)c2c1C
InChIKey: PCTFJHAEPHTKOL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.42, ALogP 3.1, HBA 7, HBD 1, PSA 82.57, QED 0.76
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1
InChIKey: ZZODZXMYBFRCLH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.25, ALogP 3.12, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)n1
InChIKey: VTNHRKQUJURHRO-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 386.48, ALogP 3.81, HBA 8, HBD 1, PSA 94.04, QED 0.37
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cnc(C)s2)CC1
InChIKey: AQDWISRSCBMKHV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.53, ALogP 4.07, HBA 6, HBD 0, PSA 51.66, QED 0.64
Compound (SMILES): CCCCS(=O)(=O)N1CCC(C(=O)Oc2ccccc2OC)CC1
InChIKey: JFATUWITUZRVHB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 355.46, ALogP 2.44, HBA 5, HBD 0, PSA 72.91, QED 0.55
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(OCCCOc2ccccc2)c(Cl)c1.CCS(=O)(=O)O
InChIKey: FRSSRWCJBPVFBD-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 401.9, ALogP 3.37, HBA 7, HBD 2, PSA 98.46, QED 0.69
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)c1nnc([C@@H](NC(=O)OCc2ccccc2)[C@@H](C)CC)o1
InChIKey: VFXNBHLETRWDKV-KZTDQWPFSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 508.62, ALogP 6.1, HBA 7, HBD 2, PSA 115.58, QED 0.3
Compound (SMILES): Cc1ccc(CNC(=O)C(=O)NCC2OCCCN2S(=O)(=O)c2cccs2)cc1
InChIKey: HBEWFLHWYQHGJO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 437.54, ALogP 1.23, HBA 6, HBD 2, PSA 104.81, QED 0.66
Compound (SMILES): COC(=O)c1ccccc1N1C(=O)C2C(C1=O)[C@H]1C=C[C@@H]2C1
InChIKey: HGKLPWGDZBXOEA-XYAOECAESA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 297.31, ALogP 1.78, HBA 4, HBD 0, PSA 63.68, QED 0.47
Compound (SMILES): CCOC(=O)C(C)(C)N(Cc1cccc(C)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: YWFVQQXXOJBIKU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 420.49, ALogP 3.44, HBA 6, HBD 0, PSA 106.82, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccco1
InChIKey: ALAXAIZMUPVFIV-NJNXFGOHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.52, ALogP 5.33, HBA 8, HBD 1, PSA 99.08, QED 0.38
Compound (SMILES): CC(C)(O)C#Cc1ccc(C(=O)N2CCCC(CCC(=O)NCc3ccccc3F)C2)cc1
InChIKey: BTTJJSAFBIAMOB-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 450.55, ALogP 3.9, HBA 3, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): CCOc1cc(C(=O)Nc2ccccc2F)cc(Br)c1OCC
InChIKey: HKIMYWFTWKNKSE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 382.23, ALogP 4.64, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): Cc1sc(NC(=O)c2ccc(F)cc2)c(CN2CCCCCC2)c1C
InChIKey: NIUUWDFMVWJKAN-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 360.5, ALogP 5.13, HBA 3, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): O=C(NCC1COc2ccccc2O1)c1ccc(Br)s1
InChIKey: GHXCHBKVUVVIJM-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 354.23, ALogP 3.08, HBA 4, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CN(CCc1cn[nH]c1)Cc1nc(Cc2ccccc2)no1
InChIKey: DQWPVKINZWKQLR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.36, ALogP 2.06, HBA 5, HBD 1, PSA 70.84, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccccc3)n2)c1C
InChIKey: PGAIJDYZPFNNRR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 390.47, ALogP 4.07, HBA 6, HBD 2, PSA 98.9, QED 0.5
Compound (SMILES): CC1CCCCC1n1c(S)nnc1-c1cccnc1
InChIKey: PUJQPRBCIATNGV-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.39, ALogP 3.38, HBA 5, HBD 1, PSA 43.6, QED 0.85
Compound (SMILES): CCCn1c(N)c(N(CCOC)C(=O)/C=C/c2cccc(Cl)c2)c(=O)[nH]c1=O
InChIKey: OCVMRYOFJJAWKV-BQYQJAHWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 406.87, ALogP 1.87, HBA 6, HBD 2, PSA 110.42, QED 0.65
Compound (SMILES): CC1CCCC(NS(=O)(=O)c2cccc3nsnc23)C1C
InChIKey: YBJTVHNLJIGRIQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.46, ALogP 2.79, HBA 5, HBD 1, PSA 71.95, QED 0.94
Compound (SMILES): NC(=O)C[N+]1(CC#CC(O)(c2ccccc2)c2ccccc2)CCCC1.[I-]
InChIKey: XDPPLOGTSCZUQX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.45, ALogP 2.02, HBA 2, HBD 2, PSA 63.32, QED 0.64
Compound (SMILES): O=C(Cn1cncn1)NCc1cccc2ccccc12
InChIKey: HQQMIADGFMUWFQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 266.3, ALogP 1.75, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CCOC(=O)N1CCC(n2c(SCC(=O)c3ccccc3)nc3ccsc3c2=O)CC1
InChIKey: XPLSUDGPQNMAJW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.58, ALogP 4.23, HBA 8, HBD 0, PSA 81.5, QED 0.31
Compound (SMILES): NC1=C(c2nc3ccccc3s2)C(=O)CN1Cc1ccccc1
InChIKey: JYSYRDHODQBJIQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.4, ALogP 3.01, HBA 5, HBD 1, PSA 59.22, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1C
InChIKey: MJBCIMRJKXNWNC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.36, ALogP 2.93, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1ccc(Cl)cc1
InChIKey: MLBNGTYWDGBTID-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 295.75, ALogP 3.44, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): O=C1NC[C@@H](Cc2ccc(O)cc2)N(CCc2cccc3ccccc23)C1=O
InChIKey: JDNSDTOPXLFFFM-LJQANCHMSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 374.44, ALogP 2.66, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): O=C(O)c1ccccc1C(=O)NCC(O)c1ccccc1
InChIKey: XQMGZUDXRUQXII-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.3, ALogP 1.85, HBA 3, HBD 3, PSA 86.63, QED 0.78
Compound (SMILES): COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3cc4ccccc4o3)C2)c1
InChIKey: DBTRJSSRNOTGOD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 420.51, ALogP 4.39, HBA 4, HBD 1, PSA 71.78, QED 0.62