lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCNC(S)=NNC(=O)C(CCC(C)C)CC(C)(C)O
InChIKey: YUUICDKWRUTWLW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.48, ALogP 2.29, HBA 3, HBD 4, PSA 73.72, QED 0.17
Compound (SMILES): O=c1oc2cc(OCc3ccc(F)cc3F)ccc2cc1-c1ccccn1
InChIKey: MDIXPAFNENGCCO-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 365.34, ALogP 4.71, HBA 4, HBD 0, PSA 52.33, QED 0.49
Compound (SMILES): COC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1
InChIKey: DNANXWGYBGVEIX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.36, ALogP 2.89, HBA 5, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): O=Nc1onc(-c2ccc([N+](=O)[O-])cc2)c1NO
InChIKey: DGIMQPVHCNCGEA-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 250.17, ALogP 2.45, HBA 8, HBD 2, PSA 130.86, QED 0.48
Compound (SMILES): Nc1ccc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIKey: SUUGUKZPDTXTBW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 335.39, ALogP 4.24, HBA 6, HBD 2, PSA 81.15, QED 0.43
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccs1
InChIKey: WBUWVOPSJIIRNJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.56, ALogP 3.05, HBA 5, HBD 2, PSA 78.51, QED 0.76
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc2oc(=O)ccc2c1
InChIKey: XRRSSVUSTIUQBG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.35, ALogP 2.6, HBA 5, HBD 1, PSA 85.61, QED 0.74
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)NC2CCCCC2)CC1
InChIKey: UBQPORWTEYFJDQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.4, ALogP 0.61, HBA 3, HBD 1, PSA 69.72, QED 0.81
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCOCC1)C(=O)Nc1ccc(Cl)cc1
InChIKey: RRVXNJPMTBJEMK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.86, ALogP 1.86, HBA 5, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): O=C1C=C(c2ccc(Cl)cc2)OC2(CCCC2)O1
InChIKey: MCHDTTSGVWGQNU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.71, ALogP 3.52, HBA 3, HBD 0, PSA 35.53, QED 0.73
Compound (SMILES): CC(NCCO)C(=O)C12CC3CC(CC(C3)C1)C2.Cl
InChIKey: XVCULCGIIXELFI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 251.37, ALogP 1.74, HBA 3, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): Cc1cc(C)cc(N2C(=O)CC(N(C(=O)c3ccco3)c3cc(C)cc(C)c3)C2=O)c1
InChIKey: PZVPTDDTCCUSGZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.48, ALogP 4.49, HBA 4, HBD 0, PSA 70.83, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)OC(C)C(=O)N(C)c1ccccc1
InChIKey: KHRYQDMZQMMTIA-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 562.65, ALogP 3.8, HBA 8, HBD 1, PSA 119.71, QED 0.33
Compound (SMILES): COc1ccccc1C(=O)C1CCCN(C(=O)c2ccccc2C(C)=O)C1
InChIKey: CVSVLTQXHKEEIS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.43, ALogP 3.63, HBA 4, HBD 0, PSA 63.68, QED 0.76
Compound (SMILES): COc1ccc(CNC(=O)C2CC(C)=C(C)CC2C(=O)O)cc1
InChIKey: XNVMDMWGPLQKOE-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 43740 nM (pChEMBL 4.360000133514404)
Descriptors: MW 317.38, ALogP 2.76, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): Cc1ccccc1-c1cncnc1N(C)Cc1ccco1
InChIKey: HVZAKHYZYHARPZ-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 279.34, ALogP 3.68, HBA 4, HBD 0, PSA 42.16, QED 0.73
Compound (SMILES): COc1ccc(Oc2ncc3nc(CCc4ccccc4)c(=O)n(C)c3n2)cc1
InChIKey: SBEGJCXHKGNQBB-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 388.43, ALogP 3.31, HBA 7, HBD 0, PSA 79.13, QED 0.5
Compound (SMILES): Cc1nn(C(C)C(=O)Nc2ccccc2C(F)(F)F)c(=O)c2c1sc1ccccc12
InChIKey: QYSAQAROZIUWOD-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 431.44, ALogP 5.14, HBA 5, HBD 1, PSA 63.99, QED 0.49
Compound (SMILES): O=C(COC(=O)/C=C/C(=O)OCC(=O)Nc1ccccc1F)Nc1ccccc1F
InChIKey: OCABSKDJHOANPK-MDZDMXLPSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.35, ALogP 2.18, HBA 6, HBD 2, PSA 110.8, QED 0.5
Compound (SMILES): CCOC(=O)c1cc(-c2nnc(-c3ccc(Oc4ccccc4)cc3)o2)c(C)nc1C
InChIKey: KYBUOUFHEZWFDW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.45, ALogP 5.38, HBA 7, HBD 0, PSA 87.34, QED 0.39
Compound (SMILES): Nc1nc(CN2CCN(Cc3ccccc3)CC2)nc(Nc2ccc3c(c2)OCCO3)n1
InChIKey: IGFHWQPXWJXIBQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.52, ALogP 2.29, HBA 9, HBD 2, PSA 101.66, QED 0.61
Compound (SMILES): COC(=O)C(CCCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIKey: UHMDDADXRUDLBO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 452.51, ALogP 1.31, HBA 6, HBD 0, PSA 101.06, QED 0.25
Compound (SMILES): Cc1c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: KTDPLYAVINTGMU-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 68080 nM (pChEMBL 4.170000076293945)
Descriptors: MW 486.56, ALogP 3.97, HBA 8, HBD 2, PSA 110.91, QED 0.38
Compound (SMILES): CCc1ccc(OCCCn2c(CCNC(=O)C3CCCCC3)nc3ccccc32)cc1
InChIKey: NHAJYTMKHOBLDL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 433.6, ALogP 5.31, HBA 4, HBD 1, PSA 56.15, QED 0.44
Compound (SMILES): CC(C)c1ccc(NC(=O)COc2ccc(F)cc2C(=O)c2cnn(-c3ccccc3)c2)cc1
InChIKey: HUODUUOVGGPVBY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 457.51, ALogP 5.38, HBA 5, HBD 1, PSA 73.22, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)C2CCC(N3C(=O)C4CCCCC4C3=O)CC2)cc1
InChIKey: HAHYNVPFDHIPGT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.48, ALogP 3.37, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): CCc1cc(C(=O)O)c(NC(=O)/C=C/c2ccc(OC)c(OC)c2)s1
InChIKey: FHKFRWIVRJHCKW-SOFGYWHQSA-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 361.42, ALogP 3.68, HBA 5, HBD 2, PSA 84.86, QED 0.74
Compound (SMILES): CCOc1ccc(CCN2CN(CC)CN=C2S)cc1OCC
InChIKey: FTAMIGNEVNSPJB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.49, ALogP 2.86, HBA 5, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CCSc1nc2ccccc2[nH]1
InChIKey: UGCOPUIBNABIEP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 178.26, ALogP 2.67, HBA 2, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): COC(=O)c1nnn(CC(=O)Nc2cc(F)ccc2F)c1C(=O)OC
InChIKey: ZAGZOTFQKZJHSM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.27, ALogP 0.77, HBA 8, HBD 1, PSA 112.41, QED 0.79
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCc2nc3ccccc3s2)c1
InChIKey: HEXBFPZSNLBCAK-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 447.54, ALogP 2.66, HBA 7, HBD 1, PSA 105.67, QED 0.53
Compound (SMILES): CC(C)Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1CCC2
InChIKey: WFAUSMGSYQEJRO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.48, ALogP 3.2, HBA 5, HBD 0, PSA 73.37, QED 0.82
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)NCc1cccs1
InChIKey: YHMMIFNWPGKWOF-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 270.36, ALogP 3.09, HBA 2, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): COc1ccc(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c(OC)c1OC.O=C(O)C(=O)O
InChIKey: VVDPZJVCFVHCFJ-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 463.56, ALogP 2.18, HBA 7, HBD 1, PSA 97.41, QED 0.64
Compound (SMILES): O=C(O)c1cccc(C(=O)c2cccc(C(=O)O)c2)c1
InChIKey: HVEAQFIZKONJJG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 270.24, ALogP 2.31, HBA 3, HBD 2, PSA 91.67, QED 0.83
Compound (SMILES): O=C(O)CN(c1ccccc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DZVNTEUVHMSTAW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.32, ALogP 4, HBA 3, HBD 1, PSA 74.68, QED 0.73
Compound (SMILES): CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1.Cl
InChIKey: XKJQVUIXSBOCPP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: PUBCHEM_BIOASSAY: Discovery of novel allosteric modulators of the M1 muscarinic receptor: Agonist NMS competition at M5. (Class of assay: confirmatory) [Related pubchem assays: 1488 (Discovery of novel allosteric modulators of the M1 muscarinic receptor: Agonist Confirmation Assay), 626 (Discovery of Novel Allosteric Modulators of the M1 Muscarinic Receptor: Agonist Primary Screen)]
Measurement: EC50 = 24070 nM (pChEMBL 4.619999885559082)
Descriptors: MW 333.43, ALogP 1.94, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): Cn1nc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2c1-c1ccccc1S(=O)(=O)C2
InChIKey: KVJJBSOKAJSMGQ-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 467.51, ALogP 2.24, HBA 8, HBD 0, PSA 118.65, QED 0.43
Compound (SMILES): CC1CC2(CCCC2)N(C(=O)N(C)C)c2ccc(F)cc21
InChIKey: GCZHPFCMZLVLLA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 290.38, ALogP 4.13, HBA 1, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): Oc1ncccc1-c1nc2ccccc2[nH]1
InChIKey: MCWLTPVWCCSFBD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 211.22, ALogP 2.33, HBA 3, HBD 2, PSA 61.8, QED 0.65
Compound (SMILES): N#C/C(=C\c1cn(CCOc2ccccc2)c2ccccc12)C(=O)NCC1CCCO1
InChIKey: HMQRGRWVJZLPMQ-XDJHFCHBSA-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 415.49, ALogP 3.92, HBA 5, HBD 1, PSA 76.28, QED 0.45
Compound (SMILES): O=C1C(Br)=Cc2cccc3cccc1c23
InChIKey: ZGECPZHXUNAVFE-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 259.1, ALogP 3.77, HBA 1, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): O=C1NC(=O)N(C2CCCCCC2)C(=O)/C1=C/NC1CCN(Cc2ccccc2)CC1
InChIKey: RAMFILARRVNURA-LTGZKZEYSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 424.55, ALogP 2.93, HBA 5, HBD 2, PSA 81.75, QED 0.43
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccc3nc(C)sc3c2)cc1
InChIKey: ZZEFQWDTFDCEEU-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 326.38, ALogP 3.64, HBA 5, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): COc1cc(-c2cccs2)cc(=O)c2c(C)oc(C)c12
InChIKey: QDMVZWDWJDRLQK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.35, ALogP 4.15, HBA 4, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): CCOC(=O)CSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccccc1
InChIKey: PFKJTFYVTJTMGY-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 459.57, ALogP 4.27, HBA 10, HBD 0, PSA 79.26, QED 0.18
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)CN2CC(C)OC(C)C2)c1C
InChIKey: CATNEWIGGQHJFE-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 322.41, ALogP 2.1, HBA 5, HBD 1, PSA 71.63, QED 0.66
Compound (SMILES): CC1=C(C(=O)OC(C)(C)C)C(c2cccs2)NC(=O)N1
InChIKey: XFJYWEOFORLDSO-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 294.38, ALogP 2.72, HBA 4, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): COCOc1ccc(Br)cc1C(=O)[C@H]1O[C@H]1c1cccc(OC)c1
InChIKey: SNVGYXYHKSVZLV-ZWKOTPCHSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 393.23, ALogP 3.76, HBA 5, HBD 0, PSA 57.29, QED 0.41
Compound (SMILES): N#CCCSc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: AKHJCAFYNPQDMG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.54, ALogP 3.73, HBA 5, HBD 1, PSA 90.27, QED 0.55
Compound (SMILES): CSc1sccc1/C=C(/C#N)C(=O)c1ccco1
InChIKey: RNVLARIMXIYHOL-YFHOEESVSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  22810 nM (pChEMBL 4.642000198364258)
Descriptors: MW 275.35, ALogP 3.85, HBA 5, HBD 0, PSA 54, QED 0.37
Compound (SMILES): CCc1c(C)nc2nncn2c1Nc1ccc(Cl)cc1
InChIKey: QHNVGVAVGHHITH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 287.75, ALogP 3.39, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(COc2ccc(CNc3ccccc3)cc2)cc1
InChIKey: XMQWHVOXNYVVEE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.38, ALogP 4.79, HBA 4, HBD 1, PSA 64.4, QED 0.5
Compound (SMILES): COC(=O)c1c(N=C(S)Nc2ccc(CC(=O)O)cc2)sc(C)c1C
InChIKey: GSJCYNPUNCVEOA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.48, ALogP 3.81, HBA 5, HBD 3, PSA 87.99, QED 0.32
Compound (SMILES): COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3cccc(Cl)c3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F
InChIKey: CKRMXPZRENIWMT-MNRJGUIWSA-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 468.94, ALogP 3.31, HBA 6, HBD 0, PSA 76.15, QED 0.51
Compound (SMILES): COc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)NCc1cccc(C)c1)C2
InChIKey: UKUJIJHGQPDZKZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 431.49, ALogP 4.13, HBA 5, HBD 1, PSA 80.76, QED 0.63
Compound (SMILES): O=C(CCn1cccc1)NC1CCCc2ccccc21
InChIKey: DMSDDYHDYGGGDK-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 268.36, ALogP 3.07, HBA 2, HBD 1, PSA 34.03, QED 0.91
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(CCCn3ccnc3)c2C)cc1
InChIKey: WNWZXQSQLRVQOK-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 400.5, ALogP 2.82, HBA 6, HBD 1, PSA 85.99, QED 0.66
Compound (SMILES): O=C(NCCC1=CCCCC1)c1c(O)nc2ccccn2c1=O
InChIKey: NVKPRCFOYHWRDU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.36, ALogP 2.02, HBA 5, HBD 2, PSA 83.7, QED 0.85
Compound (SMILES): Cc1cc(C)cc(C(=O)O/N=C(\N)c2ccc(Br)cc2)c1
InChIKey: PNINOPDCSYZRII-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.21, ALogP 3.54, HBA 3, HBD 1, PSA 64.68, QED 0.4
Compound (SMILES): CC1=NN(C(=O)c2ccc(Br)cc2)C(O)(C(F)(F)OC(F)(F)F)C1
InChIKey: NYLOQLXZAVKZQM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.13, ALogP 3.49, HBA 4, HBD 1, PSA 62.13, QED 0.77
Compound (SMILES): COc1ccc(C(=O)C2CCCN(Cc3cnc(N4CCCC4)s3)C2)cc1OC
InChIKey: FEYNIVGNYVZMGU-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 415.56, ALogP 3.86, HBA 7, HBD 0, PSA 54.9, QED 0.64
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)NC(C)CC)c1C
InChIKey: RLWZZFYVPAOAPI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.47, ALogP 3.95, HBA 4, HBD 1, PSA 60.33, QED 0.73
Compound (SMILES): COC(=O)c1ccc(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)nc32)cc1
InChIKey: KBIGEQMBAYHNRX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 526.55, ALogP 2.47, HBA 10, HBD 1, PSA 140.4, QED 0.38
Compound (SMILES): Oc1ccc(-c2nnc(SCc3ccccc3)o2)cc1
InChIKey: KLMFEJLVDLLWJA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.34, ALogP 3.73, HBA 5, HBD 1, PSA 59.15, QED 0.74
Compound (SMILES): CCOC(=O)C(NC(=O)Nc1ccc(Cl)cn1)(Oc1ccc(F)cc1)C(F)(F)F
InChIKey: HBOQATYKLUBMPY-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 435.76, ALogP 3.9, HBA 5, HBD 2, PSA 89.55, QED 0.41
Compound (SMILES): Cc1cc(C(=O)COC(=O)CNC(=O)c2ccco2)c(C)n1Cc1ccco1
InChIKey: ITSOLYOPHOSRAG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.39, ALogP 2.5, HBA 7, HBD 1, PSA 103.68, QED 0.47
Compound (SMILES): Cn1c(=O)c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(N)n(Cc2ccccc2)c1=O
InChIKey: UDMRDYJPUGQHIY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 497.58, ALogP 0.37, HBA 9, HBD 1, PSA 127.71, QED 0.47
Compound (SMILES): O=C(NCCCN1CCc2ccccc2C1)Nc1ccc(Cl)cc1
InChIKey: QOVIQRJRTXKFJU-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.86, ALogP 3.91, HBA 2, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)CC2)cc1
InChIKey: FSJJYIIRGUSNIB-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 453.55, ALogP 4.46, HBA 5, HBD 1, PSA 72.16, QED 0.48
Compound (SMILES): Cc1ccc2c(CN(C)Cc3cccc(F)c3)cc(=O)oc2c1C
InChIKey: BSRUSHMDPJZPSX-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 325.38, ALogP 4.18, HBA 3, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): CC1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NC2CCCCC2)CC1
InChIKey: SMCSWMQYXDMEQN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.52, ALogP 3.92, HBA 5, HBD 1, PSA 81.91, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C(\N)Nc2nc(C)c3ccccc3n2)cc1
InChIKey: OMOYHANLZOSIIG-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 355.42, ALogP 2.36, HBA 4, HBD 2, PSA 110.33, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)C3CCCCC3C2=O)CC1
InChIKey: KTAZNXMOTFHTMF-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 445.56, ALogP 4.34, HBA 4, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): O=C(NCc1ccco1)c1nc(O)c2nnn(Cc3cccc(Cl)c3)c2n1
InChIKey: RPSTZWISHZSYDI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.78, ALogP 2.15, HBA 8, HBD 2, PSA 118.96, QED 0.54
Compound (SMILES): CC(=O)OC(COC1C[C@@H]2CC[C@@]1(C)C2(C)C)C[N+]1(C)CCCCC1.[I-]
InChIKey: NVMDMJAJFOBLHM-VXIHQUKFSA-M
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 352.54, ALogP 3.78, HBA 3, HBD 0, PSA 35.53, QED 0.54
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2c2ccccc2)cc1CSc1ccccn1
InChIKey: WNLONAODMKLSHK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 453.57, ALogP 6.15, HBA 5, HBD 1, PSA 54.46, QED 0.35
Compound (SMILES): CCOc1ccc(C2SCC(=O)Nc3c2c(C)nn3C2CCOC(C)(C)C2)cc1
InChIKey: HOCMUOBLOHZWPG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.56, ALogP 4.5, HBA 6, HBD 1, PSA 65.38, QED 0.8
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c1
InChIKey: CUVBXMJSLRYYIR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.39, ALogP 3.02, HBA 6, HBD 1, PSA 90.29, QED 0.72
Compound (SMILES): CC1(C)CC[C@@]2(C(=O)O)C(C1)C1=CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O
InChIKey: YKOPWPOFWMYZJZ-QIKFJBJGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for agonists of the Oxytocin Receptor (OXTR). (Class of assay: confirmatory) [Related pubchem assays: 2435 (Primary screen (OXTR agonists in singlicate)), 434991 (Counterscreen (V1R agonists in triplicate)), 2482 (Summary (OXTR agonists)), 434963 (Confirmation screen (OXTR agonists in triplicate))]
Measurement: EC50 = 2671 nM (pChEMBL 5.570000171661377)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): O=C(CN1CC(=O)Nc2ccccc21)Nc1ccc(F)c(F)c1
InChIKey: GTSASAUBHDREEL-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 317.3, ALogP 2.36, HBA 3, HBD 2, PSA 61.44, QED 0.91
Compound (SMILES): CCc1ccc(-c2nc(CSCC(=O)N3CCN(c4ccccn4)CC3)c(C)o2)cc1
InChIKey: METPDVAKVUCJSS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.58, ALogP 4.19, HBA 6, HBD 0, PSA 62.47, QED 0.55
Compound (SMILES): O=c1[nH]c2c(n(C3CCCCC3)c1=O)CCC2
InChIKey: NGLDKNMOAJMTOF-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 234.3, ALogP 1.53, HBA 3, HBD 1, PSA 54.86, QED 0.75
Compound (SMILES): CCc1cccc(NC(=O)Cn2c(=O)n(CC3CCC(C(=O)NC)CC3)c(=O)c3sccc32)c1
InChIKey: SUXSUICLDFDAHR-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 482.61, ALogP 2.98, HBA 7, HBD 2, PSA 102.2, QED 0.54
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nnc(C2CC2)s1
InChIKey: HUGLAWWZHQYLSC-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  60686 nM (pChEMBL 4.2170000076293945)
Descriptors: MW 378.82, ALogP 4.42, HBA 6, HBD 1, PSA 80.91, QED 0.73
Compound (SMILES): COc1cccc(NC(=O)c2ccc3c(O)c(S(=O)(=O)c4ccccc4)c(O)nc3c2)c1
InChIKey: QRLPKSHIIKUHDN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.47, ALogP 3.74, HBA 7, HBD 3, PSA 125.82, QED 0.42
Compound (SMILES): O=C(c1ccccc1)C1C(=O)c2ccccc2C1=O
InChIKey: UURMMRCWXJLUKF-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 250.25, ALogP 2.56, HBA 3, HBD 0, PSA 51.21, QED 0.61