lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(CNC(=O)c1ccc2nc(N3CCC(C)CC3)sc2c1)OCC
InChIKey: ZFIFBGVDMKEYFQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 391.54, ALogP 3.66, HBA 6, HBD 1, PSA 63.69, QED 0.7
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: JIRRLANVTVHTFN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.44, ALogP 1.81, HBA 4, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): COCCCN1CC23C=CC(O2)C(C(=O)O)C3C1=O
InChIKey: GMXUANDJYZKPIU-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 267.28, ALogP -0.11, HBA 4, HBD 1, PSA 76.07, QED 0.56
Compound (SMILES): S=C(NCc1cccnc1)Nc1cccc2ccccc12
InChIKey: ONDUHXKSNSZXCS-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 293.39, ALogP 3.72, HBA 2, HBD 2, PSA 36.95, QED 0.72
Compound (SMILES): CC(N)CN
InChIKey: AOHJOMMDDJHIJH-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 74.13, ALogP -0.71, HBA 2, HBD 2, PSA 52.04, QED 0.43
Compound (SMILES): Cc1ccc(CSc2nc(=O)c3c(C)cc(C)nc3n2C2CC2)cc1
InChIKey: LMISVQWBOYPUEH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 351.48, ALogP 4.34, HBA 5, HBD 0, PSA 47.78, QED 0.52
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(N3CCCC3)c(C)c2)NC1=S
InChIKey: SKJLXRJWQHETDB-QINSGFPZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.47, ALogP 3.06, HBA 3, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): Cc1ccccc1OCCn1c(CCNC(=O)C2CCCCC2)nc2ccccc21
InChIKey: BKINXBICAOWKTF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 405.54, ALogP 4.66, HBA 4, HBD 1, PSA 56.15, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIKey: UKESDKSGLRIOLK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.52, ALogP 2, HBA 4, HBD 3, PSA 118.36, QED 0.67
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)COC(=O)Cn1c(C(F)(F)F)nc2ccccc21
InChIKey: VBGDAPQLXGBEJS-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 415.37, ALogP 4.27, HBA 5, HBD 1, PSA 76.98, QED 0.39
Compound (SMILES): CC12CCC(C(N)=O)(c3nc4ccccc4nc31)C2(C)C
InChIKey: UMGZEKHDECVMSZ-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 281.36, ALogP 2.44, HBA 3, HBD 1, PSA 68.87, QED 0.87
Compound (SMILES): Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4ccc(Br)cc4)C(=O)N23)c1
InChIKey: ZHHBWWNETJODRI-RWJVBYDYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 558.43, ALogP 4.84, HBA 4, HBD 0, PSA 78, QED 0.34
Compound (SMILES): CCc1ccc(N2C(=O)NC(=O)/C(=C\c3cccn3CCOc3ccc(C(C)C)cc3)C2=O)cc1
InChIKey: MOPAYGUOPSWAPQ-XIEYBQDHSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 471.56, ALogP 4.92, HBA 5, HBD 1, PSA 80.64, QED 0.37
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2.[I-]
InChIKey: CVWRJQHABQDGRP-NHKWWXMUSA-M
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.41, ALogP 2.08, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COCCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2ccccc2c1=O
InChIKey: JFYXQFBJQHMBIH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 429.5, ALogP 2.79, HBA 8, HBD 1, PSA 91.68, QED 0.41
Compound (SMILES): CC(C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)NC(C)(C)C1=O
InChIKey: QECCPSOXAKEFTJ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.41, ALogP 1.18, HBA 5, HBD 2, PSA 90.98, QED 0.79
Compound (SMILES): COc1ccc(C2SCC(C(=O)O)N2C(C)=O)cc1OC
InChIKey: JVXRTJGUSUROLQ-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 311.36, ALogP 1.75, HBA 5, HBD 1, PSA 76.07, QED 0.91
Compound (SMILES): O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: BSSWXQFZJMDZJP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 456.73, ALogP 4.42, HBA 5, HBD 3, PSA 96.3, QED 0.26
Compound (SMILES): COCCN(CCOC)C(S)=Nc1ccccc1Cl
InChIKey: CEGSPFSQXNTJRF-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 302.83, ALogP 2.85, HBA 3, HBD 1, PSA 34.06, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2c(NC(=O)COc3ccccc3)sc3c2CCC(C)C3)cc1
InChIKey: RVOGVOVPOUUUEL-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 = 1122018.5 nM (pChEMBL 2.950000047683716)
Descriptors: MW 450.56, ALogP 5.15, HBA 5, HBD 2, PSA 76.66, QED 0.52
Compound (SMILES): CCOc1ccccc1N1CSC2=C(C#N)C(c3c(OC)ccc4ccccc34)CC(=O)N2C1
InChIKey: KWOIAHOMVVAFQW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 471.58, ALogP 5.47, HBA 6, HBD 0, PSA 65.8, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)C1CCCN1/C=C/C(=O)C(F)(F)F
InChIKey: PZYGEJKLJAIPRZ-CSKARUKUSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.29, ALogP 2.73, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): Cn1c(C(=O)OC(C(=O)NC2CCCC2)c2cccnc2)cc2sccc21
InChIKey: IAPDTBGWRYTTBA-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 383.47, ALogP 3.59, HBA 6, HBD 1, PSA 73.22, QED 0.68
Compound (SMILES): CCN1CCN(CCNC(=O)CSCc2nc(-c3ccc(OC)c(OC)c3)oc2C)CC1
InChIKey: WNXZERLGVDOBMV-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 462.62, ALogP 2.65, HBA 8, HBD 1, PSA 80.07, QED 0.55
Compound (SMILES): O=C(CS(=O)(=O)Nc1ccc(F)cc1Cl)Nc1ccc(F)cc1Cl
InChIKey: RYZDFVFVSQFSCE-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 395.21, ALogP 3.65, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CCN3CCSCC3)c12
InChIKey: DWDHSAAOHLDDKE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 419.55, ALogP 3.05, HBA 7, HBD 1, PSA 72.8, QED 0.7
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2Br)o1)N1CCc2ccccc2C1
InChIKey: INJHEFDAWOMEAM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.33, ALogP 4.18, HBA 5, HBD 0, PSA 59.23, QED 0.58
Compound (SMILES): O=C(NCCC1=CCCCC1)c1cnc2n(c1=O)CCS2
InChIKey: VPKGEWVSTSFADD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 305.4, ALogP 1.97, HBA 5, HBD 1, PSA 63.99, QED 0.68
Compound (SMILES): Cc1ncc(CO)c2c1Oc1nc(-c3ccccc3)nc(SCC(=O)N3CCCCC3)c1C2
InChIKey: IJTKUJDEZLQTPP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 462.58, ALogP 4.14, HBA 7, HBD 1, PSA 88.44, QED 0.35
Compound (SMILES): COc1c(F)c(F)c(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)c(F)c1F
InChIKey: LZQLPKUYCMPETJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 453.44, ALogP 3.81, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccc(F)cc1
InChIKey: DGTABNKXLYHMMP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 352.42, ALogP 2.76, HBA 6, HBD 2, PSA 83.98, QED 0.62
Compound (SMILES): Cc1ccc(SCCNC(=O)c2ccc(CN3CCOCC3)cc2)cc1
InChIKey: XCROGMBEEJSWLZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.52, ALogP 3.35, HBA 4, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): O=S(=O)(Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12)c1ccc(F)cc1
InChIKey: HLVJWPTZQDKJQP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 476.55, ALogP 6.18, HBA 5, HBD 2, PSA 79.29, QED 0.3
Compound (SMILES): CCc1ccc(C(=O)COC(=O)c2cncc(Br)c2)cc1
InChIKey: WUZBNHDMQKLNIR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 348.2, ALogP 3.45, HBA 4, HBD 0, PSA 56.26, QED 0.61
Compound (SMILES): COC(=O)C1=NN(c2ccccc2)C2(S1)S/C(=C\c1ccccc1)C(=O)N2c1ccccc1
InChIKey: VBNVPUXUOUKNKJ-FXBPSFAMSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 473.58, ALogP 5.16, HBA 7, HBD 0, PSA 62.21, QED 0.39
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)C(Cc2ccccc2)N(C)C)c1C.Cl
InChIKey: QMYYWSWLYHMVKG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 342.44, ALogP 3.16, HBA 4, HBD 1, PSA 62.4, QED 0.62
Compound (SMILES): Cc1ccc(CNc2nc3ccccc3s2)s1
InChIKey: OZHHSRYNPFVOJV-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 260.39, ALogP 4.28, HBA 4, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): COc1cccc2c(O)c(SC(F)(F)C(F)C(F)(F)F)c(C)nc12
InChIKey: PXMSFOUIQHPKKM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.3, ALogP 4.84, HBA 4, HBD 1, PSA 42.35, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc2ccccc2[nH]1
InChIKey: UEVKJDHFUBPYHB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 400.46, ALogP 2.14, HBA 5, HBD 2, PSA 104.39, QED 0.7
Compound (SMILES): CC1=C(C(N)=O)C(c2ccco2)C(C(N)=O)=C(C)N1
InChIKey: LLJMAYNIGALNBU-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 261.28, ALogP 0.49, HBA 4, HBD 3, PSA 111.35, QED 0.73
Compound (SMILES): COc1ccc(CCNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OC
InChIKey: XYTHSMGWAGJFME-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.51, ALogP 1.22, HBA 10, HBD 1, PSA 94.1, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)cc1
InChIKey: UCFWCYOPJXQUCN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.45, ALogP 3.1, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(CN2CCOCC2)cc1
InChIKey: UAPNQKKMBMOAPN-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPN1 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 451.55, ALogP 3.57, HBA 5, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CCCNC3CCC1
InChIKey: ISPIKCHXHLYETP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 240.35, ALogP 3.32, HBA 2, HBD 1, PSA 16.96, QED 0.75
Compound (SMILES): CCc1ccccc1N=C(S)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: OXYYKNUQJIEXFQ-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 370.49, ALogP 4.9, HBA 2, HBD 1, PSA 32.67, QED 0.36
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(Br)cc1)NC1CCCCC1
InChIKey: LSMGHXZFJFBJFN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.28, ALogP 2.27, HBA 3, HBD 3, PSA 87.3, QED 0.7
Compound (SMILES): CCNc1ncc2nc(C)c(=O)n(C)c2n1
InChIKey: WZRKYSAVLOLXJN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 219.25, ALogP 0.46, HBA 6, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): COc1cccc(N2C(=O)C(Cl)=C(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)c1
InChIKey: VJOLSHYNXSNNKP-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 455.9, ALogP 2.57, HBA 7, HBD 0, PSA 71.55, QED 0.64
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1
InChIKey: GQJDMXGCCGFJKJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 403.48, ALogP 3.4, HBA 5, HBD 1, PSA 65.26, QED 0.54
Compound (SMILES): Cc1ccc(-n2nc3c(N4CCC(C(=O)NCCc5ccccc5C)CC4)nnc(C)c3c2C)cc1
InChIKey: SOVXAFAQFTYMIK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 482.63, ALogP 4.62, HBA 6, HBD 1, PSA 75.94, QED 0.43
Compound (SMILES): O=C(CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1)NC1CCCCC1
InChIKey: MFYITEIOCXHCMV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 450.59, ALogP 5.55, HBA 7, HBD 1, PSA 80.91, QED 0.39
Compound (SMILES): O=C(CSc1nc[nH]n1)Nc1cccc2ccccc12
InChIKey: QPSYVTLHPVDNGY-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 = 29150 nM (pChEMBL 4.539999961853027)
Descriptors: MW 284.34, ALogP 2.69, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): C/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIKey: SZBFQHSARXPZMF-FPLPWBNLSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 199.21, ALogP 2.38, HBA 3, HBD 2, PSA 72.7, QED 0.55
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)O)O2
InChIKey: GLEVLJDDWXEYCO-AWEZNQCLSA-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 250.29, ALogP 2.49, HBA 3, HBD 2, PSA 66.76, QED 0.8
Compound (SMILES): Cc1ccc2oc(C(=O)N3CCN(c4cccc(C)n4)CC3)c(C)c2c1
InChIKey: KHBVEHUHNYHRBY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 349.43, ALogP 3.72, HBA 4, HBD 0, PSA 49.58, QED 0.71
Compound (SMILES): CC(C)CN1CC2(CCN(C(=O)c3csnn3)CC2)C1
InChIKey: OULZOOQDOPHGJV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.42, ALogP 1.73, HBA 5, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C
InChIKey: KUVIULQEHSCUHY-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 521.05, ALogP 4.09, HBA 7, HBD 1, PSA 106.97, QED 0.41
Compound (SMILES): C=C(C)Cn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: YBIGIHXJKNNULN-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 424.51, ALogP 1.34, HBA 9, HBD 0, PSA 77.53, QED 0.58
Compound (SMILES): CCOC(=O)CSc1nc2sc3c(c2c(=O)n1CC)CC(C)(C)OC3
InChIKey: KYASYDPCOXUDOC-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 382.51, ALogP 2.98, HBA 8, HBD 0, PSA 70.42, QED 0.45
Compound (SMILES): Cn1c2ccsc2c2cnn(Cc3ccc(F)cc3)c(=O)c21
InChIKey: XVLSDAXSPGNGIB-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 313.36, ALogP 3.14, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): O=C(c1csc(Nc2ccccc2Cl)n1)N1CCCC1
InChIKey: ONAKBAHUXLBOGH-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 307.81, ALogP 3.78, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): CC(=O)c1cccc(OCCCOc2cccc3cccnc23)c1
InChIKey: SUUPHNIFQSVZAL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.38, ALogP 4.29, HBA 4, HBD 0, PSA 48.42, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)N2CCCCC2c2cccnc2)cc1
InChIKey: ZTRMVJPPXCQOEA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 311.38, ALogP 3.85, HBA 3, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): Cc1cc(N)n(Cc2cccs2)n1
InChIKey: FOEIWTDMPBFADW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 193.28, ALogP 1.88, HBA 4, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): C=CCN1C=C2C(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C=C2C=C1/C=C/COC
InChIKey: QEIWACZBLBCWMM-BQYQJAHWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 457.49, ALogP 3.1, HBA 8, HBD 0, PSA 98.69, QED 0.36
Compound (SMILES): CC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl)(C3)C2
InChIKey: YZHPTVOUISVEOY-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 440.33, ALogP 3.35, HBA 5, HBD 2, PSA 97.39, QED 0.68
Compound (SMILES): Cc1nc(CC(=O)Nc2cccc(C)c2C)cs1
InChIKey: CEIZUEZKVQJVNH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.36, ALogP 3.25, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1noc2c1CC(C(C)(C)C)CC2
InChIKey: UCKRFFCJBBCELI-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 356.42, ALogP 3.86, HBA 5, HBD 1, PSA 81.43, QED 0.84
Compound (SMILES): c1ccc(Nc2ncnc3c2oc2ccccc23)cc1
InChIKey: ZHRNTKWRQQFMNF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 261.28, ALogP 4.12, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): COc1ccc(OC)c(NC(=O)CNC(=O)Cn2cnc3ccccc3c2=O)c1
InChIKey: AWKPRQRGOQQQPN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.4, ALogP 1.17, HBA 7, HBD 2, PSA 111.55, QED 0.62
Compound (SMILES): CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(=O)C2CCC2)CC1)c1cccc(C)c1
InChIKey: JTPAQMOUZGIORE-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 523.7, ALogP 4.53, HBA 4, HBD 0, PSA 78, QED 0.56
Compound (SMILES): CCOC(=O)N1CCN(c2c(NCc3ccccn3)c(=O)c2=O)CC1
InChIKey: KCTQFXCZCOWEFA-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 344.37, ALogP 0.57, HBA 7, HBD 1, PSA 91.84, QED 0.79
Compound (SMILES): O=C(CS(=O)(=O)c1cccc2nsnc12)NCc1ccc(Cl)cc1
InChIKey: MURYKPZJGBVWOJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 381.87, ALogP 2.43, HBA 6, HBD 1, PSA 89.02, QED 0.73
Compound (SMILES): CCOc1ccc2nc(NC3=NC(C)=CC(C)(C)N3)nc(C)c2c1
InChIKey: LQJFOLOHSFCUQS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.42, ALogP 3.39, HBA 6, HBD 2, PSA 71.43, QED 0.9
Compound (SMILES): Cc1csc(NC(=O)CSC2=NS(=O)(=O)c3cc(Cl)ccc3N2)n1
InChIKey: DGLRCYQLMDOBJD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 402.91, ALogP 2.95, HBA 7, HBD 2, PSA 100.52, QED 0.82
Compound (SMILES): O=C(CN1CCN(c2ccccc2F)CC1)c1ccc(O)cc1O
InChIKey: YHSBZUSXOVZDKW-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 330.36, ALogP 2.24, HBA 5, HBD 2, PSA 64.01, QED 0.84
Compound (SMILES): O=C(c1cc(Cl)cc(Cl)c1)N1CCC(=O)N(C(COCc2ccccc2)Cc2ccccc2)CC1
InChIKey: ROBBPFZCPIKYOB-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 511.45, ALogP 5.5, HBA 3, HBD 0, PSA 49.85, QED 0.4
Compound (SMILES): CCCC(=O)C1=C(N(C)c2ccccc2)CC(C)(C)C(C(=O)OC)C1=O
InChIKey: SRSDGAYLPAGFRJ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 357.45, ALogP 3.53, HBA 5, HBD 0, PSA 63.68, QED 0.44
Compound (SMILES): O=C(COC(=O)c1ccccc1Br)Nc1ccc(F)cc1
InChIKey: YQBUGEFMHRXONI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.16, ALogP 3.38, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CCCn1c(N)c(C(=O)CSc2nnnn2-c2ccc(O)cc2)c(=O)n(C)c1=O
InChIKey: LYCNYXYPMYRDPJ-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 417.45, ALogP 0.2, HBA 12, HBD 2, PSA 150.92, QED 0.41
Compound (SMILES): CCc1nnc2c3ccccc3nc(N3CCN(c4cc(Cl)ccc4C)CC3)n12
InChIKey: SPQIALHHXFCBIJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 406.92, ALogP 4.13, HBA 6, HBD 0, PSA 49.56, QED 0.51
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: ATVUDVBVJCEFIY-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.43, ALogP 5.17, HBA 3, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccc(Br)cc1
InChIKey: CJXWONIACMEUMR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.27, ALogP 3.36, HBA 5, HBD 2, PSA 83.56, QED 0.65
Compound (SMILES): CC(=O)Nc1nc(C)c(Oc2ccc(C)cc2)c(O)n1
InChIKey: IUPWLIOJYRLKRU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 273.29, ALogP 2.55, HBA 5, HBD 2, PSA 84.34, QED 0.9
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC4)cc3n2)cc1
InChIKey: QZQBQAUVKVZDAM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.37, ALogP 3.66, HBA 5, HBD 0, PSA 59.73, QED 0.68
Compound (SMILES): CCN=C(S)NNC(=O)c1csc2ccccc12
InChIKey: JBEKILPXFUOPRK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.39, ALogP 2.44, HBA 3, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)N3CCOCC3)sc21
InChIKey: ABMLUNWYIOSVTB-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 361.85, ALogP 3.43, HBA 5, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): CC(OC(=O)Cc1ccc(Cl)cc1)C(=O)NC1CCCCC1C
InChIKey: MOHFSHPKIQCBBN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.85, ALogP 3.51, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YVLSLJWGNSWNBP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.47, ALogP 1.79, HBA 7, HBD 1, PSA 122.09, QED 0.54
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1C
InChIKey: DTNQSUJTDLEFPP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 338.36, ALogP 3.36, HBA 4, HBD 2, PSA 92.02, QED 0.55
Compound (SMILES): CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)Nc2ccc(C)cc2)cc1
InChIKey: GTWXJLNRYXMWME-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 489.39, ALogP 5.21, HBA 4, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): NC(=O)C1CCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: NFSKLASLKOQYJW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.38, ALogP 2.82, HBA 3, HBD 1, PSA 72.63, QED 0.94
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)Cn1nc(C)c(C)c(C#N)c1=O)OCO2
InChIKey: HXBDOOONQANKQR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.35, ALogP 1.3, HBA 8, HBD 1, PSA 123.31, QED 0.81
Compound (SMILES): O=C(NN=C1CCCC1)c1[nH]nc2c1CCC2
InChIKey: NWFDQDLNMQULTG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 232.29, ALogP 1.56, HBA 3, HBD 2, PSA 70.14, QED 0.76
Compound (SMILES): CCN(CC)CCNC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccc(C)cc2)c1C
InChIKey: CRZGIBBJIJHGEQ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 421.59, ALogP 4.04, HBA 5, HBD 1, PSA 63.05, QED 0.57