lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(O)Cn2c(C)nc3ccccc32)/C(=N\O)CCC1
InChIKey: JGLNEYZMCHAXFN-QLYXXIJNSA-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 402.5, ALogP 4.18, HBA 6, HBD 2, PSA 75.57, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1nc(-c2ccccc2)cs1
InChIKey: FAJDUCNQJSPBBT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase-associated DNA polymerase-independent RNase H activity after 1 hr
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 320.38, ALogP 3.58, HBA 5, HBD 2, PSA 66.38, QED 0.72
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2ccc(C(F)(F)F)cc12
InChIKey: GHAZVJQMLWOQLP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.27, ALogP 3.69, HBA 4, HBD 2, PSA 79.8, QED 0.75
Compound (SMILES): COc1ccccc1NC=C1C(=O)CC(c2ccccc2)CC1=O
InChIKey: LNUPLWMQGRRJTE-SSZFMOIBSA-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 321.38, ALogP 3.71, HBA 4, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): O=C(Oc1oc(-c2ccco2)nc1/C=N/c1ccccc1)c1ccoc1
InChIKey: YEUSDDRDTZYOCG-RGVLZGJSSA-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 348.31, ALogP 4.5, HBA 7, HBD 0, PSA 90.97, QED 0.39
Compound (SMILES): Cc1c(CNCc2cccc(Br)c2)c(C(=O)O)c(C)n1Cc1ccc(F)cc1
InChIKey: SMEFSGYMVLNAOQ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 445.33, ALogP 5.04, HBA 3, HBD 2, PSA 54.26, QED 0.54
Compound (SMILES): CO/N=C1\CCCc2c(C(=O)NN)sc(SC)c21
InChIKey: RAIFKWDSTVOSJH-VGOFMYFVSA-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 285.39, ALogP 1.76, HBA 6, HBD 2, PSA 76.71, QED 0.38
Compound (SMILES): Cc1ccc(/C=c2\sc3nc(-c4ccco4)nn3c2=O)o1
InChIKey: XOKLBVZTIPFGLZ-XFFZJAGNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.31, ALogP 1.86, HBA 7, HBD 0, PSA 73.54, QED 0.56
Compound (SMILES): O=C(O)COc1ccccc1/C=C1\S/C(=N\c2ccc(F)cc2)N(c2ccc(F)cc2)C1=O
InChIKey: YEVXTJGDLVCFIT-BXHPTCRHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.47, ALogP 5.24, HBA 5, HBD 1, PSA 79.2, QED 0.5
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc3nccnc3c2)cc1
InChIKey: YARNNPMHKWLMOC-VXLYETTFSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.3, ALogP 2.77, HBA 5, HBD 2, PSA 87.47, QED 0.57
Compound (SMILES): O=C1/C(=C\c2ccc(O)cc2)SC(=S)N1/N=C/c1ccc(O)cc1
InChIKey: FWENLZVISCLCNP-HJSNDYAYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.43, ALogP 3.33, HBA 6, HBD 2, PSA 73.13, QED 0.5
Compound (SMILES): CCCCOc1ccc(C(=O)N/N=C/c2c[nH]nc2-c2ccc(OC)c(OC)c2)cc1
InChIKey: OOOLFLGCCLJGKB-MFKUBSTISA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.49, ALogP 4.04, HBA 6, HBD 2, PSA 97.83, QED 0.29
Compound (SMILES): CC(Nc1cncc(-n2cnc3ccccc32)n1)c1ccc(F)cc1
InChIKey: IXMXIYMXYNPPHI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 333.37, ALogP 4.13, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): Cc1cc(C)cc(-n2nnn(C3C/C(=N/NC(N)=S)C4OCC3O4)c2=S)c1
InChIKey: FFLINNROFJNWBV-WQRHYEAKSA-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 405.51, ALogP 1.29, HBA 9, HBD 2, PSA 104.51, QED 0.58
Compound (SMILES): COc1cc(C(=O)N/N=C/c2sc(=O)n(-c3ccccc3)c2Cl)cc(OC)c1OC
InChIKey: YMFVDIRFITYRJC-SSDVNMTOSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 447.9, ALogP 3.34, HBA 8, HBD 1, PSA 91.15, QED 0.44
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1ccc2c(c1)OCCO2
InChIKey: YHNRWYMFUPQKJZ-WSDLNYQXSA-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 368.43, ALogP 3.42, HBA 5, HBD 1, PSA 69.15, QED 0.63
Compound (SMILES): COCc1cc(C)nc(OCC(=O)N/N=C/c2cc(C)n(-c3c(C)cccc3C)c2C)c1C#N
InChIKey: MMINSLKCRLIUGO-XODNFHPESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 459.55, ALogP 3.96, HBA 7, HBD 1, PSA 101.53, QED 0.41
Compound (SMILES): Cn1c(SCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)nnc1-c1ccccc1
InChIKey: RKXLMGNKNHQREL-RQZCQDPDSA-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 402.46, ALogP 2.69, HBA 9, HBD 1, PSA 115.31, QED 0.28
Compound (SMILES): Cc1ccccc1C1=[N+]([O-])c2ccccc2C1=O
InChIKey: FVLUSWMJOXATHL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 237.26, ALogP 2.82, HBA 2, HBD 0, PSA 43.14, QED 0.57
Compound (SMILES): Oc1ccc(/C=N/NC(=S)N2CCOCC2)cc1
InChIKey: SHMGGXYUEGWCJF-UKTHLTGXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.34, ALogP 0.93, HBA 4, HBD 2, PSA 57.09, QED 0.47
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: BXVDEAWDDSWGIA-PCLIKHOPSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 387.44, ALogP 3.73, HBA 4, HBD 3, PSA 90.79, QED 0.44
Compound (SMILES): Nc1nnnn1/N=C/c1cc(Cl)cc(Cl)c1O
InChIKey: JDWZPNVADVPMTH-KGVSQERTSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.08, ALogP 1.15, HBA 7, HBD 2, PSA 102.21, QED 0.8
Compound (SMILES): O=C(N/N=C/c1sc(=O)n(-c2ccccc2)c1Cl)c1ccncc1
InChIKey: XWQDHZLVYYVOOM-VXLYETTFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.81, ALogP 2.71, HBA 6, HBD 1, PSA 76.35, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(/C=N/OCC(=O)NCc2ccc(F)cc2)cc1
InChIKey: SKULWRCACZVNPP-YDZHTSKRSA-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 342.41, ALogP 3.79, HBA 3, HBD 1, PSA 50.69, QED 0.64
Compound (SMILES): Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C2O)C(=O)[C@@H]2[C@@H](O)[C@H]1[C@@H]1[C@H](O)[C@H]3C(=O)C3=C(O)c4c(O)cc(C)c(O)c4C(=O)[C@]312
InChIKey: FAZDYVMEXQHRLI-VPRSFBPHSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 574.49, ALogP 1.11, HBA 12, HBD 8, PSA 230.12, QED 0.21
Compound (SMILES): O=C(c1noc2ccccc12)N(C1CCCCC1)C1CCCCC1
InChIKey: PXIFKCZYAVDHBY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3): Sphingosine 1-Phosphate Receptor 2 (S1P2) agonist assay. (Class of assay: confirmatory) 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.44, ALogP 4.94, HBA 3, HBD 0, PSA 46.34, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIKey: PDICYFOXVGFINZ-DEDYPNTBSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 374.83, ALogP 3.41, HBA 6, HBD 0, PSA 71.21, QED 0.46
Compound (SMILES): Cc1ccc(-c2nc3cc(C)c(Br)c(C)n3c2Cc2cccc(Cl)c2)cc1
InChIKey: RWUVMZWYLCAACK-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 439.78, ALogP 6.93, HBA 2, HBD 0, PSA 17.3, QED 0.34
Compound (SMILES): Oc1cncc2nc(-c3ccncc3)ccc12
InChIKey: IXSIPACYEZRASK-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 223.24, ALogP 2.4, HBA 4, HBD 1, PSA 58.9, QED 0.69
Compound (SMILES): CN(C)/C=N/C1=C(C#N)C(c2cccs2)c2ccc3ccccc3c2O1
InChIKey: OPJLBCKONXTIPI-YDZHTSKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.45, ALogP 4.75, HBA 4, HBD 0, PSA 48.62, QED 0.5
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cncc(Br)c2)c1O
InChIKey: DJSNSDAGFGXYJR-UBKPWBPPSA-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 395.17, ALogP 2.23, HBA 7, HBD 2, PSA 126.95, QED 0.45
Compound (SMILES): BrCc1ccc2ccc3ccc(CBr)nc3c2n1
InChIKey: DGDBWGQSYCEWHT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.06, ALogP 4.57, HBA 2, HBD 0, PSA 25.78, QED 0.49
Compound (SMILES): Cc1ccc(-c2c(C(=O)N/N=C/c3ccoc3)nnn2-c2nonc2N)cc1
InChIKey: QUUOMJXMRBGFLQ-UFWORHAWSA-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 378.35, ALogP 1.56, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): COc1cc(CC(C)C(C)Cc2ccc(O)c(OC)c2)ccc1O
InChIKey: ADFOLUXMYYCTRR-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of Fos-Jun dimer formation (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 330.42, ALogP 4.17, HBA 4, HBD 2, PSA 58.92, QED 0.8
Compound (SMILES): CCCn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(=O)n(Cc3c(F)cccc3Cl)nc12
InChIKey: UICUYQWJFQEBAP-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 471.92, ALogP 3.2, HBA 7, HBD 1, PSA 90.4, QED 0.47
Compound (SMILES): CC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1
InChIKey: LIWPNFVMJZMRDJ-HPNDGRJYSA-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 447.95, ALogP 5.69, HBA 7, HBD 1, PSA 72.17, QED 0.18
Compound (SMILES): CC(C)(O)Cc1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4occn34)nn12
InChIKey: QKFXSCNWJZKJSJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.38, ALogP 3.29, HBA 8, HBD 1, PSA 93.75, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)Sc1ccccc1N2
InChIKey: CLXYGCPNHLXLPD-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: Ki = 116.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 244.28, ALogP 3.8, HBA 4, HBD 1, PSA 55.17, QED 0.52
Compound (SMILES): CCOc1ccc(CNC(=S)N/N=C\c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: WXSHPHXNOQKEAH-UNOMPAQXSA-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 358.42, ALogP 2.99, HBA 5, HBD 2, PSA 88.79, QED 0.34
Compound (SMILES): CO/N=C(/CS(=O)(=O)c1ccc(Br)cc1)c1ccc(OC)cc1
InChIKey: VUCUPKSHGXTBGP-VLGSPTGOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.28, ALogP 3.28, HBA 5, HBD 0, PSA 64.96, QED 0.55
Compound (SMILES): C=CCOc1ccc(/C=N/N2C(=O)C(CC(=O)Nc3ccc(F)cc3F)S/C2=N\C)cc1
InChIKey: PIKZZSSQQVXWPF-YJSNIEKLSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.49, ALogP 3.82, HBA 6, HBD 1, PSA 83.36, QED 0.48
Compound (SMILES): COc1ccc(/C=N\N2CCN(Cc3ccccc3Cl)CC2)cc1.Cl
InChIKey: OJHUOZJHEYVTGB-UXTSPRGOSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 343.86, ALogP 3.5, HBA 4, HBD 0, PSA 28.07, QED 0.78
Compound (SMILES): Sc1nnc(-c2ccccc2)n1/N=C/c1cccc(Cl)c1
InChIKey: YZLYDFQBPIHNLK-LICLKQGHSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.8, ALogP 3.77, HBA 5, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): O=c1/c(=C/c2ccc([N+](=O)[O-])cc2)sc2n1CCCN=2
InChIKey: FRDAAVRIVNZSOL-FLIBITNWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 289.32, ALogP 0.67, HBA 6, HBD 0, PSA 77.5, QED 0.6
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/n1c(S)nnc1COc1ccccc1
InChIKey: KDBWQONIJQFTMJ-RGVLZGJSSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 400.46, ALogP 3.05, HBA 9, HBD 1, PSA 79.99, QED 0.46
Compound (SMILES): Cn1nnc(NC(=S)NC(=O)c2ccc3ccccc3c2)n1
InChIKey: LBCJBRNDTFGNLA-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 312.36, ALogP 1.49, HBA 6, HBD 2, PSA 84.73, QED 0.7
Compound (SMILES): O=C(O)c1cc2ncccn2n1
InChIKey: DZPAOAZDQHZRGG-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 163.14, ALogP 0.43, HBA 4, HBD 1, PSA 67.49, QED 0.66
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)O2
InChIKey: CVNXCGJIBSEPDP-XWXLMPLOSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 638.74, ALogP 2.7, HBA 9, HBD 2, PSA 159.35, QED 0.36
Compound (SMILES): Cl.N=C(N)N/N=C/c1ccc(Br)cc1
InChIKey: XNKKJANWQCOMRW-NKPNRJPBSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching method
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 241.09, ALogP 1.27, HBA 2, HBD 3, PSA 74.26, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(/N=C/c2ccc(N(CC)CC)cc2O)cc1
InChIKey: LNYQEQXQKKKFCI-CJLVFECKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.48, ALogP 4.84, HBA 4, HBD 1, PSA 39.07, QED 0.7
Compound (SMILES): O=C(CC1S/C(=N\CCc2ccccc2)N(/N=C/c2cccs2)C1=O)Nc1ccc(Cl)cc1
InChIKey: JIMHUICIZFHDAF-WSWVBUEFSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 497.05, ALogP 5.31, HBA 6, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): COCCCNC(=S)N/N=C/c1ccc(OC)c(Br)c1
InChIKey: KDFYTGRHGWJNFJ-CXUHLZMHSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 360.28, ALogP 2.29, HBA 4, HBD 2, PSA 54.88, QED 0.34
Compound (SMILES): CC(=O)Nc1cc2ccccn2n1
InChIKey: SVDMUWJUTICXSY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 175.19, ALogP 1.29, HBA 3, HBD 1, PSA 46.4, QED 0.71
Compound (SMILES): Cn1cc(Nc2ncc(Br)c(Nc3ccccc3)n2)cn1
InChIKey: UJBBNOIOPWMSTB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWU1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2L6
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 345.2, ALogP 3.46, HBA 6, HBD 2, PSA 67.66, QED 0.76
Compound (SMILES): N#C/C(=N\Nc1ccccc1Cl)C(=O)c1ccccc1
InChIKey: HODJHOPTLYTMCQ-XMHGGMMESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.72, ALogP 3.51, HBA 4, HBD 1, PSA 65.25, QED 0.53
Compound (SMILES): Cc1ccccc1CN1C(=O)C(C)Sc2ccc(-c3ccco3)cc21
InChIKey: JUBBARKNNNVDET-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 349.46, ALogP 5.28, HBA 3, HBD 0, PSA 33.45, QED 0.64
Compound (SMILES): CCOc1ccccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: NUNQXPQFTIGXRT-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.45, ALogP 2.66, HBA 6, HBD 1, PSA 90.93, QED 0.78
Compound (SMILES): CCCCN1CCc2cc(/C=C3\C(=O)NC(=S)N(C4CC4)C3=O)ccc21
InChIKey: NPGXUZLXHNHLDZ-FOWTUZBSSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 = 68200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 369.49, ALogP 2.64, HBA 4, HBD 1, PSA 52.65, QED 0.49
Compound (SMILES): OC1CCCC(Nc2cc(Cl)nc(-c3c[nH]c4ncccc34)n2)C1
InChIKey: SMRWVXLSRJWVBF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 343.82, ALogP 3.39, HBA 5, HBD 3, PSA 86.72, QED 0.63
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)[nH]n2)cc1
InChIKey: KEDUWTQVVWTCOQ-CIAFOILYSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 377.4, ALogP 3.87, HBA 5, HBD 2, PSA 113.28, QED 0.39
Compound (SMILES): COC(=O)CCCC/C(=N\Nc1nc2ccccc2c2ccccc12)C1=C(O)CC(C)(C)CC1=O
InChIKey: ZSQFBMLZLBWWLR-JBASAIQMSA-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 473.57, ALogP 6.09, HBA 7, HBD 2, PSA 100.88, QED 0.13
Compound (SMILES): N#C/C(C[n+]1cn(NC(=O)Nc2ccccc2)cn1)=N/O.[Cl-]
InChIKey: NGGUHTJTMABWFP-CULRIWENSA-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 286.27, ALogP 0.3, HBA 6, HBD 3, PSA 119.21, QED 0.32
Compound (SMILES): Cc1ccc2nc(CSc3nc(C)c(C)c(C)c3C(N)=O)cc(=O)n2c1
InChIKey: BCMXQBFUMVJCTB-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) 
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 368.46, ALogP 2.71, HBA 6, HBD 1, PSA 90.35, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Oc2oc(-c3ccco3)nc2/C=N/c2ccc(Cl)cc2)cc1
InChIKey: XBMPBTVFQASWDA-ZMOGYAJESA-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 406.83, ALogP 5.87, HBA 6, HBD 0, PSA 77.83, QED 0.31
Compound (SMILES): CN1N=C(C(C)(C)C)CS/C1=N/c1ccc(F)cc1
InChIKey: ALJKGVACVAAZMZ-DTQAZKPQSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.38, ALogP 3.89, HBA 3, HBD 0, PSA 27.96, QED 0.78
Compound (SMILES): Clc1ccc(/C=C/c2nc(Cl)c(-c3ccc(Cl)cc3)c(Cl)n2)cc1
InChIKey: KPQDGYRDIJDARD-XCVCLJGOSA-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 396.1, ALogP 6.93, HBA 2, HBD 0, PSA 25.78, QED 0.45
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2Cl)cc1COC(C)=O
InChIKey: XJBREQAZNICRSR-ZVBGSRNCSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.24, ALogP 3.83, HBA 5, HBD 1, PSA 76.99, QED 0.46
Compound (SMILES): CC(/C=N/NC(=O)c1cc(-c2ccc(C)o2)[nH]n1)=C\c1ccccc1
InChIKey: OOLXVJIAQXPRMR-TVXDCWTGSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.38, ALogP 3.8, HBA 4, HBD 2, PSA 83.28, QED 0.55
Compound (SMILES): COC(=O)c1c(-c2ccc(NC(=O)Nc3ccccc3)cc2)c2c(N)ncnn2c1C
InChIKey: NRZYTPAJGVTKIM-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.44, ALogP 3.72, HBA 7, HBD 3, PSA 123.64, QED 0.44
Compound (SMILES): O=C(N/N=C/c1c(O)ccc2ccccc12)Nc1ccccc1
InChIKey: MZNACYGAPIIAEV-XDHOZWIPSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 7745 nM (pChEMBL 5.110000133514404)
Descriptors: MW 305.34, ALogP 3.7, HBA 3, HBD 3, PSA 73.72, QED 0.51
Compound (SMILES): C=CCN1C(=O)C(Cc2ccc(OC)cc2)S/C1=N/N=C/c1ccco1
InChIKey: IIEFQXYJVSDRSZ-BSSBVLFISA-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 369.45, ALogP 3.35, HBA 6, HBD 0, PSA 67.4, QED 0.43
Compound (SMILES): CC(/C=C/c1ccc(N(C)C)cc1)=N/NC1=NC(=O)CC(C(=O)Nc2ccc(Cl)cc2)S1
InChIKey: OMJDLVFBFYYCEA-DNFRVICZSA-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 470, ALogP 4.41, HBA 6, HBD 2, PSA 86.16, QED 0.48
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(-c3cccc(Cl)c3Cl)o2)[nH]n1
InChIKey: TVIMOZKHPKMPAB-UFWORHAWSA-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 363.2, ALogP 4.05, HBA 4, HBD 2, PSA 83.28, QED 0.54
Compound (SMILES): CN(C)/C=N/C(=S)Nc1ccc(Cl)cc1
InChIKey: RHZZAPBYVAKUFY-KPKJPENVSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 241.75, ALogP 2.63, HBA 1, HBD 1, PSA 27.63, QED 0.49
Compound (SMILES): COc1ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c(OC)c1
InChIKey: XRTGJXTVBGUUPV-ZVHZXABRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.43, ALogP 4.16, HBA 7, HBD 1, PSA 81.52, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)OCc2nnc(-c3ccccc3)o2)cc1
InChIKey: KDUGTLXFJSYSHM-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64622 nM (pChEMBL 4.190000057220459)
Descriptors: MW 387.42, ALogP 2.07, HBA 7, HBD 1, PSA 111.39, QED 0.62
Compound (SMILES): N#Cc1cccc(C(=O)Nc2n[nH]c3ccc(-c4cn(Cc5ccccc5)nn4)cc23)c1
InChIKey: KAZJIBCOYQRDGG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.45, ALogP 3.99, HBA 6, HBD 2, PSA 112.28, QED 0.45
Compound (SMILES): Nc1c(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cnc2c(-c3ccc4c(c3)OCO4)cnn12
InChIKey: FFCFHBVSGILIJY-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 532.48, ALogP 6.04, HBA 7, HBD 3, PSA 115.8, QED 0.26
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(-c2ccncc2)cc1
InChIKey: SYSUZXPGQXEWCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 288.35, ALogP 3.68, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): CC(Nc1cncc(-n2cnc3ccc(C#N)cc32)n1)c1ccccc1F
InChIKey: HZPACYSNLOCDLW-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.38, ALogP 4, HBA 6, HBD 1, PSA 79.42, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CCO)c5)cnc(N)c34)cc2)cc1
InChIKey: ULMCFLZUGRSEQA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.58, ALogP 5.05, HBA 8, HBD 4, PSA 127.32, QED 0.25
Compound (SMILES): O=C(N/N=C/C(Br)=C/c1ccccc1)c1cccnc1
InChIKey: TVSMUAJOTDYHDE-MCVIOFPKSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 330.19, ALogP 3.23, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: CYAJISAGHCQDHC-VIZOYTHASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.69, ALogP 2.91, HBA 5, HBD 1, PSA 97.74, QED 0.53
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1)c1cc(-c2ccc3c(c2)OCO3)[nH]n1
InChIKey: GSMLKIZHAYRAHI-DJKKODMXSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 350.33, ALogP 2.27, HBA 6, HBD 3, PSA 108.83, QED 0.49
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/n1c(S)nnc1-c1ccccc1Br
InChIKey: ZUBIFYNBSVHUMT-WSDLNYQXSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.37, ALogP 4.68, HBA 7, HBD 1, PSA 60.89, QED 0.36
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12
InChIKey: RVSKJUNTDGBSSS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.42, ALogP 3.61, HBA 5, HBD 2, PSA 88.49, QED 0.55
Compound (SMILES): O=C(N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccccc1Br
InChIKey: DBEUUUKJRTVJEG-BHGWPJFGSA-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 437.22, ALogP 5.49, HBA 3, HBD 1, PSA 54.6, QED 0.43
Compound (SMILES): O=C(N/N=C/C(Cl)=C\c1ccccc1)c1ccco1
InChIKey: AKHFEMBMIPNCMV-JXTNESPGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 274.71, ALogP 3.28, HBA 3, HBD 1, PSA 54.6, QED 0.69
Compound (SMILES): CCOC(=O)c1sc(N/N=C/c2cc(Br)c(O)c(OC)c2)nc1C
InChIKey: FWZFIRRSDKNWBE-REZTVBANSA-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 414.28, ALogP 3.55, HBA 8, HBD 2, PSA 93.04, QED 0.43
Compound (SMILES): COc1ccc(C)c(NCC(C)C(=O)O)c1
InChIKey: SZSPNQJIUSXSBT-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 223.27, ALogP 2.14, HBA 3, HBD 2, PSA 58.56, QED 0.8
Compound (SMILES): O=c1/c(=C/c2ccc(O)c([N+](=O)[O-])c2)sc2nc3ccccc3n12
InChIKey: ZBGHAIAFMRQBGO-ZSOIEALJSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3935.2 nM (pChEMBL 5.409999847412109)
Descriptors: MW 339.33, ALogP 2.07, HBA 7, HBD 1, PSA 97.74, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1ccncc1)CO2
InChIKey: HAIKPVBPMHLLAJ-NHDPSOOVSA-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 339.4, ALogP 2.67, HBA 5, HBD 1, PSA 72.81, QED 0.69
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(C3c4ccccc4CCc4ccccc43)c2=O)cc1
InChIKey: IPLCWJLBWRPXQF-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 444.92, ALogP 5.43, HBA 5, HBD 0, PSA 53.35, QED 0.42
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)CNCCCO)n2Cc1ccc(Cl)cc1
InChIKey: MTUYEDAOTOYINR-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14012
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 515.21, ALogP 7.9, HBA 4, HBD 2, PSA 37.19, QED 0.2
Compound (SMILES): COc1ccc(OC)c2[nH]c(C(=O)N/N=C/c3ccccc3O)cc12
InChIKey: RUWKJORHKBWQCL-VXLYETTFSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 1672 nM (pChEMBL 5.78000020980835)
Descriptors: MW 339.35, ALogP 2.65, HBA 5, HBD 3, PSA 95.94, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(NC(C)=O)c3ncc(-c4ccc(F)cc4)n3c2)cc1OC
InChIKey: BPTIDAQIINGEAV-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89216 nM (pChEMBL 4.050000190734863)
Descriptors: MW 405.43, ALogP 4.78, HBA 5, HBD 1, PSA 64.86, QED 0.52
Compound (SMILES): CC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)COc1ccc(C)cc1
InChIKey: BANYUMBDTLCHFA-NYRKXZQYSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 352.39, ALogP 3.31, HBA 5, HBD 1, PSA 69.15, QED 0.64
Compound (SMILES): S=C(N/N=C/c1cccs1)NC1CC2CCC1C2
InChIKey: XMFRBUFYKPKFES-RIYZIHGNSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 279.43, ALogP 2.73, HBA 3, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): O=C1Nc2ccccc2Nc2nnc(I)cc21
InChIKey: IFQICUARAXVEIQ-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.11, ALogP 2.39, HBA 4, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccccc1F
InChIKey: ZKUTUQGRBUSQEL-YDZHTSKRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.44, ALogP 4.5, HBA 5, HBD 1, PSA 59.28, QED 0.4
Compound (SMILES): CC(C)c1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4n3CCC4)nn12
InChIKey: BJJHHKOPTKQUFQ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.4, ALogP 4, HBA 6, HBD 0, PSA 60.9, QED 0.54
Compound (SMILES): N#C/C(=N\Nc1ccc(Cl)cc1)C(N)=S
InChIKey: RBXSHTPRUGKWLA-RIYZIHGNSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 238.7, ALogP 1.92, HBA 4, HBD 2, PSA 74.2, QED 0.48