lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nonc1C(=O)N/N=C/c1ccc(O)cc1
InChIKey: YGLDGDPJFYWBHB-WUXMJOGZSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 246.23, ALogP 0.85, HBA 6, HBD 2, PSA 100.61, QED 0.62
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C(\C)c2ccc(O)cc2O)c1
InChIKey: BTSAYBKBDLQAJE-DEDYPNTBSA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.48, ALogP 2.28, HBA 6, HBD 3, PSA 119.3, QED 0.48
Compound (SMILES): Oc1c(/C=N/c2ccccn2)sc2ccccc12
InChIKey: QAMFHXKQMYJFCD-CXUHLZMHSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP3 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 254.31, ALogP 3.75, HBA 4, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)c(F)c2)c1
InChIKey: QDOBTYVGPGFRCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ABL1
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Cn1cc(Nc2ncc(Br)c(Nc3ccccc3C(N)=O)n2)cn1
InChIKey: KHGPYYFCIAISBU-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKX
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 388.23, ALogP 2.56, HBA 7, HBD 3, PSA 110.75, QED 0.62
Compound (SMILES): C(=N/Nc1ncnc2ccccc12)\c1ccccc1
InChIKey: USQZQVMBYROFJP-VCHYOVAHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 248.29, ALogP 3.08, HBA 4, HBD 1, PSA 50.17, QED 0.57
Compound (SMILES): COc1ccc(/C(C)=N/Nc2ccccc2Cl)c(O)c1
InChIKey: LLWJFCIYOHKPAA-LICLKQGHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.75, ALogP 3.89, HBA 4, HBD 2, PSA 53.85, QED 0.66
Compound (SMILES): Nc1ncnc2sc3c(c12)-c1ccc(NC(=O)Nc2ccccc2)cc1CC3
InChIKey: LRLDYTTWQIFWBD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.47, ALogP 4.68, HBA 5, HBD 3, PSA 92.93, QED 0.47
Compound (SMILES): COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3)s2)c1
InChIKey: SJLQDZDKTVBBLP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ABL1
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.43, ALogP 4.31, HBA 4, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2[nH]nc3c2CCc2ccccc2-3)cc1OC
InChIKey: FJVRNILHLSRSBJ-WSDLNYQXSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 376.42, ALogP 2.96, HBA 5, HBD 2, PSA 88.6, QED 0.53
Compound (SMILES): Cc1nnc(-c2ccccc2)c(C#N)n1
InChIKey: RRGXUIOPSNOJDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NEK2
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 196.21, ALogP 1.72, HBA 4, HBD 0, PSA 62.46, QED 0.7
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: ZNACHRTUFLHBPR-JVWAILMASA-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 434.5, ALogP 4.8, HBA 5, HBD 2, PSA 87.96, QED 0.31
Compound (SMILES): Nc1nnc(-c2cc3c(Oc4ccc(Cl)cc4)cncc3s2)o1
InChIKey: LXVBELDBJGYFEM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 344.78, ALogP 4.37, HBA 7, HBD 1, PSA 87.06, QED 0.59
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: AZTASKRPWMAJOD-VGOFMYFVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.3, ALogP 2.02, HBA 5, HBD 2, PSA 106.69, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/N=C/c2ccc([N+](=O)[O-])o2)o1
InChIKey: LIELVKLOFLWIGJ-YDWXAUTNSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9361 nM (pChEMBL 5.03000020980835)
Descriptors: MW 278.18, ALogP 2.14, HBA 8, HBD 0, PSA 137.28, QED 0.47
Compound (SMILES): Cc1ccc(CNc2c(Nc3ccncc3)c(=O)c2=O)cc1
InChIKey: ASNQMAVHHGGQRB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FRK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 293.33, ALogP 2.34, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): O=C(N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: FQEQFDVHSZPCQG-NLRVBDNBSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 2165 nM (pChEMBL 5.670000076293945)
Descriptors: MW 525.66, ALogP 3.2, HBA 8, HBD 1, PSA 104.2, QED 0.38
Compound (SMILES): O=C(CCn1cnc(-c2ccccc2)c1-c1ccccc1)N/N=C/c1ccccc1O
InChIKey: GMKABSSSWHQPRP-WPWMEQJKSA-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 410.48, ALogP 4.46, HBA 5, HBD 2, PSA 79.51, QED 0.35
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/c1cccc(Cl)c1
InChIKey: STMHNEOUYCKQID-RGVLZGJSSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 380.86, ALogP 4.16, HBA 6, HBD 2, PSA 71.75, QED 0.41
Compound (SMILES): Nc1ncc(C=CC(=O)NCCCn2ccnc2)c2scc(-c3ccc(Br)cc3)c12
InChIKey: CXBBWVXSZINRCS-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.41, ALogP 4.72, HBA 6, HBD 2, PSA 85.83, QED 0.29
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(C(=O)NCCCCO)c2)n1
InChIKey: IZAGQAWPQKJTHN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 499.62, ALogP 5.47, HBA 5, HBD 4, PSA 108.28, QED 0.24
Compound (SMILES): O=[N+]([O-])c1cc(Cl)cc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1O
InChIKey: XROCZERGBSEKJR-RGVLZGJSSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  3523 nM (pChEMBL 5.453000068664551)
Descriptors: MW 499.96, ALogP 2.3, HBA 8, HBD 3, PSA 146.4, QED 0.24
Compound (SMILES): O=C(/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: HKVAIMNHXSOFMF-FCDQGJHFSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 482.25, ALogP 4.11, HBA 6, HBD 0, PSA 131.31, QED 0.48
Compound (SMILES): Oc1ccccc1/C=N/NC(=S)NC1CC2CC1C1C=CCC21
InChIKey: BBLRKWHKAFHADR-VXLYETTFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.45, ALogP 2.79, HBA 3, HBD 3, PSA 56.65, QED 0.35
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c(/C=N/CCO)c(O)c1ccccc12
InChIKey: OARQPERXYURWLM-KEBDBYFISA-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 341.36, ALogP 3.19, HBA 6, HBD 2, PSA 92.26, QED 0.55
Compound (SMILES): N=C(N)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.O=[N+]([O-])O
InChIKey: DLIYPYGOQBSDLZ-BUGNPGDCSA-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 329.41, ALogP 3.97, HBA 3, HBD 3, PSA 77.5, QED 0.38
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2cc(C)ccn2)cc1
InChIKey: LGVPPJGYVVELNV-CSKARUKUSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 1689 nM (pChEMBL 5.769999980926514)
Descriptors: MW 268.32, ALogP 3.21, HBA 4, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): Brc1ccc2c(c1)-c1[nH]ncc1C2
InChIKey: IIIJQZOSLLAVTL-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 235.08, ALogP 2.74, HBA 1, HBD 1, PSA 28.68, QED 0.64
Compound (SMILES): NC(=S)N/N=C1/CCSc2ccc3ccccc3c21
InChIKey: OIQDTDZIZWPLBP-WJDWOHSUSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 287.41, ALogP 2.87, HBA 3, HBD 2, PSA 50.41, QED 0.63
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1O)c1cccs1
InChIKey: JRWZNMYOTJJQNK-NTEUORMPSA-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 260.32, ALogP 2.61, HBA 4, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): CC(C)(C)Nc1ncnc2[nH]cc(-c3ccccc3)c12
InChIKey: ZDPGLLQANLROFM-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 266.35, ALogP 3.84, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cc(C)nc3ccccc23)c1O
InChIKey: NALIIICREMKATF-KEBDBYFISA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94103 nM (pChEMBL 4.026000022888184)
Descriptors: MW 380.36, ALogP 2.93, HBA 7, HBD 2, PSA 126.95, QED 0.4
Compound (SMILES): O=C(N/N=C/C=C\c1ccco1)c1cccnc1
InChIKey: CTXDMWBPCBADRF-LJSZJNSQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 241.25, ALogP 2.1, HBA 4, HBD 1, PSA 67.49, QED 0.66
Compound (SMILES): CCOc1ccccc1/N=c1\oc2cc(O)ccc2cc1C(=O)NCC1CCCO1
InChIKey: BWPVMCGLPZKKMJ-BZZOAKBMSA-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 408.45, ALogP 3.68, HBA 6, HBD 2, PSA 93.29, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(/C=N/C(C#N)=C(\N)C#N)cc1
InChIKey: GHXLYBBHNVZJOC-KZZQRDKKSA-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 267.34, ALogP 2.17, HBA 5, HBD 1, PSA 89.2, QED 0.65
Compound (SMILES): Cc1cccc(NC(=S)N/N=C/c2c[nH]c3ccccc23)c1
InChIKey: CSXGKNYVJLTPOJ-YBFXNURJSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 308.41, ALogP 3.8, HBA 2, HBD 3, PSA 52.21, QED 0.39
Compound (SMILES): CC(C)Nc1n[nH]c2ccc(N)cc12
InChIKey: DAHUEDOCTJXJLO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 190.25, ALogP 1.97, HBA 3, HBD 3, PSA 66.73, QED 0.63
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccccc3Cl)n2)c1
InChIKey: NFGDOBSPZSMDEB-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 537.05, ALogP 7.1, HBA 7, HBD 2, PSA 84.21, QED 0.23
Compound (SMILES): NCCOc1cccc(Nc2ccnc(N)n2)c1
InChIKey: HHBRVCNUTJEMPJ-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 245.29, ALogP 1.14, HBA 6, HBD 3, PSA 99.08, QED 0.73
Compound (SMILES): O=C(/C(=N/N=C/c1ccc(O)c(O)c1O)c1ccccc1)c1ccccc1
InChIKey: NXJQCFINFCCCIW-GDQHPZEDSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  50150 nM (pChEMBL 4.300000190734863)
Descriptors: MW 360.37, ALogP 3.51, HBA 6, HBD 3, PSA 102.48, QED 0.28
Compound (SMILES): Cc1cc(O)ccc1-n1c2cc(Cl)ccc2c(=O)c2c(N)nc(N)nc21
InChIKey: GXFGHUNNGNQSMQ-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK3
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.8, ALogP 2.77, HBA 7, HBD 3, PSA 120.05, QED 0.44
Compound (SMILES): O=C(N/N=C/c1coc2ccc(Cl)cc2c1=O)c1ccc(O)cc1
InChIKey: WOVDIZKRMKBTGE-UFWORHAWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.74, ALogP 2.92, HBA 5, HBD 2, PSA 91.9, QED 0.57
Compound (SMILES): COc1cc(N/N=C/c2ccccc2O)ncn1
InChIKey: KWHBUWIPMKCGAI-VIZOYTHASA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 > 29931 nM (pChEMBL 4.52400016784668)
Descriptors: MW 244.25, ALogP 1.64, HBA 6, HBD 2, PSA 79.63, QED 0.63
Compound (SMILES): Cc1cc(C)cc(/N=C/c2[nH]c3ccc(Br)c(Cl)c3c2O)c1
InChIKey: KSVYRFOUMFJHFK-DNTJNYDQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.67, ALogP 5.66, HBA 2, HBD 2, PSA 48.38, QED 0.56
Compound (SMILES): O=C(N/N=C/c1ccccc1Cl)c1[nH]c2ccc(Br)cc2c1-c1ccccc1
InChIKey: UGBITCZJVFUONY-DHRITJCHSA-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 452.74, ALogP 6.01, HBA 2, HBD 2, PSA 57.25, QED 0.29
Compound (SMILES): COc1cc(C(=O)Oc2ccccc2/C=N/NC(=O)c2ccc(Cl)cc2)cc(OC)c1OC
InChIKey: VYDWXPSVGKFSAK-VULFUBBASA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71463 nM (pChEMBL 4.145999908447266)
Descriptors: MW 468.89, ALogP 4.35, HBA 7, HBD 1, PSA 95.45, QED 0.23
Compound (SMILES): CC(N)COc1cnc(Cl)c(C=Cc2ccncc2)c1
InChIKey: OHPRWVPOPFGLJG-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 289.77, ALogP 3.03, HBA 4, HBD 1, PSA 61.03, QED 0.86
Compound (SMILES): OC(COc1cncc(C=Cc2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: WYLVFMBGPRCDQF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.44, ALogP 4.11, HBA 4, HBD 2, PSA 71.03, QED 0.51
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: MSNRYQLOMIQMBP-DHRITJCHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule inhibitors of LYP via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1784, AID2126, AID2135, AID2140, AID2682, AID2686, AID435024, AID435027, AID449726, AID449727, AID488869, AID488871, AID488884]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 396.41, ALogP 3.79, HBA 6, HBD 1, PSA 85.7, QED 0.42
Compound (SMILES): Cc1ccc(O)c(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)c1
InChIKey: JVGYVWIHLXCCDF-LPYMAVHISA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.39, ALogP 4.66, HBA 5, HBD 2, PSA 95.96, QED 0.39
Compound (SMILES): OC1=C(/C=N/c2ccc3c(c2)OCO3)CCc2ccccc21
InChIKey: PDICAZYAWFUCRU-VXLYETTFSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.32, ALogP 4.03, HBA 4, HBD 1, PSA 51.05, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(C(=O)N(CCN)CCO)c2)n1
InChIKey: XMEBXAAIDQRNQS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 514.63, ALogP 4.36, HBA 6, HBD 4, PSA 125.51, QED 0.28
Compound (SMILES): Sc1nnc(-c2cccnc2)n1/N=C/c1ccc(Br)s1
InChIKey: NFFANRPUQGNVSX-VIZOYTHASA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 366.27, ALogP 3.34, HBA 7, HBD 1, PSA 55.96, QED 0.57
Compound (SMILES): Fc1cccc(-c2c[nH]c3ncccc23)c1
InChIKey: JIYNLLZDWHPTOM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 212.23, ALogP 3.37, HBA 1, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Cl
InChIKey: OWRXHGAFWZFFCW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 479.95, ALogP 3.55, HBA 9, HBD 3, PSA 123.7, QED 0.42
Compound (SMILES): Cn1c(/C=N/Nc2nc3ccccc3[nH]2)nc2ccccc21
InChIKey: SEZWJJJSIXKMJH-LICLKQGHSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 290.33, ALogP 2.9, HBA 5, HBD 2, PSA 70.89, QED 0.45
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1)Nc1ccccc1
InChIKey: CCINUCVYCWIIPV-OEAKJJBVSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 389.41, ALogP 3.17, HBA 5, HBD 3, PSA 100.02, QED 0.43
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cc(C(=O)O)ccc4F)cc3)c12
InChIKey: XAHJIRNRDAKTEF-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.39, ALogP 4.29, HBA 4, HBD 5, PSA 133.13, QED 0.35
Compound (SMILES): COc1cccc2c(SCC(=O)N/N=C/c3ccc(O)c(O)c3)cc(C)nc12
InChIKey: LSDJWAQYWLHDKR-UFFVCSGVSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.46, ALogP 3.21, HBA 7, HBD 3, PSA 104.04, QED 0.26
Compound (SMILES): C/C(=N/NC(N)=S)c1cc2ccc(O)cc2oc1=O
InChIKey: JGGMVWOFVXGNGI-NSIKDUERSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 277.31, ALogP 1.06, HBA 5, HBD 3, PSA 100.85, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C/c3ccc(O)c(O)c3)s2)cc1
InChIKey: OCCKQEHFGGLPHK-KEBDBYFISA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.44, ALogP 2.2, HBA 8, HBD 4, PSA 136.8, QED 0.28
Compound (SMILES): NC(COCc1ccccc1)COc1cncc(C=Cc2ccncc2)c1
InChIKey: XFTPNRUQKBIHDT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 361.45, ALogP 3.57, HBA 5, HBD 1, PSA 70.26, QED 0.63
Compound (SMILES): Cc1cccc(NC(=S)N/N=C/c2ccc([N+](=O)[O-])s2)c1
InChIKey: LDIYKAIBQSIQBY-RIYZIHGNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 320.4, ALogP 3.29, HBA 5, HBD 2, PSA 79.56, QED 0.39
Compound (SMILES): C#Cc1cn(C2CCCC2)c2ncnc(N)c12
InChIKey: ATGVCJYHNOSZEV-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 226.28, ALogP 2.11, HBA 4, HBD 1, PSA 56.73, QED 0.76
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(Nc4nc5ccccc5o4)cc3)cnc(N)c2s1
InChIKey: MCKPYPWHBUXLEZ-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.45, ALogP 4.53, HBA 7, HBD 3, PSA 120.06, QED 0.41
Compound (SMILES): CCCn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIKey: XBYVOPRDASFDMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FRK
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 486.58, ALogP 6.6, HBA 6, HBD 3, PSA 97.86, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3c(F)ccc4[nH]nc(N)c34)cc2)ccc1F
InChIKey: ZQQVWTACALNOAJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.4, ALogP 5.04, HBA 3, HBD 4, PSA 95.83, QED 0.39
Compound (SMILES): COCCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)S/C1=N\c1ccccc1
InChIKey: VXXIKDZMTDKJLQ-HZPABMAHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 518.59, ALogP 5.22, HBA 7, HBD 1, PSA 97.66, QED 0.37
Compound (SMILES): CC(C)(O)CNc1nccc(-c2c(-c3ccc(F)cc3F)nc3c(CC4CC4)nccn23)n1
InChIKey: SXBYKNSSEVQWPL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AXL
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 450.49, ALogP 4.27, HBA 7, HBD 2, PSA 88.23, QED 0.44
Compound (SMILES): O=C(N/N=C\c1cc(Br)c(Br)o1)C1COc2ccccc2O1
InChIKey: HXZATFHWUJOHEE-FMQZQXMHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.05, ALogP 3.09, HBA 5, HBD 1, PSA 73.06, QED 0.6
Compound (SMILES): Brc1ccc2[nH]nc(-c3ccccc3)c2c1
InChIKey: QXKKPVVOOWBLND-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 273.13, ALogP 3.99, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1ccc2c(c1)OCO2
InChIKey: FYKOPHGQFPBGGR-VIZOYTHASA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631, 1379 ]
Measurement: Potency = 12982 nM (pChEMBL 4.889999866485596)
Descriptors: MW 272.26, ALogP 2.08, HBA 5, HBD 1, PSA 73.06, QED 0.69
Compound (SMILES): C/C(=N/NC(=O)c1cc(O)c(O)c(O)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: HYFNZMWEZPPLLE-PXNMLYILSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.28, ALogP 1.87, HBA 7, HBD 4, PSA 145.29, QED 0.29
Compound (SMILES): O=C(N/N=C/c1sc(=O)n(-c2ccccc2)c1Cl)c1ccccc1
InChIKey: YXBDDLODXDRUNS-YBFXNURJSA-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 357.82, ALogP 3.32, HBA 5, HBD 1, PSA 63.46, QED 0.57
Compound (SMILES): CC(=O)c1cccc(-c2ccc3nccn3n2)c1
InChIKey: TXFWBPVZZNCVHL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 237.26, ALogP 2.6, HBA 4, HBD 0, PSA 47.26, QED 0.64
Compound (SMILES): COc1cc(C=C(C#N)c2nc3ccccc3[nH]2)c(Br)cc1O
InChIKey: GHMRUNOHAHJNNA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 370.21, ALogP 4.1, HBA 4, HBD 2, PSA 81.93, QED 0.68
Compound (SMILES): O=C(CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)NN=Cc1c[nH]c2ccccc12
InChIKey: OQUHAFCCSZWHJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 436.82, ALogP 4.71, HBA 3, HBD 3, PSA 86.35, QED 0.39
Compound (SMILES): CC(C)N(CCCN)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIKey: STUPRWVTVIXNLF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 526.69, ALogP 6.17, HBA 5, HBD 3, PSA 105.28, QED 0.26
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCNS(C)(=O)=O)cnc(N)c34)cc2)c1
InChIKey: MQRDVGBWWVWMEN-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 505.63, ALogP 4.4, HBA 6, HBD 4, PSA 126.21, QED 0.3
Compound (SMILES): Nc1ccc(-c2cncc(OCC(N)Cc3c[nH]c4ccccc34)c2)cc1C(=O)c1ccccc1F
InChIKey: GBJPKZOWVNKHRB-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDPK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 480.54, ALogP 5.13, HBA 5, HBD 3, PSA 107.02, QED 0.21
Compound (SMILES): CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)S/C1=N\c1cccc(C(=O)O)c1
InChIKey: YWRGQXIDZMNJKU-XHFTXJRRSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 493.5, ALogP 5.19, HBA 8, HBD 1, PSA 135.48, QED 0.27
Compound (SMILES): COc1ccc(N/N=C(\C=N\O)C(=O)c2ccc(OC)cc2)cc1
InChIKey: KYKMZUXBBDSRCP-FMRGZHNDSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.34, ALogP 2.81, HBA 7, HBD 2, PSA 92.51, QED 0.35
Compound (SMILES): CC(/C=C/c1ccccc1)=N\NC(N)=S
InChIKey: AIVYBZNYDAYFOK-NJHPPEEMSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 219.31, ALogP 1.91, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): NC1CCCCC1Nc1nc(Cl)cc(-c2c[nH]c3ncccc23)n1
InChIKey: DQPYZHUAILXFJI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK17A
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 342.83, ALogP 3.36, HBA 5, HBD 3, PSA 92.51, QED 0.63
Compound (SMILES): CC(N)C1CCC(C(=O)Nc2ccncc2)CC1
InChIKey: IYOZTVGMEWJPKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2c(C(F)(F)F)cccc12
InChIKey: FGLPGUCHBHILNS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.27, ALogP 3.69, HBA 4, HBD 2, PSA 79.8, QED 0.75
Compound (SMILES): CCc1c(-c2ccc(C(C)=O)cc2)[nH]c2nccnc12
InChIKey: QZPFUALVXZAFDD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1B
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 265.32, ALogP 3.39, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): Cc1nonc1C(=O)N/N=C/c1ccc(O)cc1
InChIKey: YGLDGDPJFYWBHB-WUXMJOGZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 246.23, ALogP 0.85, HBA 6, HBD 2, PSA 100.61, QED 0.62
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C(\C)c2ccc(O)cc2O)c1
InChIKey: BTSAYBKBDLQAJE-DEDYPNTBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.48, ALogP 2.28, HBA 6, HBD 3, PSA 119.3, QED 0.48
Compound (SMILES): Oc1c(/C=N/c2ccccn2)sc2ccccc12
InChIKey: QAMFHXKQMYJFCD-CXUHLZMHSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP3 in yeast using a Caspase-1-ASC counter screen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 254.31, ALogP 3.75, HBA 4, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)c(F)c2)c1
InChIKey: QDOBTYVGPGFRCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BLK
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Cn1cc(Nc2ncc(Br)c(Nc3ccccc3C(N)=O)n2)cn1
InChIKey: KHGPYYFCIAISBU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 388.23, ALogP 2.56, HBA 7, HBD 3, PSA 110.75, QED 0.62
Compound (SMILES): Nc1ncnc2sc3c(c12)-c1ccc(NC(=O)Nc2ccccc2)cc1CC3
InChIKey: LRLDYTTWQIFWBD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 387.47, ALogP 4.68, HBA 5, HBD 3, PSA 92.93, QED 0.47
Compound (SMILES): COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3)s2)c1
InChIKey: SJLQDZDKTVBBLP-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 338.43, ALogP 4.31, HBA 4, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2[nH]nc3c2CCc2ccccc2-3)cc1OC
InChIKey: FJVRNILHLSRSBJ-WSDLNYQXSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.42, ALogP 2.96, HBA 5, HBD 2, PSA 88.6, QED 0.53
Compound (SMILES): Cc1nnc(-c2ccccc2)c(C#N)n1
InChIKey: RRGXUIOPSNOJDU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 196.21, ALogP 1.72, HBA 4, HBD 0, PSA 62.46, QED 0.7
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: ZNACHRTUFLHBPR-JVWAILMASA-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 434.5, ALogP 4.8, HBA 5, HBD 2, PSA 87.96, QED 0.31
Compound (SMILES): Nc1nnc(-c2cc3c(Oc4ccc(Cl)cc4)cncc3s2)o1
InChIKey: LXVBELDBJGYFEM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 344.78, ALogP 4.37, HBA 7, HBD 1, PSA 87.06, QED 0.59