lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2ccccn2)cc1OC
InChIKey: QFGCKIFQWCXHIM-ZVHZXABRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.43, ALogP 3.12, HBA 6, HBD 2, PSA 101.91, QED 0.47
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C/C=C/c2ccco2)cc1
InChIKey: ZLIKBJDOAKQJLS-PAKBQEMXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.31, ALogP 2.78, HBA 4, HBD 1, PSA 63.83, QED 0.66
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1ccccc1OC
InChIKey: DXKUQWIDSXPJGS-RMLRFSFXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 498.5, ALogP 3.22, HBA 9, HBD 0, PSA 117.4, QED 0.26
Compound (SMILES): Cc1ccc(-c2cc3nc(Br)cnc3[nH]2)cc1
InChIKey: SHZPFCZPWGVEED-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 288.15, ALogP 3.7, HBA 2, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(O)CO)c5)cnc(N)c34)cc2)cc1
InChIKey: BRTHUECZMVKNMQ-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 > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 530.61, ALogP 4.41, HBA 9, HBD 5, PSA 147.55, QED 0.2
Compound (SMILES): Cc1nnc(N/N=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)n1N
InChIKey: AHDDCMOGLYOSKM-PXNMLYILSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.3, ALogP 1.91, HBA 9, HBD 2, PSA 137.4, QED 0.32
Compound (SMILES): N#CC1=CN(Cc2ccccc2)C=C(/C=N/Nc2ccccc2)C1
InChIKey: PBIDASPWDOYNKT-LPYMAVHISA-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 314.39, ALogP 4.28, HBA 4, HBD 1, PSA 51.42, QED 0.66
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(Cl)cc2)c2c3ccccc3c(O)c3cccc1c23
InChIKey: ISAPUFQOPMXGGF-DAFNUICNSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.84, ALogP 5.45, HBA 3, HBD 1, PSA 52.9, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C\c2ccccc2OCc2ccccc2)cc1
InChIKey: FQXFGPMPRRDVRN-JCMHNJIXSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 380.47, ALogP 3.89, HBA 4, HBD 1, PSA 67.76, QED 0.5
Compound (SMILES): O=C(N/N=C/c1cc2ccccc2nc1Cl)[C@H]1C[C@@H]1c1ccccc1
InChIKey: PLWXVAFEDPZLBS-BYVAVYOLSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  39900 nM (pChEMBL 4.39900016784668)
Descriptors: MW 349.82, ALogP 4.14, HBA 3, HBD 1, PSA 54.35, QED 0.44
Compound (SMILES): COc1ccc(N/N=C(/C)c2cnnc(-c3ccccc3)n2)cc1
InChIKey: LZPOUAUGKDNMTR-BKUYFWCQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.37, ALogP 3.38, HBA 6, HBD 1, PSA 72.29, QED 0.58
Compound (SMILES): CC1(C)C2CC=C(/C=N/NC(=O)c3ccccc3O)C1C2
InChIKey: MHMOFKDAGZUTBJ-VCHYOVAHSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.36, ALogP 3.1, HBA 3, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): Cc1ccsc1/C=N/Nc1nc2ccccc2s1
InChIKey: ZRMZMTYKLUGUOI-RIYZIHGNSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.39, ALogP 4.11, HBA 5, HBD 1, PSA 37.28, QED 0.58
Compound (SMILES): COc1cc(/C=N/Nc2ncnc3sc4c(c23)CCC4)ccc1O
InChIKey: ZEQVPYCTTMNPIL-DNTJNYDQSA-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 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 340.41, ALogP 3.34, HBA 7, HBD 2, PSA 79.63, QED 0.56
Compound (SMILES): Cc1cccc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)c1
InChIKey: HSKAZIJJKRAJAV-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.5, ALogP 3.08, HBA 8, HBD 1, PSA 84.76, QED 0.44
Compound (SMILES): COc1cc(Br)cc(/C=N/NC(=O)C(C)n2cc([N+](=O)[O-])c(OC)n2)c1O
InChIKey: LNYRXTMMCOETEA-UBKPWBPPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.23, ALogP 1.99, HBA 9, HBD 2, PSA 141.11, QED 0.38
Compound (SMILES): COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)ccc1OC(C)C(=O)O
InChIKey: SLOXYCFIBLYCLA-WBYAUDGUSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 478.53, ALogP 4.94, HBA 7, HBD 1, PSA 101.57, QED 0.46
Compound (SMILES): Nc1n[nH]c2c(OCCCn3cccc3)ccc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: GSYNTOXSBKQRAW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 500.99, ALogP 6.38, HBA 5, HBD 4, PSA 109.99, QED 0.19
Compound (SMILES): N=C(N)N/N=C/c1ccc2cccc(OCc3ccccc3)c2n1
InChIKey: NHNDYSMOBYHFIK-SRZZPIQSSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 319.37, ALogP 2.63, HBA 4, HBD 3, PSA 96.38, QED 0.38
Compound (SMILES): CC(=O)c1sc(N/N=C\c2ccccc2O)nc1C
InChIKey: BQWRFFPRJSNFCX-AUWJEWJLSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.33, ALogP 2.81, HBA 6, HBD 2, PSA 74.58, QED 0.51
Compound (SMILES): CC(C)Cn1c(N)nc2ccc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc21
InChIKey: VLEFVPMCVJDTHZ-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.5, ALogP 5.46, HBA 6, HBD 1, PSA 61.14, QED 0.43
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2ccccc2)o1
InChIKey: FIPAAZKBGLEFFX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 245.31, ALogP 2.11, HBA 3, HBD 2, PSA 63.55, QED 0.49
Compound (SMILES): COc1ccc(/C=N/Nc2nccnc2Cl)c(OC)c1
InChIKey: PZQNZFSGOVVLKX-CAOOACKPSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 292.73, ALogP 2.59, HBA 6, HBD 1, PSA 68.63, QED 0.68
Compound (SMILES): CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cccc(O)c1
InChIKey: PIUUJWICZDNLGV-KAXIZBKFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 413.52, ALogP 4.39, HBA 7, HBD 1, PSA 65.37, QED 0.75
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc(N)c1C#N
InChIKey: COXAYYYYHKFAMH-ZVBGSRNCSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.4, ALogP 3.44, HBA 8, HBD 2, PSA 147.55, QED 0.38
Compound (SMILES): Cc1nc2c(C)cccc2cc1C(=O)N/N=C/c1ccc(N(C)C)cc1
InChIKey: NWDAXVNTLUKNPA-LPYMAVHISA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.43, ALogP 3.68, HBA 4, HBD 1, PSA 57.59, QED 0.58
Compound (SMILES): Cc1n[nH]c2ncc(C#N)c(-c3ccccc3)c12
InChIKey: BTHLNBWTKKAULX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 234.26, ALogP 2.81, HBA 3, HBD 1, PSA 65.36, QED 0.7
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(NC(=O)c3csc4ncnc(N)c34)cc2)c1
InChIKey: KWRXWPRFIUJQBP-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.48, ALogP 4.48, HBA 6, HBD 4, PSA 122.03, QED 0.39
Compound (SMILES): CCN1C(=O)/C(=C\c2c[nH]c3ccccc23)S/C1=N\c1ccc(C)cc1
InChIKey: KWZMZBPMHJSKNY-CRUFNBOHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.47, ALogP 5.1, HBA 3, HBD 1, PSA 48.46, QED 0.66
Compound (SMILES): COc1cccc(OCc2cc(/C=N/NC(=O)c3cc[nH]n3)ccc2OC)c1
InChIKey: UUOOWDUXIYPMLW-WSDLNYQXSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.4, ALogP 2.77, HBA 6, HBD 2, PSA 97.83, QED 0.46
Compound (SMILES): Nc1ncc(-c2ccoc2)c2scc(-c3ccc(NC(=O)Nc4ccccc4F)cc3)c12
InChIKey: CNTCGRJDUJEUDG-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 444.49, ALogP 6.59, HBA 5, HBD 3, PSA 93.18, QED 0.29
Compound (SMILES): O=[N+]([O-])c1ccccc1N/N=C\c1ccccc1F
InChIKey: VKIZBZZUXBAISM-DHDCSXOGSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 259.24, ALogP 3.18, HBA 4, HBD 1, PSA 67.53, QED 0.52
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC4(O)CC4)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: FFQQZBOORWKWDZ-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.41, ALogP 3.38, HBA 7, HBD 2, PSA 88.23, QED 0.53
Compound (SMILES): C=CCNC(=S)N/N=C(\C)c1cccc(OC)c1
InChIKey: YMZWAASGQYGMNC-XNTDXEJSSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 263.37, ALogP 2.07, HBA 3, HBD 2, PSA 45.65, QED 0.37
Compound (SMILES): CN(C)CC(=O)Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12
InChIKey: FLHJZUQGFPJXRD-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 375.44, ALogP 2.37, HBA 6, HBD 2, PSA 91.73, QED 0.54
Compound (SMILES): Cc1nn(C(C)(C)C)c(C)c1/C=N/OC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: FUPRLICYSOIIGG-AWQFTUOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.28, ALogP 5.14, HBA 5, HBD 1, PSA 68.51, QED 0.45
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): Oc1sc(/C=N/c2ccccc2)c2ccccc12
InChIKey: MCBTWKHMXCLBPH-MHWRWJLKSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 253.33, ALogP 4.36, HBA 3, HBD 1, PSA 32.59, QED 0.68
Compound (SMILES): COc1cc(/C=N/Nc2nc3ccccc3s2)cc([N+](=O)[O-])c1O
InChIKey: KSZAFFRWOCWNFB-LZYBPNLTSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.35, ALogP 3.36, HBA 8, HBD 2, PSA 109.88, QED 0.42
Compound (SMILES): c1ccc(C2CCc3[nH]ncc32)cc1
InChIKey: PGSUFHVQHTYLLT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK9
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 184.24, ALogP 2.49, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=S)Nc2cccc(Cl)c2)c1O
InChIKey: YFJGFVLHZQRZCR-CNHKJKLMSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.83, ALogP 2.56, HBA 5, HBD 4, PSA 89.77, QED 0.38
Compound (SMILES): CN(C)C1CCCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)C1
InChIKey: VVEGARMQKNYDID-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 370.89, ALogP 3.96, HBA 5, HBD 2, PSA 69.73, QED 0.68
Compound (SMILES): O=C(N/N=C/c1coc2ccccc2c1=O)c1cc2ccccc2o1
InChIKey: ACEINHAVRVABLI-KEBDBYFISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.31, ALogP 3.3, HBA 5, HBD 1, PSA 84.81, QED 0.46
Compound (SMILES): CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1nc[nH]n1
InChIKey: QGSGCSJGERQTDB-KCVFQHSDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.48, ALogP 3.19, HBA 7, HBD 1, PSA 77.48, QED 0.83
Compound (SMILES): Cn1cccc1/C=N/NC(=O)c1cc(-c2cccs2)nc2ccccc12
InChIKey: JZKBELWWAKACNN-FYJGNVAPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.44, ALogP 4.07, HBA 5, HBD 1, PSA 59.28, QED 0.44
Compound (SMILES): Oc1ccc(Cl)cc1C1=NNC(c2ccc3c(c2)OCCO3)C1
InChIKey: YCFLNCCUABHORO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK8
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 330.77, ALogP 3.26, HBA 5, HBD 2, PSA 63.08, QED 0.89
Compound (SMILES): CC/N=C1\S/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N1CC
InChIKey: SUNJRYRQKVTSKW-CMLHKUKGSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 370.43, ALogP 3.96, HBA 5, HBD 1, PSA 83.11, QED 0.81
Compound (SMILES): CC1CCC/C(=N/Nc2nc3ccccc3s2)C1
InChIKey: JJGOYBMRUHKVKA-WJDWOHSUSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 259.38, ALogP 4.27, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): C/C(=N\NC(=O)c1cc2ccccc2cc1O)c1cc2ccccc2o1
InChIKey: VZBRRSSPXOLQTH-LPYMAVHISA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 344.37, ALogP 4.45, HBA 4, HBD 2, PSA 74.83, QED 0.43
Compound (SMILES): CCc1ccc(-c2cc(C(=O)N/N=C/c3c[nH]c4ccccc34)[nH]n2)cc1
InChIKey: YCKCNGFJXBSDHE-YDZHTSKRSA-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 357.42, ALogP 3.88, HBA 3, HBD 3, PSA 85.93, QED 0.37
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCC(N)Cc4cccc(OC(F)(F)F)c4)c3)cc12
InChIKey: VXYDJXMHISGSDA-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.44, ALogP 4.78, HBA 5, HBD 2, PSA 86.05, QED 0.43
Compound (SMILES): Cc1csc2nc(N)nn12
InChIKey: CQMXVRSRZTVQPU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 154.2, ALogP 0.68, HBA 5, HBD 1, PSA 56.21, QED 0.61
Compound (SMILES): COc1cccc(C(C)NC(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)c1
InChIKey: XSRHBCYNCKAFKS-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 376.46, ALogP 4.13, HBA 3, HBD 2, PSA 70.25, QED 0.72
Compound (SMILES): C/C(=N\NC(=S)NCCc1ccccc1)c1ccc(Cl)cc1Cl
InChIKey: WRQPNTFOWSEHKM-CIAFOILYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.32, ALogP 4.42, HBA 2, HBD 2, PSA 36.42, QED 0.47
Compound (SMILES): CC(=O)Nc1sc(N/N=C\c2cccc(Cl)c2)nc1-c1cccs1
InChIKey: SNNXIDMPRRJETB-NVMNQCDNSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 376.89, ALogP 4.93, HBA 6, HBD 2, PSA 66.38, QED 0.49
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(S(N)(=O)=O)ccc21
InChIKey: HTFUALRVBWXBOM-UZYVYHOESA-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 462.53, ALogP 1.87, HBA 9, HBD 1, PSA 133.71, QED 0.46
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CCC(N2CCCC2)CC1
InChIKey: ZHTVWJDQZBBZHV-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 467.62, ALogP 5.84, HBA 6, HBD 1, PSA 69.2, QED 0.39
Compound (SMILES): O=C(N/N=C/c1cn(-c2cccs2)nc1-c1ccccc1)c1ccccc1O
InChIKey: NZZRCEWBJLKSKF-LPYMAVHISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.45, ALogP 4.07, HBA 6, HBD 2, PSA 79.51, QED 0.4
Compound (SMILES): Fc1cccc(/C=N/Nc2[nH]cnc3ncnc2-3)c1
InChIKey: CGTJZXDMSBUDQY-BLLMUTORSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.24, ALogP 1.89, HBA 5, HBD 2, PSA 78.85, QED 0.55
Compound (SMILES): CCOc1ccc(/C=N/Nc2nc(C)cs2)c(O)c1
InChIKey: UZCLFNGOHMCJAM-VGOFMYFVSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 277.35, ALogP 3, HBA 6, HBD 2, PSA 66.74, QED 0.65
Compound (SMILES): CCOc1cc(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)cc(Br)c1OCc1ccccc1C
InChIKey: HADVLMGDQBFDRW-BRJLIKDPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 530.38, ALogP 4.3, HBA 8, HBD 1, PSA 120.88, QED 0.24
Compound (SMILES): O=C(O)c1ccc(/C=N/Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: MGNKAYVHQXZEJO-DJKKODMXSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 308.26, ALogP 3.85, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCN)cnc(N)c34)cc2)c1
InChIKey: SFPWNTQWFFNJIH-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 427.53, ALogP 4.81, HBA 5, HBD 4, PSA 106.06, QED 0.35
Compound (SMILES): Cn1c(N)c(C(=O)N/N=C/c2ccccc2)sc1=S
InChIKey: FDULOSNQQBHPAU-VGOFMYFVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 292.39, ALogP 2.16, HBA 6, HBD 2, PSA 72.41, QED 0.52
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1COc1ccc(F)cc1F
InChIKey: XQONTDLMUPBAQO-RPPGKUMJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.47, ALogP 4.34, HBA 5, HBD 2, PSA 88.6, QED 0.42
Compound (SMILES): CC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: MCBPNFWHHNJTGN-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EEF2K
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.33, ALogP 2.59, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): FC(F)(F)c1cccc(CNc2cc(-c3c[nH]c4ncccc34)ncn2)c1
InChIKey: KBDRSPRFXNCQAM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.35, ALogP 4.65, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): c1ccc2c(c1)nnn2Cc1cn(-c2ccc3[nH]ncc3c2)nn1
InChIKey: SODGZPDNROVASD-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 316.33, ALogP 1.94, HBA 7, HBD 1, PSA 90.1, QED 0.55
Compound (SMILES): C(=Cc1cncc(OC2CCNC2)c1)c1ccncc1
InChIKey: BEJGILHFZNTYCX-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 267.33, ALogP 2.39, HBA 4, HBD 1, PSA 47.04, QED 0.92
Compound (SMILES): Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3ccccn3)cc2)n1
InChIKey: FNVNVEAPQYPLRM-WSDLNYQXSA-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.47, ALogP 3.54, HBA 6, HBD 1, PSA 80.13, QED 0.31
Compound (SMILES): Cn1cccc1/C=N/NC(=O)c1cc2ccccc2cc1O
InChIKey: NXNGYVZNLBOYEJ-WOJGMQOQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 293.33, ALogP 2.65, HBA 4, HBD 2, PSA 66.62, QED 0.58
Compound (SMILES): O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1c[nH]c2ccccc12
InChIKey: HZNIIVLXLZHRBE-AUEPDCJTSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 474.04, ALogP 5.21, HBA 7, HBD 2, PSA 83.03, QED 0.21
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1c1ncc2cnc3[nH]ccc3n12
InChIKey: FHIVNWJIENRJBH-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 322.37, ALogP 2.08, HBA 5, HBD 1, PSA 90.08, QED 0.78
Compound (SMILES): CN(C)c1cccc(/C=C(\C#N)c2ccccc2)c1
InChIKey: JDZSJXYNKBVSLD-LFIBNONCSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 248.33, ALogP 3.82, HBA 2, HBD 0, PSA 27.03, QED 0.61
Compound (SMILES): COc1ccc(CCN2C(=O)CS/C2=N\c2ccc(C(C)C)cc2)cc1OC
InChIKey: FTIJOYTWXHTOBT-FCQUAONHSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 398.53, ALogP 4.63, HBA 5, HBD 0, PSA 51.13, QED 0.68
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1
InChIKey: CLJPDYMKWKWPJY-JVWAILMASA-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 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 405.46, ALogP 4.76, HBA 3, HBD 1, PSA 61.77, QED 0.38
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1ccc(F)cc1
InChIKey: XZONYYFHQICDAM-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 412.43, ALogP 4.26, HBA 5, HBD 2, PSA 88.49, QED 0.45
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c1
InChIKey: RYMBMAVHNVPXJR-UDWIEESQSA-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 = 4298 nM (pChEMBL 5.369999885559082)
Descriptors: MW 444.43, ALogP 2.76, HBA 8, HBD 2, PSA 153.14, QED 0.31
Compound (SMILES): Oc1ccc(/C=N/N=C(c2ccccc2)c2ccccc2)c(O)c1O
InChIKey: YBAIWUIPYQTZEG-FYJGNVAPSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 332.36, ALogP 3.67, HBA 5, HBD 3, PSA 85.41, QED 0.39
Compound (SMILES): CCN(CC)c1ccc(/C=N/N=C(N)N)c(O)c1
InChIKey: CUTOJOYRQDEGLS-OVCLIPMQSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54687 nM (pChEMBL 4.26200008392334)
Descriptors: MW 249.32, ALogP 0.85, HBA 4, HBD 3, PSA 100.23, QED 0.41
Compound (SMILES): NCCCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3n[nH]c(=O)c4ccccc34)cc2)c1
InChIKey: FUSGHFKTWQRWPV-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 477.55, ALogP 2.47, HBA 6, HBD 4, PSA 147.04, QED 0.29
Compound (SMILES): COc1cccc(NC(=S)N/N=C2\CC3CCC2(C)C3(C)C)c1
InChIKey: UHLHPOAKYMBUPI-HMMYKYKNSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.49, ALogP 4.18, HBA 3, HBD 2, PSA 45.65, QED 0.64
Compound (SMILES): C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccccc1O
InChIKey: XGSLUVVSOPYNSC-KPKJPENVSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 305.25, ALogP 0.09, HBA 9, HBD 2, PSA 148.43, QED 0.45
Compound (SMILES): CC(/C=C/c1ccc(N(C)C)cc1)=N\N=C(/N)SC1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIKey: JWNVEWPCHLOLHW-KDHSSDPGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 479.56, ALogP 3.22, HBA 7, HBD 2, PSA 128.66, QED 0.27
Compound (SMILES): C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccc(N2CCOCC2)cc1
InChIKey: ZXNGJDRWRMNOQI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.26, ALogP 4.06, HBA 5, HBD 1, PSA 49.75, QED 0.66
Compound (SMILES): Cc1cc(O)nc(N/N=C/C2=C(N3CCOCC3)/C(=C\c3ccc(Cl)cc3)CC2)n1
InChIKey: LAJFUWIFBNQJGS-ZXABZMOOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.92, ALogP 4.01, HBA 7, HBD 2, PSA 82.87, QED 0.56
Compound (SMILES): CC(C)Cc1cc(-c2ccc3[nH]nc(N)c3c2)on1
InChIKey: FQEODTMNWMDUMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 256.31, ALogP 3, HBA 4, HBD 2, PSA 80.73, QED 0.75
Compound (SMILES): Cn1cc(C(=O)N/N=C/C(Br)=C\c2ccccc2)ccc1=O
InChIKey: PRSQVYWGYRCJLE-FCJXZZIYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 360.21, ALogP 2.54, HBA 4, HBD 1, PSA 63.46, QED 0.67
Compound (SMILES): O=c1c(Cl)c(N/N=C/c2ccc(Cl)cc2)cnn1-c1ccccc1
InChIKey: ARIPLIRHYNVNGN-KEBDBYFISA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 359.22, ALogP 3.99, HBA 5, HBD 1, PSA 59.28, QED 0.57
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NC(=O)Cc2ccccc2)o1
InChIKey: DZWVJHIANBLEEN-FYJGNVAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 363.37, ALogP 3.86, HBA 5, HBD 1, PSA 97.74, QED 0.41
Compound (SMILES): CN(C)CCCOc1cc2c(c(-c3ccc(Nc4nc5ccccc5o4)cc3)c1)CNC2=O
InChIKey: DZGATJHVQUFYSK-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MINK
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.52, ALogP 4.81, HBA 6, HBD 2, PSA 79.63, QED 0.38
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/c1cccs1
InChIKey: VKVKLBBLGMJVQO-LICLKQGHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 88800 nM (pChEMBL 4.052000045776367)
Descriptors: MW 352.45, ALogP 3.57, HBA 7, HBD 2, PSA 71.75, QED 0.44
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2ccccc2[N+](=O)[O-])cc1O
InChIKey: BTFZMLMPBYKRGU-CXUHLZMHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 1738 nM (pChEMBL 5.760000228881836)
Descriptors: MW 346.37, ALogP 2.63, HBA 6, HBD 3, PSA 109.02, QED 0.33
Compound (SMILES): Cc1cc(OCc2cccc(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1
InChIKey: LKCNOGUUCKOMBY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 379.38, ALogP 4.11, HBA 3, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): Nc1ncc(-c2ccoc2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: CQBBMNXXVMOFCA-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 444.49, ALogP 6.59, HBA 5, HBD 3, PSA 93.18, QED 0.29
Compound (SMILES): NC(COc1cncc(-c2cc3ccncc3s2)c1)Cc1c[nH]c2ccccc12
InChIKey: GWJHMRBQEUHFOC-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 400.51, ALogP 4.79, HBA 5, HBD 2, PSA 76.82, QED 0.43
Compound (SMILES): C#CCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cccc(OC)c21
InChIKey: DTRVITGVFDLNCO-VLGSPTGOSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 407.31, ALogP 3.91, HBA 5, HBD 0, PSA 43.59, QED 0.62
Compound (SMILES): O=C(N/N=C/C(Cl)=C\c1ccccc1)c1cccs1
InChIKey: ZYAXDDUXUKIJMB-JXTNESPGSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 59100 nM (pChEMBL 4.230000019073486)
Descriptors: MW 290.78, ALogP 3.74, HBA 3, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): NC1CCC(Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: ADMFLILDQJSEIK-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 308.39, ALogP 2.7, HBA 5, HBD 3, PSA 92.51, QED 0.69