lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1
InChIKey: CDRPUGZCRXZLFL-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.48
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Br)cc1)c1ccncc1
InChIKey: SENLYUVTTVTUSP-WYMPLXKRSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 503.15, ALogP 4.59, HBA 5, HBD 1, PSA 80.65, QED 0.24
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)cc1[N+](=O)[O-]
InChIKey: RLFLRGASSZBQCT-UDWIEESQSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 380.43, ALogP 4.48, HBA 5, HBD 2, PSA 92.7, QED 0.29
Compound (SMILES): COc1c(-c2nc3ccccc3[nH]2)c(O)cc2oc(C)cc(=O)c12
InChIKey: QVNZKVACBBTKSL-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 322.32, ALogP 3.36, HBA 5, HBD 2, PSA 88.35, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cncc3sc(C(N)=O)cc23)cc1
InChIKey: OIDZQWOKVFYZSD-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 332.41, ALogP 2.47, HBA 5, HBD 1, PSA 90.12, QED 0.8
Compound (SMILES): Nc1cc2nc(-c3ccccc3)cn2cn1
InChIKey: TVMNBJGPUXIPFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 210.24, ALogP 1.98, HBA 4, HBD 1, PSA 56.21, QED 0.67
Compound (SMILES): Cc1nonc1C(=O)N/N=C/c1cccc(O)c1
InChIKey: FVOULDWNCQZOCW-WUXMJOGZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 246.23, ALogP 0.85, HBA 6, HBD 2, PSA 100.61, QED 0.62
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1OC
InChIKey: QYNZNAFLRZIXLD-QGMBQPNBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.33, ALogP 1.09, HBA 8, HBD 2, PSA 145.3, QED 0.4
Compound (SMILES): CCNC(=S)N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1
InChIKey: FKGCTGLNBROWLH-WOJGMQOQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 379.58, ALogP 3.68, HBA 6, HBD 2, PSA 52.55, QED 0.47
Compound (SMILES): CNC(=S)N/N=C/c1cccc(OCc2ccccc2F)c1
InChIKey: KCQPDOMZKZHYEG-VXLYETTFSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 317.39, ALogP 2.83, HBA 3, HBD 2, PSA 45.65, QED 0.51
Compound (SMILES): CC(=O)n1ncc2cc(N)ccc21
InChIKey: ZDDSNBRCOKAKNO-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 175.19, ALogP 1.28, HBA 4, HBD 1, PSA 60.91, QED 0.61
Compound (SMILES): CCCCC#Cc1ccc(CN2CC(C(=O)O)C2)cc1
InChIKey: OHRHYISISMGRCN-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 271.36, ALogP 2.74, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: CPRAGQJXBLMUEL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant His6-tagged PI3K p110alpha expressed in baculovirus using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 364.45, ALogP 3.01, HBA 6, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): CCOC(=O)c1cc(-c2csc(N/N=C/c3ccccc3Cl)n2)on1
InChIKey: GSDZLUMHZKOECN-QGMBQPNBSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.83, ALogP 4.07, HBA 8, HBD 1, PSA 89.61, QED 0.4
Compound (SMILES): C=CCOc1c(OC)cc(/C=N/Nc2cccc(C(=O)O)c2)c(Br)c1Br
InChIKey: GCYQPDDPCSUMOY-UFFVCSGVSA-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 484.14, ALogP 4.93, HBA 5, HBD 2, PSA 80.15, QED 0.32
Compound (SMILES): O=C(Nc1ccc2cn[nH]c2c1)c1ccc(Cl)cc1
InChIKey: JXINXBYTGKRURK-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 271.71, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): C=CCN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccc(OC)c(OC)c4)nn3c2=O)c2ccccc21
InChIKey: KALPRWNQUZFSTA-MRCUWXFGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 488.53, ALogP 1.57, HBA 9, HBD 0, PSA 103.1, QED 0.38
Compound (SMILES): O=C(N/N=C/c1cccc2cccnc12)[C@H]1C[C@@H]1c1ccccc1
InChIKey: URXMUFGGIANMSU-HWPLOXAPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 315.38, ALogP 3.49, HBA 3, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): Cc1ccsc1/C=N/n1c(S)nnc1-c1cc(-c2ccccc2)[nH]n1
InChIKey: JYXBPKCFOJNZEJ-VCHYOVAHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.48, ALogP 3.88, HBA 7, HBD 2, PSA 71.75, QED 0.43
Compound (SMILES): COc1cccc(/C=N/N=C(\N)c2nonc2N)c1O
InChIKey: HWKFTMMZUDOVEJ-LHHJGKSTSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 276.26, ALogP 0.11, HBA 8, HBD 3, PSA 145.14, QED 0.41
Compound (SMILES): COc1cncc(C=Cc2ccncc2)c1
InChIKey: UPWCZNHPRXLPCZ-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 212.25, ALogP 2.66, HBA 3, HBD 0, PSA 35.01, QED 0.78
Compound (SMILES): CCN(C)c1ccc(/C=N\n2nnnc2N)cc1
InChIKey: LBMZEIPRUNRSFQ-JYRVWZFOSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 245.29, ALogP 0.59, HBA 7, HBD 1, PSA 85.22, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(NC(=O)c3csc4ncnc(N)c34)cc2)cc1
InChIKey: NZVDDFRUBIEKLV-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 418.48, ALogP 4.48, HBA 6, HBD 4, PSA 122.03, QED 0.39
Compound (SMILES): NC(=O)c1cnn2c(-c3ccccc3)ccnc12
InChIKey: NIEIVFHQPZKLEN-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 238.25, ALogP 1.5, HBA 4, HBD 1, PSA 73.28, QED 0.73
Compound (SMILES): CC(=O)N1CCN(C2CCC(n3nc(-c4ccc(NC(=O)c5cc6ccccc6n5C)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: GXJSLIOOPZRPEV-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 591.72, ALogP 4.47, HBA 9, HBD 2, PSA 127.2, QED 0.31
Compound (SMILES): O=C(O)c1ccc(N/N=C/C2=C(N3CCOCC3)/C(=C\c3ccccc3)CC2)cc1
InChIKey: JKGHEBZJPBMGTF-NGQWCWHYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 403.48, ALogP 4.25, HBA 5, HBD 2, PSA 74.16, QED 0.56
Compound (SMILES): COc1ccccc1NC(=O)c1c(/N=C/c2c(O)ccc3ccccc23)cnn1C
InChIKey: FPVBAVVATBTESR-ZMOGYAJESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 400.44, ALogP 4.29, HBA 6, HBD 2, PSA 88.74, QED 0.49
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)c2ccccc2Cl)cc1
InChIKey: ODBFMYPSIIDVQV-YBFXNURJSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 300.79, ALogP 4.23, HBA 2, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): COc1ccc(CC(=O)N/N=C(\C)c2ccccn2)cc1
InChIKey: GCJHNCNDWNICCM-LDADJPATSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.33, ALogP 2.17, HBA 4, HBD 1, PSA 63.58, QED 0.68
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCCCC2)o1)c1ccccc1[N+](=O)[O-]
InChIKey: AUBLAYUXVWSLCR-LDADJPATSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.36, ALogP 2.94, HBA 6, HBD 1, PSA 100.98, QED 0.51
Compound (SMILES): Cc1c(O)ccc2c1CCCC2=NNC(=O)Cc1cccc2ccccc12
InChIKey: SIIYWGTUMQUUKJ-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 358.44, ALogP 4.25, HBA 3, HBD 2, PSA 61.69, QED 0.69
Compound (SMILES): Oc1ccc(Br)cc1/C=N/c1cccn2cc(-c3ccccc3)nc12
InChIKey: RNFBNZKVTPGHIR-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 392.26, ALogP 5.22, HBA 4, HBD 1, PSA 49.89, QED 0.49
Compound (SMILES): Cc1ccc(/C=c2\sc3nc(-c4cccnc4)nn3c2=O)cc1
InChIKey: KANJSVWVXMMXSC-ZROIWOOFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.38, ALogP 2.07, HBA 6, HBD 0, PSA 60.15, QED 0.57
Compound (SMILES): CCn1/c(=N/C(=O)CSC(C)=O)sc2ccccc21
InChIKey: CGPGIAUKAXAHHO-YPKPFQOOSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.4, ALogP 2.43, HBA 5, HBD 0, PSA 51.43, QED 0.87
Compound (SMILES): CC1(C)C2CCC(C2)C1C/C=N/NC(N)=S
InChIKey: JRBXNCWJGKFUMH-MKMNVTDBSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 239.39, ALogP 2.27, HBA 2, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): Cc1cccc(/N=C/c2cc(Br)cc(Cl)c2O)c1
InChIKey: YLCMSTCJJFKXLY-CAOOACKPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.61, ALogP 4.87, HBA 2, HBD 1, PSA 32.59, QED 0.79
Compound (SMILES): COc1ccc(N(CC(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIKey: JPDMILCZHPOQOV-MUFRIFMGSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 583.02, ALogP 5.17, HBA 8, HBD 1, PSA 144.35, QED 0.15
Compound (SMILES): CCCC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C1CCCC1
InChIKey: OBBFYFVKKMVSJX-MRCUWXFGSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 384.51, ALogP 4.03, HBA 6, HBD 1, PSA 67.98, QED 0.79
Compound (SMILES): CCCn1c(=C(C#N)C#N)s/c(=C2\C=Cc3ccccc3N2CC)c1=O
InChIKey: GGPGSIWZJAHUDJ-ISLYRVAYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 362.46, ALogP 2.18, HBA 6, HBD 0, PSA 72.82, QED 0.84
Compound (SMILES): Cc1ccc(/C=N/c2sc(Cc3ccccc3)c(C)c2C(N)=O)o1
InChIKey: WLNSNZAFLJNLGK-SRZZPIQSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.43, ALogP 4.4, HBA 4, HBD 1, PSA 68.59, QED 0.7
Compound (SMILES): COc1ccc(C(=O)C=CNNC(=O)c2ccc(Cl)cc2)cc1
InChIKey: YHYJVCWQFZBUIQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.77, ALogP 2.98, HBA 4, HBD 2, PSA 67.43, QED 0.49
Compound (SMILES): N/C(=N\OC(=O)c1ccc2ccccc2c1)c1ccc(I)cc1
InChIKey: JJNGRBZPWQVNPY-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 83080 nM (pChEMBL 4.079999923706055)
Descriptors: MW 416.22, ALogP 3.92, HBA 3, HBD 1, PSA 64.68, QED 0.23
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1O
InChIKey: JOSOUQLGXHXQDR-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 283.24, ALogP 1.89, HBA 4, HBD 2, PSA 94.91, QED 0.82
Compound (SMILES): O=C(CNc1cccc2ccccc12)N/N=C/C(Br)=C/c1ccccc1
InChIKey: WSOPHSWWJIGLAG-ZRLAZVNZSA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 408.3, ALogP 4.79, HBA 3, HBD 2, PSA 53.49, QED 0.46
Compound (SMILES): NC(COc1cncc(-c2cc3cnccc3s2)c1)Cc1c[nH]c2ccccc12
InChIKey: IPKHSYHXXAIZDD-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 400.51, ALogP 4.79, HBA 5, HBD 2, PSA 76.82, QED 0.43
Compound (SMILES): COc1cccc(NC(=S)N/N=C2\CC(C)(C)Oc3ccc(O)cc32)c1
InChIKey: ZNIKCXKYWGYYMM-LTGZKZEYSA-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 371.46, ALogP 3.65, HBA 5, HBD 3, PSA 75.11, QED 0.56
Compound (SMILES): CC(C)(CO)c1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4occn34)nn12
InChIKey: KOZOJNNVQMRVIW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.38, ALogP 3.25, HBA 8, HBD 1, PSA 93.75, QED 0.49
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(/N=c2\ssc3c2-c2ccc(C)cc2NC3(C)C)cc1
InChIKey: GAPDTQWGOZDMDT-XDOYNYLZSA-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 = 2923 nM (pChEMBL 5.53000020980835)
Descriptors: MW 459.62, ALogP 4.5, HBA 7, HBD 2, PSA 87.63, QED 0.56
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-]
InChIKey: HCCQCKXHCWBSHF-VULFUBBASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 554.97, ALogP 4.69, HBA 9, HBD 3, PSA 168.82, QED 0.15
Compound (SMILES): Nc1ncnc2sccc12
InChIKey: DYTQGJLVGDSCLF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 151.19, ALogP 1.27, HBA 4, HBD 1, PSA 51.8, QED 0.62
Compound (SMILES): COc1cccc(C=C2SC(=Nc3ccccc3)NC2=O)c1
InChIKey: VGURQCQNQDZAOF-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 310.38, ALogP 3.59, HBA 4, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): CN(C)c1ccc(/C=N/Nc2cccc(C(=O)O)c2)cc1
InChIKey: VJJXVBDYMKJSQJ-GZTJUZNOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.33, ALogP 2.9, HBA 4, HBD 2, PSA 64.93, QED 0.65
Compound (SMILES): N#Cc1c(/N=C/C2C(=O)NC(=S)NC2=O)sc2c1CCCC2
InChIKey: SDHALMBSHBDFHX-OMCISZLKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.41, ALogP 1.35, HBA 6, HBD 2, PSA 94.35, QED 0.49
Compound (SMILES): O=[N+]([O-])c1c(O)oc2ccccc2/c1=N\c1ccccc1
InChIKey: OFQOLACGZVDJDA-DTQAZKPQSA-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 282.26, ALogP 3.28, HBA 5, HBD 1, PSA 88.87, QED 0.58
Compound (SMILES): CC/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: GQDGOHVEZIYAJL-BMRADRMJSA-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 269.3, ALogP 3.82, HBA 4, HBD 1, PSA 67.53, QED 0.51
Compound (SMILES): Clc1cc(-c2c[nH]c3ncccc23)ncn1
InChIKey: YGUMGYOBTNGZKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 230.66, ALogP 2.67, HBA 3, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): COc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccccc1F
InChIKey: DWEHQOULYWLDKU-DNTJNYDQSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.28, ALogP 3.34, HBA 4, HBD 2, PSA 68.87, QED 0.43
Compound (SMILES): CC(=O)Nc1sc(N/N=C\c2ccccc2Cl)nc1-c1cccs1
InChIKey: UGEVKEQAVXQQIO-NVMNQCDNSA-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 376.89, ALogP 4.93, HBA 6, HBD 2, PSA 66.38, QED 0.49
Compound (SMILES): Cc1cnc(Nc2nc(NC(C)C)ncc2Br)s1
InChIKey: QCOULMVHIHJKFY-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 328.24, ALogP 3.57, HBA 6, HBD 2, PSA 62.73, QED 0.9
Compound (SMILES): CS(=O)(=O)c1cccc(C(=O)Nc2nc3ccccc3n2CCCO)c1
InChIKey: XWHCBQFKEIKORX-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MST1R
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 373.43, ALogP 2.07, HBA 6, HBD 2, PSA 101.29, QED 0.69
Compound (SMILES): O=C(N/N=C/c1cccc(Br)c1)c1ccc(N2CCCC2=O)cc1
InChIKey: GUKKIGYAPSDKOF-UDWIEESQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 386.25, ALogP 3.34, HBA 3, HBD 1, PSA 61.77, QED 0.65
Compound (SMILES): Cc1cc(C)cc(/N=C/c2ccc([N+](=O)[O-])s2)c1
InChIKey: SITBMQSCSLWFPR-RIYZIHGNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 260.32, ALogP 4.02, HBA 4, HBD 0, PSA 55.5, QED 0.48
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)c2c(C)nc3scc(C)n3c2=O)cc1
InChIKey: XNXOXQSODQKKKH-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 75040 nM (pChEMBL 4.119999885559082)
Descriptors: MW 377.45, ALogP 2.38, HBA 7, HBD 1, PSA 97.61, QED 0.7
Compound (SMILES): C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(S(N)(=O)=O)ccc21
InChIKey: WTVJZMIODVQLNU-SGEDCAFJSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 566.69, ALogP 2.47, HBA 7, HBD 1, PSA 131.9, QED 0.37
Compound (SMILES): CCn1c(SCC(=O)N/N=C/C=C/c2ccco2)nc2ccccc21
InChIKey: PPHVBWSUSWHLMJ-SPJXWURQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.44, ALogP 3.56, HBA 6, HBD 1, PSA 72.42, QED 0.4
Compound (SMILES): C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1ccccc1O
InChIKey: LDCXXHWSEKXUOB-XNTDXEJSSA-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 271.28, ALogP 3.14, HBA 5, HBD 2, PSA 87.76, QED 0.51
Compound (SMILES): COc1cc(C=C2SC(=S)NC2=O)ccc1O
InChIKey: OWXPWWRBBBGOLO-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 267.33, ALogP 1.89, HBA 5, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): O=C(CCl)/N=c1\sccn1Cc1cccc2ccccc12
InChIKey: UWMDLXSQGLERIU-VLGSPTGOSA-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 316.81, ALogP 3.42, HBA 3, HBD 0, PSA 34.36, QED 0.68
Compound (SMILES): COc1ccc(/C=c2\s/c(=C(/C#N)C(=O)NCc3ccco3)n(-c3ccccc3)c2=O)cc1
InChIKey: FIZFDMQYBXRJJQ-RXGDTHHRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 457.51, ALogP 2.32, HBA 7, HBD 1, PSA 97.26, QED 0.48
Compound (SMILES): O=C(N/N=C/C(Br)=C/c1ccccc1)c1ccncc1
InChIKey: KIVRJAPVORJLJS-FJYMYNMMSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 330.19, ALogP 3.23, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c(=O)n(C)c1
InChIKey: WHRCWROQSJHEBV-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 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 579.7, ALogP 5.52, HBA 7, HBD 2, PSA 105.56, QED 0.31
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)c2ccc3[nH]cnc3c2)c1O
InChIKey: DGINVZUFCNYOKJ-UFFVCSGVSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 320.35, ALogP 2.76, HBA 4, HBD 3, PSA 90.37, QED 0.38
Compound (SMILES): CC(=O)Nc1c(C(N)=O)sc2ccc(Cl)c(Cl)c12
InChIKey: DBKQWGCVGCVPIP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 303.17, ALogP 3.27, HBA 3, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4nc(N)nc(N)c34)cc2)c1
InChIKey: RAPYFGJGASETOS-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DAPK3
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 390.47, ALogP 4.48, HBA 6, HBD 4, PSA 118.95, QED 0.41
Compound (SMILES): O=C(/C=C1\C(=O)Nc2ccccc21)/C=C1\C(=O)Nc2ccccc21
InChIKey: VBCWZUFGYNWZTE-TYPNBTCFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.32, ALogP 2.63, HBA 3, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1
InChIKey: GLVOWFRZPXLKBK-XBIUPKCFSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 1246.66
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)c2c(N)noc12
InChIKey: UXQLMVSZSYZFID-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 458.4, ALogP 5.63, HBA 6, HBD 3, PSA 111.64, QED 0.36
Compound (SMILES): COCCCNC(=S)N/N=C/c1ccc(N(C)C)cc1
InChIKey: DKXHROBSCZJNTE-LFIBNONCSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.42, ALogP 1.59, HBA 4, HBD 2, PSA 48.89, QED 0.35
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCN5CCCC5)cnc(N)c34)cc2)c1
InChIKey: LGHBDVLAHHANMX-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 481.63, ALogP 5.95, HBA 5, HBD 3, PSA 83.28, QED 0.31
Compound (SMILES): CN(C)c1ccc(/C=N/c2ccccc2C(N)=O)cc1
InChIKey: SAVMTFSFHVYYDQ-WOJGMQOQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.33, ALogP 2.6, HBA 3, HBD 1, PSA 58.69, QED 0.87
Compound (SMILES): O=C(O)c1ccc(/C=N/NC(=O)c2cc(-c3ccc4c5c(cccc35)CC4)[nH]n2)cc1
InChIKey: LASJNALMRRKSKO-DHRITJCHSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 26780 nM (pChEMBL 4.570000171661377)
Descriptors: MW 410.43, ALogP 3.79, HBA 4, HBD 3, PSA 107.44, QED 0.34
Compound (SMILES): COc1ccccc1C(=O)/N=c1\sc2c(C)ccc(OC)c2n1C
InChIKey: AWOZYKLUZKAXEA-HNENSFHCSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.42, ALogP 3.31, HBA 5, HBD 0, PSA 52.82, QED 0.73
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)o1
InChIKey: QZUQQKKIZKXEFM-CIAFOILYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 417.87, ALogP 3.81, HBA 5, HBD 2, PSA 100.77, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)N/N=C(\CC(C)C)c2ccccc2)cc1
InChIKey: YLMSDVHSLHREPW-CZIZESTLSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.4, ALogP 4.18, HBA 2, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): Cc1cc(C(=O)N/N=C\C(Br)=C\c2ccccc2)c(C)o1
InChIKey: SQJMGMJPOZKFGT-CAAMVKPLSA-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 347.21, ALogP 4.05, HBA 3, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): Nc1ccc(-c2cncc(OCC(N)Cc3c[nH]c4ccccc34)c2)cc1C(=O)c1cccc(Cl)c1
InChIKey: JMSLHIHVUFAAJQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 497, ALogP 5.65, HBA 5, HBD 3, PSA 107.02, QED 0.19
Compound (SMILES): NC(=O)c1ccc2nc(-c3ccc([N+](=O)[O-])o3)cn2c1
InChIKey: ZGDYBJXDIXVTLV-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 272.22, ALogP 1.6, HBA 6, HBD 1, PSA 116.67, QED 0.57
Compound (SMILES): S=C(NCCN1CCOCC1)N/N=C/c1cccs1
InChIKey: GQOBKWXOUULRMU-GXDHUFHOSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 298.44, ALogP 0.88, HBA 5, HBD 2, PSA 48.89, QED 0.48
Compound (SMILES): COc1cccc(NC(=O)N2CCC(c3nc4c(C(N)=O)cccc4[nH]3)CC2)c1
InChIKey: UCLBDUZAAUTHBW-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 393.45, ALogP 3.08, HBA 4, HBD 3, PSA 113.34, QED 0.63
Compound (SMILES): C/C(=N\NC(=S)Nc1ccccc1)C1Cc2ccccc2C(=O)O1
InChIKey: LVWDGRHUAJXZKL-UDWIEESQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.42, ALogP 3.13, HBA 4, HBD 2, PSA 62.72, QED 0.39
Compound (SMILES): OC1CCN(c2ncnc3[nH]cc(-c4ccccc4)c23)CC1
InChIKey: FONINLXADYUZFI-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 294.36, ALogP 2.59, HBA 4, HBD 2, PSA 65.04, QED 0.76
Compound (SMILES): NC(=O)c1csc2c1NCCC2=O
InChIKey: LCXGDFFDLBKSKV-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCQ
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 196.23, ALogP 0.85, HBA 4, HBD 2, PSA 72.19, QED 0.7
Compound (SMILES): COc1cc(/C=N/Nc2snc(SC)c2C#N)ccc1O
InChIKey: LKDQGZNNTKLSOR-VIZOYTHASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 320.4, ALogP 2.9, HBA 8, HBD 2, PSA 90.53, QED 0.5
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(C3c4ccccc4Oc4ccccc43)c2=O)cc1
InChIKey: FJEZSQVSLDYNAF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 5. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.86, ALogP 5.44, HBA 6, HBD 0, PSA 62.58, QED 0.38
Compound (SMILES): CC(=O)N/N=C/c1cc(C(C)(C)C)cc(/C=N/NC(C)=O)c1O
InChIKey: VDYSZTPFNWFJRJ-YPOGWSRFSA-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 318.38, ALogP 1.63, HBA 5, HBD 3, PSA 103.15, QED 0.58
Compound (SMILES): CN(C)/C=N/c1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1Cc1ccco1
InChIKey: VCWADNDZBILDKZ-OVVQPSECSA-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 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 394.48, ALogP 5.56, HBA 4, HBD 0, PSA 57.46, QED 0.32
Compound (SMILES): O=C(O)c1cccnc1SCc1cc(=O)n2cc(Br)ccc2n1
InChIKey: ACEFUHWZMKUKDX-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 392.23, ALogP 2.84, HBA 6, HBD 1, PSA 84.56, QED 0.69
Compound (SMILES): Cc1c(C(=O)N/N=C/C(C)C)[nH]c2c([N+](=O)[O-])cccc12
InChIKey: NWCXILSGOZBVPS-VIZOYTHASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.31, ALogP 2.76, HBA 4, HBD 2, PSA 100.39, QED 0.51
Compound (SMILES): COCCNC(=S)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: ZPEGAKCXEFDABF-MDWZMJQESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.33, ALogP 1.04, HBA 5, HBD 2, PSA 88.79, QED 0.27
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2cc(C(F)(F)F)ccc12
InChIKey: XFRYMFRHCLWJQY-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 400.28, ALogP 5.31, HBA 3, HBD 2, PSA 66.91, QED 0.57
Compound (SMILES): COC(=O)c1c(C)[nH]c(O)c1/C=N/c1ccc(C(C)C)cc1
InChIKey: RDXKBMBEBKTNHQ-GIJQJNRQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.36, ALogP 3.69, HBA 4, HBD 2, PSA 74.68, QED 0.67