lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: OUVSQCKQHXQLBC-VIZOYTHASA-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 339.76, ALogP 3.08, HBA 6, HBD 1, PSA 97.74, QED 0.38
Compound (SMILES): CCCCCCCNC1=CC(=O)CC(c2ccccc2)C1
InChIKey: YQTNHZMIGYHPRP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.43, ALogP 4.58, HBA 2, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): CCc1ccc2c(NC(=O)Nc3cccc(C(F)(F)F)n3)ccnc2c1
InChIKey: WRZNQKSBJJKEBD-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.34, ALogP 4.86, HBA 3, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): CC1(C)CC(=O)C(=CNc2cc(C(=O)c3ccccc3)ccc2/N=C/C2=C(O)CC(C)(C)CC2=O)C(=O)C1
InChIKey: XNYGLFHHASQTRH-VTNSRFBWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 512.61, ALogP 6.08, HBA 7, HBD 2, PSA 112.9, QED 0.21
Compound (SMILES): Cn1cc(-c2ccccc2)c2nc(-c3ccncc3)cc(=O)n21
InChIKey: WLDOAHGSNVRGSC-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 302.34, ALogP 2.76, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): CC(=O)N1CCC(Nc2nccc(-c3c(-c4ccc(F)cc4)nc4occn34)n2)CC1
InChIKey: LRESELHEXSUQGE-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 420.45, ALogP 3.61, HBA 7, HBD 1, PSA 88.56, QED 0.54
Compound (SMILES): O=C(CC1SC(N/N=C/C=C/c2ccccc2)=NC1=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: ZVFZCPZCPHBJJD-LVNKZZSMSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 447.35, ALogP 4.61, HBA 5, HBD 2, PSA 82.92, QED 0.5
Compound (SMILES): COc1ccc(/C=N/Nc2nccnc2Cl)cc1
InChIKey: IEBXVTKJNUUUJX-LZYBPNLTSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 262.7, ALogP 2.58, HBA 5, HBD 1, PSA 59.4, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CCO)c5)cnc(N)c34)cc2F)c1
InChIKey: ORRHVRJUSPCILV-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 502.58, ALogP 5.49, HBA 7, HBD 4, PSA 118.09, QED 0.24
Compound (SMILES): C=CCn1cc(/C=N/Nc2nc3ccccc3[nH]2)c2ccccc21
InChIKey: LOOSKDKKDKXVDK-UDWIEESQSA-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 315.38, ALogP 4.15, HBA 4, HBD 2, PSA 58, QED 0.33
Compound (SMILES): COc1ccc(CNc2cc(-c3c[nH]c4ncccc34)cc(F)n2)cc1
InChIKey: LSLPDHNUWRDOGC-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 348.38, ALogP 4.38, HBA 4, HBD 2, PSA 62.83, QED 0.53
Compound (SMILES): Cc1csc(NC(=O)c2sc3nc(-c4ccncc4)ccc3c2N)n1
InChIKey: GMDDDBPJXVXQKN-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 367.46, ALogP 3.96, HBA 7, HBD 2, PSA 93.79, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: WKQHWXDENFKTTR-OGLMXYFKSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 599.09, ALogP 5.46, HBA 10, HBD 2, PSA 139.06, QED 0.15
Compound (SMILES): O=C(N/N=C/C(Cl)=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: VAZSWYMUYICMRR-AXIITOQOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.78, ALogP 2.61, HBA 6, HBD 3, PSA 151, QED 0.28
Compound (SMILES): Cc1ccc(NCc2ccc(-c3ccc(F)cc3)nc2)cc1
InChIKey: TUDIKYFSCUIAIT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 292.36, ALogP 4.81, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2ccccc2OC)cc1
InChIKey: MRNWDJJRHXLAQP-BUVRLJJBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 403.44, ALogP 3.72, HBA 5, HBD 2, PSA 89.02, QED 0.46
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccccn2)cc(OC)c1OC
InChIKey: BQJMXOLPDNLAPN-VCHYOVAHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.33, ALogP 1.87, HBA 6, HBD 1, PSA 82.04, QED 0.65
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cc3cc4c(cc3nc2Cl)OCCO4)cc1
InChIKey: BIZGKIVEVRIRNO-UFFVCSGVSA-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 383.79, ALogP 3.8, HBA 6, HBD 2, PSA 93.04, QED 0.4
Compound (SMILES): CCCNC(=O)c1ccc(Nc2nc(CCC(F)(F)F)c3cc[nH]c3n2)cc1
InChIKey: ZLLCVOJWNDZXIO-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 391.4, ALogP 4.34, HBA 4, HBD 3, PSA 82.7, QED 0.56
Compound (SMILES): Cc1sc(N/N=C/c2cccnc2)nc1-c1ccccc1
InChIKey: NWZDIMFJTSOHLT-WOJGMQOQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.38, ALogP 3.96, HBA 5, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): Cc1ccc(CSCC(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)cc1
InChIKey: YZXMSWHOSVYCEE-JFLMPSFJSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.59, ALogP 4.7, HBA 5, HBD 2, PSA 79.79, QED 0.34
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(/C=N/n2c(S)nnc2COc2ccccc2)c1
InChIKey: YCNHWPFRELPOSP-GIJQJNRQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 389.82, ALogP 3.59, HBA 8, HBD 1, PSA 95.44, QED 0.3
Compound (SMILES): NC(=O)c1cc(Cl)cc2[nH]c(-c3ccc(C4CCCNC4)cc3F)nc12
InChIKey: UGHBIMSDMGHFIE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.83, ALogP 3.59, HBA 3, HBD 3, PSA 83.8, QED 0.66
Compound (SMILES): C/C(=N\Nc1ccc(C)c(Cl)c1)c1cccnc1
InChIKey: XWPPSDGZJLTNDL-GZTJUZNOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 259.74, ALogP 3.88, HBA 3, HBD 1, PSA 37.28, QED 0.67
Compound (SMILES): CC/C(=N/Nc1cccc(C)c1)c1cnnc(SC)n1
InChIKey: HVKHQIXXQQKMIB-PDGQHHTCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.39, ALogP 3.13, HBA 6, HBD 1, PSA 63.06, QED 0.52
Compound (SMILES): Nc1ccccc1/N=C/c1ccc(-c2cccc(Cl)c2)o1
InChIKey: LDOJKHMAROWIRC-RGVLZGJSSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.76, ALogP 4.93, HBA 3, HBD 1, PSA 51.52, QED 0.55
Compound (SMILES): COc1ccc(C(=O)/C(C#N)=N/Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: VWVVFKWZQCSTGM-XDJHFCHBSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.3, ALogP 2.78, HBA 7, HBD 1, PSA 117.62, QED 0.38
Compound (SMILES): CC(C)COc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3)nc12
InChIKey: DDDPTRGZLJPPQR-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 464.55, ALogP 4.46, HBA 8, HBD 2, PSA 97.46, QED 0.38
Compound (SMILES): CC(=O)OCCn1nc(-c2cccc(Br)c2)c2c(C(F)(F)F)cc(=O)[nH]c21
InChIKey: IXLOPQOCFOQEQN-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 > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 444.21, ALogP 3.74, HBA 5, HBD 1, PSA 76.98, QED 0.62
Compound (SMILES): C/C(=N\NC(=O)c1cccc(Br)c1)c1ccccn1
InChIKey: GZJPBATWGXWPLE-LICLKQGHSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 318.17, ALogP 3, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): Oc1ccccc1/N=C/c1c(O)ccc2ccccc12
InChIKey: FMIVOPRNBGRDKP-WOJGMQOQSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 12982 nM (pChEMBL 4.889999866485596)
Descriptors: MW 263.3, ALogP 4, HBA 3, HBD 2, PSA 52.82, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: RTQKMSZUENTPQJ-RAXLEYEMSA-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 300.79, ALogP 3.27, HBA 6, HBD 0, PSA 51.55, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccccc2)cc1
InChIKey: XHTWTEOUKQJDIZ-WPWMEQJKSA-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 443.5, ALogP 4.65, HBA 5, HBD 2, PSA 96.86, QED 0.25
Compound (SMILES): O=C(O)CC/C(=N\Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1cccs1
InChIKey: SQRGNULYEONVMB-HMMYKYKNSA-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 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 452.51, ALogP 3.12, HBA 8, HBD 2, PSA 142.21, QED 0.34
Compound (SMILES): O=C(Nc1c(-c2ccccc2)n[nH]c1O)c1cccc(C(F)(F)F)c1
InChIKey: DQARMLPSARVUNZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  87300 nM (pChEMBL 4.059000015258789)
Descriptors: MW 347.3, ALogP 4.05, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): Cc1cc(=O)[nH]c2[nH]n(-c3ccccc3)c(=O)c12
InChIKey: QKSMEUJDXLNQJE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LRRK2
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.25, ALogP 1.32, HBA 3, HBD 2, PSA 70.65, QED 0.67
Compound (SMILES): Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: JAMPQIXPGFUGOH-RPPGKUMJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.89, ALogP 4.8, HBA 6, HBD 0, PSA 57.23, QED 0.43
Compound (SMILES): CCCCNC(=S)N/N=C1\CCCCc2ccccc21
InChIKey: UBMLDNSHFQAQNH-OBGWFSINSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 289.45, ALogP 3.38, HBA 2, HBD 2, PSA 36.42, QED 0.39
Compound (SMILES): CSc1ccc2nc3c(c(Cl)c2c1)CCNC3=O
InChIKey: FSWFKKQQSQHIRZ-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 278.76, ALogP 2.9, HBA 3, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1
InChIKey: PHMPEEGSCFCVTI-CXUHLZMHSA-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 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 348.16, ALogP 3.12, HBA 4, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): Oc1ccc(-c2n[nH]c(Nc3cccc(Cl)c3)c2-c2ccc(O)cc2)cc1
InChIKey: KJVWCDAPVMWKLJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.83, ALogP 5.55, HBA 4, HBD 4, PSA 81.17, QED 0.38
Compound (SMILES): NC(=O)Cn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: IJNGXROUMFEKDB-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 439.5, ALogP 3.92, HBA 7, HBD 3, PSA 128.5, QED 0.38
Compound (SMILES): CCN1Cc2c(/C=C/c3ccccc3)nc3ccc(OC)cc3c2N(c2cccc(Cl)c2)C1
InChIKey: JQJPIQDBZBRUTN-WYMLVPIESA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 455.99, ALogP 7, HBA 4, HBD 0, PSA 28.6, QED 0.32
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/C(Br)=C\c3ccccc3)CC2)cc1
InChIKey: DVVNCGSTTLCXHD-OIYSJFPPSA-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 398.35, ALogP 4.53, HBA 3, HBD 0, PSA 18.84, QED 0.69
Compound (SMILES): NC1CCCCC1Nc1nccc(Nc2ccccc2C(=O)O)n1
InChIKey: KOVKHYZLBGIDNN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.39, ALogP 2.6, HBA 6, HBD 4, PSA 113.16, QED 0.67
Compound (SMILES): CNC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: DJWJKGVSCQVWJU-LZYBPNLTSA-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 303.34, ALogP 2.07, HBA 4, HBD 3, PSA 86.86, QED 0.46
Compound (SMILES): COCC#Cc1cccc2c1Cc1c(-c3cccs3)n[nH]c1-2
InChIKey: LDHYCINFJPCBRY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TBK1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 306.39, ALogP 3.71, HBA 3, HBD 1, PSA 37.91, QED 0.57
Compound (SMILES): CCOc1ccc(N/N=C2\C(=O)Nn3c2nc2c(c3=O)CCCC2)cc1
InChIKey: YUEWLNJMCQFPCN-QNGOZBTKSA-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 353.38, ALogP 1.42, HBA 7, HBD 2, PSA 97.61, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2C1c1ccc(OC)cc1OC
InChIKey: NXYWNTLNDQUJIS-YBFXNURJSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 525.54, ALogP 2.43, HBA 11, HBD 1, PSA 142.49, QED 0.28
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3cccc(NCCN4CCCC4)n3)nc12
InChIKey: MEEDWVBLFZVSIA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.43, ALogP 2.23, HBA 5, HBD 3, PSA 99.93, QED 0.63
Compound (SMILES): CC(=O)/N=c1\sccn1CC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: QRUJUBAZSXGARF-YPKPFQOOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 305.32, ALogP 1.79, HBA 6, HBD 0, PSA 94.57, QED 0.49
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cc(CO)ccc4F)cc3)c12
InChIKey: AYJBHLUSGLQYDG-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.41, ALogP 4.09, HBA 4, HBD 5, PSA 116.06, QED 0.36
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccco2)/c1=N/C(=O)c1cccnc1
InChIKey: RHHKQOLQAYBWPZ-BYNJWEBRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 483.48, ALogP 2.91, HBA 9, HBD 0, PSA 121.06, QED 0.28
Compound (SMILES): O=[N+]([O-])c1cc(Cl)cc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1O
InChIKey: TTZKUJBTFDDKQH-UFFVCSGVSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 534.4, ALogP 2.95, HBA 8, HBD 3, PSA 146.4, QED 0.22
Compound (SMILES): COc1ccc(C(=O)O/N=C(/C)c2cccs2)cc1
InChIKey: RQJOPQQZOPXDDI-GDNBJRDFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 275.33, ALogP 3.34, HBA 5, HBD 0, PSA 47.89, QED 0.49
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1N/C=C1\CCCCC1=O
InChIKey: ZBPPIUXRLFSMMW-PKNBQFBNSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 260.29, ALogP 3.34, HBA 4, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): Oc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1O
InChIKey: YZBWBTQCFVSRHZ-NGYBGAFCSA-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 297.24, ALogP 2.96, HBA 5, HBD 3, PSA 77.74, QED 0.46
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccc[nH]1
InChIKey: ZMIAMADGCOUQBT-REZTVBANSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  13180 nM (pChEMBL 4.880000114440918)
Descriptors: MW 312.16, ALogP 2.85, HBA 3, HBD 2, PSA 66.48, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2C1c1cccs1
InChIKey: PQILMIYQAQZTME-HKWRFOASSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 488.59, ALogP 3.7, HBA 8, HBD 1, PSA 80.89, QED 0.43
Compound (SMILES): Cc1ccnc(Nc2cc(C)nc(-c3ccccc3)n2)c1
InChIKey: IPTSYCYNQJITNJ-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 276.34, ALogP 3.9, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ccc(-c3cccc(F)c3F)cc12
InChIKey: YWITWZUKNXWOSD-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 315.32, ALogP 4.25, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): N#C/C(=N\Nc1ccc(Cl)c(Cl)c1)C(=O)C1CC1
InChIKey: TWIPWLJATQLORT-GZTJUZNOSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 282.13, ALogP 3.26, HBA 4, HBD 1, PSA 65.25, QED 0.68
Compound (SMILES): CN(C)c1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1
InChIKey: ADDQXEDWJOPRKR-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GPRK5
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.38, ALogP 2.51, HBA 4, HBD 3, PSA 73.47, QED 0.81
Compound (SMILES): O=C(CCC(=O)Nc1ccc(Br)cc1)N/N=C/c1ccccc1O
InChIKey: SBIOFJMATGJHSN-YBFXNURJSA-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 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 390.24, ALogP 3.02, HBA 4, HBD 3, PSA 90.79, QED 0.52
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4C)cc2)c1
InChIKey: GDEJPGKNPRJNGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LYN
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 389.43, ALogP 4.91, HBA 4, HBD 3, PSA 84.97, QED 0.47
Compound (SMILES): Cc1n[nH]c2c1C(c1ccccc1F)C(C#N)=C(N)O2
InChIKey: VCYNMKHKCLKODE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K2
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.27, ALogP 2.08, HBA 4, HBD 2, PSA 87.72, QED 0.83
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1CC#N
InChIKey: SAKSWJGBCYLXHW-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 560.65, ALogP 6.2, HBA 7, HBD 2, PSA 95.85, QED 0.27
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1ccc(-c2ccccc2)cc1
InChIKey: ZXNLASQMBWLSGV-DEDYPNTBSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 304.35, ALogP 4.02, HBA 3, HBD 1, PSA 54.6, QED 0.58
Compound (SMILES): NC(Cc1cccc2ccccc12)C(=O)Nc1cncc(C=Cc2ccncc2)c1
InChIKey: WZSVRUCBLPTNFX-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 394.48, ALogP 4.31, HBA 4, HBD 2, PSA 80.9, QED 0.51
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)c1O
InChIKey: PNECWIPEXQYNEW-ZMOGYAJESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.44, ALogP 3.63, HBA 7, HBD 3, PSA 143.16, QED 0.29
Compound (SMILES): CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccccc1
InChIKey: VXKKMMKQCRPJRL-XDHOZWIPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.32, ALogP 4.02, HBA 5, HBD 0, PSA 64.69, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIKey: YBFDJQJJPQZLMR-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.39, ALogP 2.53, HBA 7, HBD 2, PSA 122.93, QED 0.42
Compound (SMILES): CN(C)c1ccc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)cc1
InChIKey: DSPHSNAKFZMIGD-CPNJWEJPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of IMP-1metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 8927 nM (pChEMBL 5.050000190734863)
Descriptors: MW 372.45, ALogP 1.53, HBA 6, HBD 1, PSA 85.57, QED 0.64
Compound (SMILES): C/C(=N\NC(=S)NC(C)C)c1ccc(C(C)(C)C)cc1
InChIKey: PKDRJTVWRAJXJM-LDADJPATSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 291.46, ALogP 3.58, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): NC(=S)N/N=C\c1c(OCc2ccccc2Cl)ccc2ccccc12
InChIKey: FDESLNIKQJPPOE-JJFYIABZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.88, ALogP 4.24, HBA 3, HBD 2, PSA 59.64, QED 0.4
Compound (SMILES): COc1cc(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)cc(Br)c1OCc1ccccc1
InChIKey: UCGQTTSVVUDCPI-FOKLQQMPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 502.33, ALogP 3.6, HBA 8, HBD 1, PSA 120.88, QED 0.27
Compound (SMILES): CC1=CC(C)(C)N2C(=O)/C(=N/c3ccc(O)cc3)c3cccc1c32
InChIKey: UTGYZGNKOLFHAP-HEHNFIMWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.38, ALogP 4.06, HBA 3, HBD 1, PSA 52.9, QED 0.86
Compound (SMILES): COCCN(CCOC)c1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: MNEBTNXXCJJUOW-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 360.85, ALogP 3.38, HBA 5, HBD 1, PSA 63.27, QED 0.62
Compound (SMILES): Oc1ccc(Br)cc1/C=N/c1ccc2[nH]ncc2c1
InChIKey: YBEANOOHIPUWEE-FRKPEAEDSA-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 316.16, ALogP 3.78, HBA 3, HBD 2, PSA 61.27, QED 0.71
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)cc1Cn1cc([N+](=O)[O-])cn1
InChIKey: NUHAWFOVGGVMMF-IFRROFPPSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 427.37, ALogP 1.73, HBA 10, HBD 4, PSA 172.34, QED 0.19
Compound (SMILES): O=C(N/N=C/c1cc(Br)cc(Cl)c1O)c1ccc2c(c1)OCO2
InChIKey: KPGWLYWSQHXTJI-NGYBGAFCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 = 65400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 397.61, ALogP 3.3, HBA 5, HBD 2, PSA 80.15, QED 0.62
Compound (SMILES): N#Cc1ccc2c(c1)C(c1ccc3c(n1)CCCC3O)C(=O)N2
InChIKey: XZWVOUQIYLZUCJ-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 305.34, ALogP 2.41, HBA 4, HBD 2, PSA 86.01, QED 0.85
Compound (SMILES): CCCCOc1ccc(C(C)(C)CC)cc1S(=O)(=O)Nc1ccc(-c2csc3ncnc(N)c23)cc1
InChIKey: KNWWRJAPDGOPBT-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2D
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 524.71, ALogP 6.61, HBA 7, HBD 2, PSA 107.2, QED 0.23
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)cc1
InChIKey: WBEJUIIUYNERAB-WSDLNYQXSA-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  35200 nM (pChEMBL 4.453000068664551)
Descriptors: MW 418.42, ALogP 2.06, HBA 10, HBD 2, PSA 146.34, QED 0.36
Compound (SMILES): CC(C)(CN)CNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: UYGYYOIUVFMGKQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 329.84, ALogP 3.68, HBA 4, HBD 3, PSA 79.62, QED 0.62
Compound (SMILES): CN(C)/N=C/C=C1\CCC/C(=C\c2ccc(F)c(F)c2)C1=O
InChIKey: VUJCEJMKLRRNEK-YTHFNOLASA-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 304.34, ALogP 3.58, HBA 3, HBD 0, PSA 32.67, QED 0.49
Compound (SMILES): C/C(=N\NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1ccccc1O
InChIKey: ZTXOENHTMNWVAG-CVKSISIWSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 382.42, ALogP 4.16, HBA 5, HBD 2, PSA 87.47, QED 0.41
Compound (SMILES): COc1cc(/C=c2\s/c(=C(/C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)ccc1O
InChIKey: ZMSXRKCOSUMMEC-MUUSSLEPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.52, ALogP 1.74, HBA 7, HBD 1, PSA 95.56, QED 0.66
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIKey: QFRBCSHYOSZRPV-YDZHTSKRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.82, ALogP 3.75, HBA 4, HBD 2, PSA 83.45, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2F)o1
InChIKey: KUUOCVWFJQALKY-VGOFMYFVSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 308.29, ALogP 2.65, HBA 5, HBD 2, PSA 92.7, QED 0.39
Compound (SMILES): COc1ccc2c(c1)-c1nc(/N=C/c3ccc(O)cc3)sc1CC2
InChIKey: SCKSKTDKFSDCAZ-RGVLZGJSSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.42, ALogP 4.37, HBA 5, HBD 1, PSA 54.71, QED 0.72
Compound (SMILES): Cc1cccc(CC2S/C(=N/N=C/c3ccco3)N(c3ccccc3)C2=O)c1
InChIKey: CTRZZOQXWBNCDT-COWAANAZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.48, ALogP 4.67, HBA 5, HBD 0, PSA 58.17, QED 0.47
Compound (SMILES): Cc1cc(N/N=C2\CC(C)CC(C)(C)C2)nc2ccccc12
InChIKey: MFMAMQBHCIVIOI-RCCKNPSSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.43, ALogP 5.16, HBA 3, HBD 1, PSA 37.28, QED 0.78
Compound (SMILES): Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccnc21
InChIKey: KROLCVQARUUHNV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 426.4, ALogP 4.88, HBA 5, HBD 3, PSA 97.86, QED 0.43
Compound (SMILES): COc1ccc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)cc1OCc1ccc(Cl)cc1Cl
InChIKey: RPQLSLJHTBQUJZ-NUGSKGIGSA-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 482.35, ALogP 3.98, HBA 7, HBD 2, PSA 109.58, QED 0.43
Compound (SMILES): C/C(=N\NC(=O)c1cc(O)cc(O)c1)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: ZJZDQWHYOGHGEQ-MFKUBSTISA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 403.44, ALogP 3.43, HBA 5, HBD 4, PSA 111.02, QED 0.37
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)Cc2cccs2)c(O)c1
InChIKey: MYYKONKSMIJGBU-LDADJPATSA-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 331.44, ALogP 2.99, HBA 5, HBD 2, PSA 64.93, QED 0.61
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(Cl)cc2)n2c(s/c(=C/c3cccc(OCC(=O)O)c3)c2=O)=N1
InChIKey: QVTNZDVTESHULI-HZHRSRAPSA-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 560.03, ALogP 3.99, HBA 7, HBD 2, PSA 109.99, QED 0.36