lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: ZRYTVCOCYWEADB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2492, AID488822]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 511.66, ALogP 5.36, HBA 3, HBD 3, PSA 62.39, QED 0.29
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)nc2)cc1
InChIKey: IEKFWUIOSDBBFJ-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  6890 nM (pChEMBL 5.1620001792907715)
Descriptors: MW 367.86, ALogP 3.02, HBA 4, HBD 1, PSA 79.37, QED 0.8
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIKey: YRNLKKLRXPLCHQ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7630 nM (pChEMBL 5.117000102996826)
Descriptors: MW 482.52, ALogP 3.18, HBA 6, HBD 2, PSA 138.72, QED 0.35
Compound (SMILES): CCOc1ccccc1C(O)C1=CC(=O)c2ccccc2C1=O
InChIKey: ADSZMMXDLQQAOC-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4163 nM (pChEMBL 5.380000114440918)
Descriptors: MW 308.33, ALogP 3.12, HBA 4, HBD 1, PSA 63.6, QED 0.94
Compound (SMILES): COc1ccccc1C(NC(C)=O)c1c(O)ccc2ccc(O)cc12
InChIKey: XPAPMGLCUGKXJM-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 93730 nM (pChEMBL 4.03000020980835)
Descriptors: MW 337.38, ALogP 3.49, HBA 4, HBD 3, PSA 78.79, QED 0.68
Compound (SMILES): Fc1ccc(N2CCN(c3ncnc4c3cnn4Cc3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: CFKITRQJOAIREA-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 457.34, ALogP 4.65, HBA 6, HBD 0, PSA 50.08, QED 0.45
Compound (SMILES): Cc1ccc(-c2nnc(C)c3nn(-c4ccc(C)cc4)cc23)cc1
InChIKey: FTYRPHUIBDQVCC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 314.39, ALogP 4.41, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Cl)nc1)Nc1cccc(F)c1
InChIKey: GWGLETBPIABFAA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response of Retigabine-insensitive compounds that potentiate KCNQ2 potassium channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2239, AID2258, AID2287]
Measurement: EC50  2810 nM (pChEMBL 5.551000118255615)
Descriptors: MW 265.68, ALogP 3.52, HBA 2, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): O=c1c2ccccc2sn1-c1ncc([N+](=O)[O-])s1
InChIKey: QZZSHTYRXGWRRI-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 279.3, ALogP 2.42, HBA 7, HBD 0, PSA 78.03, QED 0.53
Compound (SMILES): Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2c[nH]c3ccccc23)c1
InChIKey: WRYPHFHHEBLONT-UHFFFAOYSA-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 532.63, ALogP 3.3, HBA 7, HBD 4, PSA 156.43, QED 0.27
Compound (SMILES): COc1ccc(C(=O)N(C)c2cc(Cl)ccc2C(=O)O)cc1
InChIKey: YQPCAUAQFCQVSU-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 319.74, ALogP 3.32, HBA 3, HBD 1, PSA 66.84, QED 0.94
Compound (SMILES): Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)cc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)c(Cl)c2)cc1
InChIKey: ICBJLKWXHKHTJB-ZEQRLZLVSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 536.86, ALogP 6.84, HBA 3, HBD 1, PSA 74.68, QED 0.39
Compound (SMILES): COC(=O)c1cc(Cl)ccc1NC(=O)c1ccc(OC)cc1
InChIKey: KCWVFXCNSFKKSH-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 319.74, ALogP 3.39, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): Nc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: WRXUDNPJNMUPKL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 236.27, ALogP 3.59, HBA 3, HBD 1, PSA 52.05, QED 0.74
Compound (SMILES): COc1ccc(CN2CCN(c3ncnc4sc5c(c34)CCCCC5)CC2)cc1
InChIKey: HFMKVHTVYFHBEU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT1 Inhibition
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 408.57, ALogP 4.29, HBA 6, HBD 0, PSA 41.49, QED 0.6
Compound (SMILES): CC(C)CC(=O)Nc1nnc2n1CCS2
InChIKey: ONMIHAIKNBLEMB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of N-terminal GST-tagged human TNKS1 expressed in baculovirus infected sf21 cells after 60 mins by LC-MS analysis
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 226.3, ALogP 1.37, HBA 5, HBD 1, PSA 59.81, QED 0.85
Compound (SMILES): CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)Cc3cccs3)c2)CC1
InChIKey: CYUTUSDYNBJMEZ-UHFFFAOYSA-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.01, ALogP 3, HBA 5, HBD 0, PSA 60.93, QED 0.69
Compound (SMILES): COc1cc(N=Nc2ccc(C(=O)N(C)C)cc2)c(C)cc1N
InChIKey: QVGOZIMKODUACB-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  52920 nM (pChEMBL 4.276000022888184)
Descriptors: MW 312.37, ALogP 3.7, HBA 5, HBD 1, PSA 80.28, QED 0.69
Compound (SMILES): CN(C)c1ccc(C=C2C=CC=C2)cc1
InChIKey: FIXQBRDVPNLSGD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  31467 nM (pChEMBL 4.501999855041504)
Descriptors: MW 197.28, ALogP 3.26, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): O=S(=O)(Nc1c(O)ccc2ccccc12)c1ccccc1
InChIKey: RUHZAUJBNBBULR-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 299.35, ALogP 3.35, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Cc2ccsc2)CC1
InChIKey: MRYKTNIPACAHFU-UHFFFAOYSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.37, ALogP 1.59, HBA 4, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIKey: RTCPKJKONPARHX-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 319.74, ALogP 3.69, HBA 3, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): Cc1cc(NCC(=O)c2ccc(O)c(O)c2)[nH]n1
InChIKey: LHXYNDSGEDISEA-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 247.25, ALogP 1.42, HBA 5, HBD 4, PSA 98.24, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3)CC2)cc1
InChIKey: BUXLQAILQVRYRC-UHFFFAOYSA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.45, ALogP 1.19, HBA 5, HBD 1, PSA 99.68, QED 0.85
Compound (SMILES): O=C(CCCc1ccccc1)NCc1ccccc1
InChIKey: KEJVNASKYBEZQN-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91262 nM (pChEMBL 4.039999961853027)
Descriptors: MW 253.34, ALogP 3.33, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CC(C)(C)CCN1CCC[C@@H](NC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIKey: NTUDVDVWUJGHJL-MRXNPFEDSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 357.33, ALogP 4.62, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): C=Cc1cnn(-c2ccc(C(C)C)cc2)c(=O)c1Oc1ccc(OC)cc1
InChIKey: NIFLUUBQJCFNNC-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). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 362.43, ALogP 4.8, HBA 5, HBD 0, PSA 53.35, QED 0.63
Compound (SMILES): CCOC(=O)c1nc2cc3n(c(C)c-2c1C)C(C)C(CC)=C3C.Cl
InChIKey: IYCIBHRTKNWRHW-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 7969 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.41, ALogP 4.54, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1
InChIKey: DZSWXSBAQJXPMI-UHFFFAOYSA-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  9024 nM (pChEMBL 5.045000076293945)
Descriptors: MW 416.42, ALogP 1.68, HBA 8, HBD 1, PSA 140.33, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2nc[nH]n2)cc1
InChIKey: QGPWPOUIVQUYRG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 218.22, ALogP 1.07, HBA 4, HBD 2, PSA 79.9, QED 0.81
Compound (SMILES): c1ccc(CC2CCN(c3ncnc4sc(-c5ccccc5)cc34)CC2)cc1
InChIKey: YDJQVDAHGUKRIJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT1 Inhibition
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 385.54, ALogP 5.82, HBA 4, HBD 0, PSA 29.02, QED 0.44
Compound (SMILES): COc1cc(NC(=O)c2cc(C)on2)c(OC)cc1Cl
InChIKey: IIGKLYKPAAPKFK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify activators of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1267, AID1309, AID1318, AID1398, AID1406, AID1805, AID871, AID932] Panel member name: STAT1 Activation
Measurement: EC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 296.71, ALogP 2.91, HBA 5, HBD 1, PSA 73.59, QED 0.94
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NC=O)CC2
InChIKey: QWMGUEXZTDFFTR-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 401.48, ALogP 3.19, HBA 6, HBD 1, PSA 73.86, QED 0.59
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2cccc(C(F)(F)F)c2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1
InChIKey: UGUDEWPZYCYMHO-QZXNFUCGSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 694.8, ALogP 5.95, HBA 5, HBD 2, PSA 103.97, QED 0.29
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1cc2c(s1)CCCC2
InChIKey: YSWPLEPAAGQXAS-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 440.97, ALogP 3.55, HBA 5, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): O=C(NCC1CCN(Cc2ccc(F)cc2)CC1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
InChIKey: DEXMERXBSHOVDT-UHFFFAOYSA-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 519.67, ALogP 3.94, HBA 7, HBD 1, PSA 79.18, QED 0.53
Compound (SMILES): C=CCn1c(=O)/c(=C/c2ccc(C)o2)s/c1=C(/C#N)C(=O)c1ccccc1
InChIKey: WJZZDFIJBSDWAA-HTAXBBIHSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS 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 376.44, ALogP 2.38, HBA 6, HBD 0, PSA 76, QED 0.51
Compound (SMILES): CC1CCC(NC(=O)c2cccn2C)CC1
InChIKey: ATUVXHWHDWZCHS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67595 nM (pChEMBL 4.170000076293945)
Descriptors: MW 220.32, ALogP 2.33, HBA 2, HBD 1, PSA 34.03, QED 0.82
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2=O)cc1
InChIKey: GOARAQLEDKRNQJ-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). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 464.75, ALogP 5.72, HBA 5, HBD 0, PSA 53.35, QED 0.46
Compound (SMILES): O=C(NS(=O)(=O)Nc1ccccc1)C1=C(N2CCCC2)COC1=O
InChIKey: WHFJJMDHCOIBLS-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54695 nM (pChEMBL 4.26200008392334)
Descriptors: MW 351.38, ALogP 0.37, HBA 6, HBD 2, PSA 104.81, QED 0.59
Compound (SMILES): C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1)c1ccccc1
InChIKey: HWQAPESPHLNXFR-UJXSPMJHSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.9, ALogP 4.87, HBA 6, HBD 0, PSA 68.84, QED 0.32
Compound (SMILES): C=C(c1ccc2[nH]c(NC(=O)OC)nc2c1)c1cccs1
InChIKey: ZEABLLDFGWGWPV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 = 2715 nM (pChEMBL 5.570000171661377)
Descriptors: MW 299.36, ALogP 3.86, HBA 4, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): C=C(C)c1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIKey: OABJBAAKILEJBW-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 7155.67 nM (pChEMBL 5.139999866485596)
Descriptors: MW 315.76, ALogP 4.32, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=C(O)c1ccc2c(c1)C1C=CCC1C(c1ccc(F)cc1)N2
InChIKey: JVLADMZUXQWDJT-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.34, ALogP 4.35, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): COc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2
InChIKey: JRRUSQGIRBEMRN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67433 nM (pChEMBL 4.171000003814697)
Descriptors: MW 385.42, ALogP 2.57, HBA 6, HBD 2, PSA 94.09, QED 0.84
Compound (SMILES): CCC(c1ccccc1)C(CC)c1cc(O)c(O)c(O)c1
InChIKey: ISDIKFNVTHSTFC-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 286.37, ALogP 4.49, HBA 3, HBD 3, PSA 60.69, QED 0.71
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(SCC(=O)OC)=C(C#N)C1c1ccc(C(=O)OC)cc1
InChIKey: SIJWVVRIHUBHTJ-FXBPSFAMSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.48, ALogP 3.48, HBA 9, HBD 1, PSA 118.21, QED 0.52
Compound (SMILES): S=C(NCCc1c[nH]cn1)NC1CCCC1
InChIKey: OPCSWFQYBVIPBZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  84 nM (pChEMBL 7.076000213623047)
Descriptors: MW 238.36, ALogP 1.36, HBA 2, HBD 3, PSA 52.74, QED 0.69
Compound (SMILES): CC1CCN(C(=O)c2ncn(C)c2C(=O)N2CCC(C)CC2)CC1
InChIKey: LKVINYXFSTWQDI-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 332.45, ALogP 2.16, HBA 4, HBD 0, PSA 58.44, QED 0.83
Compound (SMILES): CN1C(=O)C(N=Nc2ccc([N+](=O)[O-])cc2)SC1=S
InChIKey: HHLAJTWCKSBJFA-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 296.33, ALogP 2.49, HBA 7, HBD 0, PSA 88.17, QED 0.37
Compound (SMILES): CN1CCN(C(=O)c2ccc(CN3CCOCC3)cc2)CC1
InChIKey: LWBZVRUFDRCWEP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells after 45 mins
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 303.41, ALogP 0.91, HBA 4, HBD 0, PSA 36.02, QED 0.83
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cc(Br)cnc21)NCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: KHBHPXDAFYEHON-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 557.88, ALogP 3.39, HBA 7, HBD 1, PSA 74.88, QED 0.35
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1)Cc1ccccc1
InChIKey: CJFQNIYVIFWKDV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 541.72, ALogP 5.47, HBA 4, HBD 2, PSA 78.51, QED 0.25
Compound (SMILES): COc1cc2sc3cc(NCc4ccc(C)o4)ccc3c(=O)c2cc1OC
InChIKey: GNNKLEDARYCTMA-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.45, ALogP 4.95, HBA 6, HBD 1, PSA 60.7, QED 0.5
Compound (SMILES): CCN1CCN(C(=O)/C=C/c2ccc(C(C)C)cc2)CC1
InChIKey: BTYDXIFKMKSDTM-JXMROGBWSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 286.42, ALogP 2.99, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CC(=NNC(=S)SCc1ccccc1)c1ccccn1
InChIKey: GAPPGYVPJUGIHP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  12163 nM (pChEMBL 4.914999961853027)
Descriptors: MW 301.44, ALogP 3.61, HBA 4, HBD 1, PSA 37.28, QED 0.53
Compound (SMILES): C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(CC)C3CCS(=O)(=O)C3)cc2C1=O
InChIKey: AOBHWOPMIYKNDV-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54689 nM (pChEMBL 4.26200008392334)
Descriptors: MW 434.47, ALogP 0.66, HBA 7, HBD 0, PSA 118.13, QED 0.35
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)[nH]n1
InChIKey: AZZHJDRWBMQEKD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.24, ALogP 2.25, HBA 3, HBD 1, PSA 54.98, QED 0.8
Compound (SMILES): Cc1cc2c(=Cc3ccc(N(C)C)cc3)c3ccccc3n2[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIKey: ZDRPSZQLMODADQ-UHFFFAOYSA-M
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  20888 nM (pChEMBL 4.679999828338623)
Descriptors: MW 316.43, ALogP 2.84, HBA 2, HBD 0, PSA 11.53, QED 0.52
Compound (SMILES): O=C(C1CCCCN1Cc1ccc2ccccc2c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: FZECPIBQWJVZLT-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). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 458.56, ALogP 4.45, HBA 5, HBD 0, PSA 69.93, QED 0.42
Compound (SMILES): Cn1c2ccccc2c(=O)n1-c1ccccc1
InChIKey: KTQUQXNSBOKXEV-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 224.26, ALogP 2.33, HBA 3, HBD 0, PSA 26.93, QED 0.62
Compound (SMILES): CCc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cccs2)cc1
InChIKey: HEDRUNDAXJRNDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 387.55, ALogP 4.07, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): COc1ccc(C(CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)N2CCCC2)cc1
InChIKey: HADBTEMVDIMDLW-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 511.62, ALogP 4.51, HBA 5, HBD 2, PSA 87.74, QED 0.44
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccccc1I
InChIKey: PYEITMNPLXAWOC-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 4751.67 nM (pChEMBL 5.320000171661377)
Descriptors: MW 410.24, ALogP 3.31, HBA 4, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): CN(C)c1ccc(NC(=O)Cn2sc3ccccc3c2=O)cc1
InChIKey: CDHPSILWDNGKAB-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 327.41, ALogP 2.77, HBA 5, HBD 1, PSA 54.34, QED 0.8
Compound (SMILES): COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)Sc1c2ssc1=O
InChIKey: HAODYRSOCXZKBJ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 508.6, ALogP 2.07, HBA 14, HBD 0, PSA 122.27, QED 0.34
Compound (SMILES): CCOc1ccccc1C(=O)NCC(=O)OCc1csc(CC(=O)Nc2ccc(C)cc2)n1
InChIKey: XUGDDPSKFMUHTE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 467.55, ALogP 3.5, HBA 7, HBD 2, PSA 106.62, QED 0.44
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: NSCWBNLUISHXOT-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 410.9, ALogP 2.73, HBA 6, HBD 0, PSA 68.61, QED 0.67
Compound (SMILES): CCCCN(CCCC)CCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O
InChIKey: LCHWZUXNPUOMTI-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  4074.88 nM (pChEMBL 5.389999866485596)
Descriptors: MW 566.77, ALogP 4.4, HBA 6, HBD 1, PSA 91.72, QED 0.33
Compound (SMILES): Cc1cccc(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: JJQHISIFGDGITM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.43, ALogP 2.45, HBA 3, HBD 3, PSA 84.22, QED 0.76
Compound (SMILES): Cl.O=C(CCN1CCc2ccccc2C(O)(c2ccccc2)C1)c1ccc2c(c1)OCCO2
InChIKey: ZYNLTZDTMPJJDZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  8413.3 nM (pChEMBL 5.074999809265137)
Descriptors: MW 429.52, ALogP 3.82, HBA 5, HBD 1, PSA 59, QED 0.63
Compound (SMILES): CCC(COC(=O)NC)NC(=O)Oc1ccccc1
InChIKey: UVPMJTGIXQOXNX-UHFFFAOYSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.3, ALogP 1.91, HBA 4, HBD 2, PSA 76.66, QED 0.85
Compound (SMILES): CN1C(=O)c2ccccc2NC(=O)C1Cc1ccccc1
InChIKey: KSQNKZMAMGACTL-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 3261 nM (pChEMBL 5.489999771118164)
Descriptors: MW 280.33, ALogP 2.32, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): COc1cccc(NC(=O)CN(C)C(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c1
InChIKey: NQROGSSYVZCSCO-UHFFFAOYSA-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 458.44, ALogP 4.56, HBA 5, HBD 2, PSA 83.56, QED 0.54
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1
InChIKey: BNMXQTFXYPFZEO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Wee1 Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 408.45, ALogP 3.51, HBA 6, HBD 1, PSA 86.63, QED 0.46
Compound (SMILES): O=C(CNCCc1ccc(Cl)cc1Cl)NCc1ccco1
InChIKey: QWTMAPQHLPMBQK-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 327.21, ALogP 3.03, HBA 3, HBD 2, PSA 54.27, QED 0.77
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2csc(C)n2)c1
InChIKey: XEQDTORROYRUMD-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4414 nM (pChEMBL 5.360000133514404)
Descriptors: MW 310.44, ALogP 3.15, HBA 4, HBD 0, PSA 50.27, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: HPEXXDPEAKVBRQ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 324.42, ALogP 3.93, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1
InChIKey: SDHJJTRQLAAMTF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 14947.8 nM (pChEMBL 4.829999923706055)
Descriptors: MW 323.37, ALogP 0.03, HBA 4, HBD 1, PSA 86.79, QED 0.83
Compound (SMILES): CCOc1ccc(-c2n[nH]c(C)c2-c2ccccc2)c(O)c1
InChIKey: ARZWFJWBGYWQHV-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 294.35, ALogP 4.16, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(N2C(=O)CSC2c2ccccc2)cc1
InChIKey: HFTSNJIZKJTOKY-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 312.39, ALogP 3.42, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CCN(C(=O)COC(=O)c1ccc([N+](=O)[O-])o1)C1CCCCC1
InChIKey: DLLRJRFKUNWNIX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 324.33, ALogP 2.53, HBA 6, HBD 0, PSA 102.89, QED 0.45
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)Nc1c(F)cccc1F
InChIKey: LDTJAPAVRRZWAV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.34, ALogP 3.57, HBA 3, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CCOC(=O)n1c(=O)n(Cc2ccccc2Cl)c2ccccc21
InChIKey: XRVOXERKGYMRCE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.77, ALogP 3.51, HBA 5, HBD 0, PSA 53.23, QED 0.74
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccc(F)cc1
InChIKey: VRACOZNWSSHEAU-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 245.26, ALogP 2.54, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): Cc1ccc(C)c(-n2cc(CNC(C)Cn3cncn3)c(-c3ccccc3)n2)c1
InChIKey: MEMKNMSANHWTDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 386.5, ALogP 3.93, HBA 6, HBD 1, PSA 60.56, QED 0.52