lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CC)(NC(=O)c1cnn2c1NC(c1ccccc1)CC2(C)C)c1ccc(C(F)(F)F)cc1
InChIKey: UIEIUOAVASUIBV-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 484.57, ALogP 6.64, HBA 4, HBD 2, PSA 58.95, QED 0.41
Compound (SMILES): CCCC(CCC)(NC(=O)c1cnn2c1NC(c1ccccc1)CC2(C)C)c1ccc(C(F)(F)F)cc1
InChIKey: CWVKUJHWONAGIR-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 512.62, ALogP 7.42, HBA 4, HBD 2, PSA 58.95, QED 0.33
Compound (SMILES): CCCCC(CCCC)(NC(=O)c1cnn2c1NC(c1ccccc1)CC2(C)C)c1ccc(C(F)(F)F)cc1
InChIKey: CRQGMSQDGIMFTR-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 540.67, ALogP 8.2, HBA 4, HBD 2, PSA 58.95, QED 0.27
Compound (SMILES): CC(C)C(NC(=O)c1cnn2c1NC(c1ccccc1)CC2(C)C)(c1ccc(C(F)(F)F)cc1)C(C)C
InChIKey: HEACTIIRRWFXQD-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 512.62, ALogP 7.13, HBA 4, HBD 2, PSA 58.95, QED 0.37
Compound (SMILES): CC1(C)CC(c2ccccc2)Nc2c(C(=O)NC(c3ccc(C(F)(F)F)cc3)(C3CCCCC3)C3CCCCC3)cnn21
InChIKey: TZHIMMVPSIKMOW-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 592.75, ALogP 8.98, HBA 4, HBD 2, PSA 58.95, QED 0.3
Compound (SMILES): CCC(CC)(NC(=O)c1cnn2c1NC(c1ccccc1)CC2(C)C)c1ccccc1
InChIKey: SOZDXLZQYICFHX-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 416.57, ALogP 5.62, HBA 4, HBD 2, PSA 58.95, QED 0.55
Compound (SMILES): CCC(CC)(NC(=O)c1cnn2c1NC(c1ccccc1)CC2(C)C)c1ccc(Cl)cc1
InChIKey: HWLHOWUICGIWQR-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 451.01, ALogP 6.27, HBA 4, HBD 2, PSA 58.95, QED 0.46
Compound (SMILES): CCC(CC)(NC(=O)c1cnn2c1NC(c1ccccc1)CC2(C)C)c1cccc(Cl)c1
InChIKey: UBNBTBAURMQFOV-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 451.01, ALogP 6.27, HBA 4, HBD 2, PSA 58.95, QED 0.46
Compound (SMILES): CCC(CC)(NC(=O)c1cnn2c1NC(c1ccccc1)CC2(C)C)c1ccc(F)cc1
InChIKey: RENDLWLVEWQODR-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 434.56, ALogP 5.76, HBA 4, HBD 2, PSA 58.95, QED 0.52
Compound (SMILES): CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.[Na+].[Na+]
InChIKey: BQENDLAVTKRQMS-SBBGFIFASA-L
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 570.77, ALogP 6.83, HBA 5, HBD 2, PSA 117.97, QED 0.35
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: MTKNDAQYHASLID-QXYWQCSFSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of DNP-SG uptake (DNP-SG: 0.05 uM) in membrane vesicles from Mrp2-expressing Sf9 cells
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 448.51, ALogP 1.53, HBA 7, HBD 5, PSA 136.68, QED 0.47
Compound (SMILES): CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-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 203.24, ALogP -1.24, HBA 4, HBD 0, PSA 66.43, QED 0.41
Compound (SMILES): O=C(O)CSCC(=O)NC1CCSC1=O
InChIKey: QGFORSXNKQLDNO-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.31, ALogP -0.05, HBA 5, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
InChIKey: YPIQVCUJEKAZCP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.39, ALogP 3.05, HBA 6, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O
InChIKey: RLWRMIYXDPXIEX-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.14, ALogP 2.56, HBA 3, HBD 1, PSA 58.69, QED 0.9
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1
InChIKey: WEYVCQFUGFRXOM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 339.51, ALogP 3.93, HBA 4, HBD 0, PSA 9.72, QED 0.83
Compound (SMILES): O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
InChIKey: ALLWOAVDORUJLA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.79, ALogP 2.61, HBA 3, HBD 3, PSA 99.26, QED 0.64
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(=O)Cc5ccc(N(CCCl)CCCl)cc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)Cc1ccc(N(CCCl)CCCl)cc1
InChIKey: LRSFXIJGHRPOQQ-VZRQQIPSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Displacement of radiolabeled estradiol from estradiol receptor in rat uterine cytosol
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 788.68, ALogP 9.41, HBA 6, HBD 0, PSA 59.08, QED 0.08
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: YTJIBEDMAQUYSZ-FDNPDPBUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.88, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
InChIKey: QFWPJPIVLCBXFJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.35, ALogP 1.3, HBA 6, HBD 1, PSA 90.41, QED 0.78
Compound (SMILES): CNC(C)CCC=C(C)C
InChIKey: XVQUOJBERHHONY-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 141.26, ALogP 2.34, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C
InChIKey: IYJMSDVSVHDVGT-PEQKVOOWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 794.98, ALogP 2.87, HBA 14, HBD 5, PSA 192.06, QED 0.18
Compound (SMILES): COc1ccc(N2CCN(C(CNC(=O)C(C)C)c3ccc4c(c3)OCO4)CC2)cc1
InChIKey: OCFSMXFBBOMCBJ-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 = 4011 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.53, ALogP 3.06, HBA 6, HBD 1, PSA 63.27, QED 0.74
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc(I)cc3)c2=O)cc1
InChIKey: YFFAFVZJTYECTP-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 454.65, ALogP 4.29, HBA 5, HBD 0, PSA 53.35, QED 0.55
Compound (SMILES): Oc1ccc(O)c2c1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChIKey: HGWPFZAIXJHLBN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 8207 nM (pChEMBL 5.090000152587891)
Descriptors: MW 380.87, ALogP 4.86, HBA 2, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): COc1ccc(SC[C@H](Cc2ccccc2)N2CCN(C)CCC2=O)cc1
InChIKey: WJFOWKWFJNJGPG-IBGZPJMESA-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  1333.3 nM (pChEMBL 5.875)
Descriptors: MW 384.55, ALogP 3.56, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3cccc(C)c3)C(=O)[C@]12C
InChIKey: RCVYVYVUJCKEIU-QHYAIYAISA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 4522 nM (pChEMBL 5.340000152587891)
Descriptors: MW 499.36, ALogP 4.23, HBA 5, HBD 0, PSA 76.15, QED 0.47
Compound (SMILES): Cc1cc(NC(=O)/C(C#N)=C\c2ccc(-c3ccc(SC(F)F)cc3)o2)n(-c2ccccc2)n1
InChIKey: BUGBPHJTKKXXNZ-JXAWBTAJSA-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 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 476.51, ALogP 6.3, HBA 6, HBD 1, PSA 83.85, QED 0.19
Compound (SMILES): CCOC(=O)c1sc(NC(=O)C(C)C)c(C#N)c1C
InChIKey: WSMQKOYAZZJFIW-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 280.35, ALogP 2.7, HBA 5, HBD 1, PSA 79.19, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(s1)CCCCCC2
InChIKey: DMFJVESKRGCNOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 464.61, ALogP 3.69, HBA 6, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)c3cccc(N4CCNC4=O)c3)C2)cc1
InChIKey: SYGIHNIMFNSOOL-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  75170 nM (pChEMBL 4.124000072479248)
Descriptors: MW 394.48, ALogP 2.94, HBA 4, HBD 2, PSA 73.91, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIKey: GAUHIPWCDXOLCZ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 4784 nM (pChEMBL 5.320000171661377)
Descriptors: MW 267.26, ALogP 2.33, HBA 5, HBD 0, PSA 90.42, QED 0.63
Compound (SMILES): C1CCCCCC(NCCN2CCNCC2)CCCCC1
InChIKey: LWBFQYZDAHHQOY-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 23090 nM (pChEMBL 4.639999866485596)
Descriptors: MW 295.52, ALogP 3.15, HBA 3, HBD 2, PSA 27.3, QED 0.83
Compound (SMILES): CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
InChIKey: CMRJPMODSSEAPL-FYQPLNBISA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA cavity of recombinant Influenza A virus A/PR/8/34(H1N1) PA (239 to 716 residues) measured after 2 mins by SPR analysis
Measurement: Kd = 90700 nM (pChEMBL 4.039999961853027)
Descriptors: MW 312.41, ALogP 3.9, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): CCn1c(S)nc2c(=O)n(C)c(=O)n(C)c21
InChIKey: HESNQISUMLSZDS-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  21110 nM (pChEMBL 4.676000118255615)
Descriptors: MW 240.29, ALogP -0.26, HBA 7, HBD 1, PSA 61.82, QED 0.7
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: CPRQTMSLSFSUAN-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  11777.02 nM (pChEMBL 4.928999900817871)
Descriptors: MW 381.88, ALogP 3.66, HBA 4, HBD 1, PSA 72.47, QED 0.83
Compound (SMILES): CC1(c2ccc(C(=O)Nc3cc(Cl)ccc3C(=O)O)cc2)CC1
InChIKey: GXUPXAQVIAICTO-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 = 8001 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.78, ALogP 4.34, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): Nn1c(S)nnc1Cc1ccccc1
InChIKey: BQNXPJGHKISKRZ-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 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 206.27, ALogP 0.87, HBA 5, HBD 2, PSA 56.73, QED 0.57
Compound (SMILES): COc1ccc(-c2cs/c(=N\c3ccccc3)n2CCO)cc1
InChIKey: MXCOCLUFTRMODY-HNENSFHCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.42, ALogP 3.45, HBA 5, HBD 1, PSA 46.75, QED 0.78
Compound (SMILES): Cc1cccc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)c1
InChIKey: XNPUMPIJCRSEOB-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.43, ALogP 2.88, HBA 6, HBD 2, PSA 101.66, QED 0.72
Compound (SMILES): CCSc1c([N+](=O)[O-])c(=O)n(-c2ccccc2)c2ccccc12
InChIKey: XFLQCIJRZQTZMF-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3936 nM (pChEMBL 5.409999847412109)
Descriptors: MW 326.38, ALogP 4.01, HBA 5, HBD 0, PSA 65.14, QED 0.41
Compound (SMILES): CC(C)C(=O)Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2
InChIKey: LBPAIWBEZUXCIA-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 325.36, ALogP 3.28, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CN(C(C)C)C2
InChIKey: CZIACNCULOWAAI-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 357.5, ALogP 4.71, HBA 5, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): Nc1cc(NC(=O)c2ccc3ccccc3c2O)ccc1Cl
InChIKey: GMXMXRSRKSVPNW-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 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1849, AID1852, AID2333, AID2335, AID2466]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.76, ALogP 4.03, HBA 3, HBD 3, PSA 75.35, QED 0.63
Compound (SMILES): CCOC(=O)c1cccc(-n2ncc(Cl)c(Oc3ccc(OC)cc3)c2=O)c1
InChIKey: CIILEJHKOUMREY-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 400.82, ALogP 3.86, HBA 7, HBD 0, PSA 79.65, QED 0.58
Compound (SMILES): FC(F)(F)Oc1cccc(/N=c2\ssnc2Cl)c1
InChIKey: HMNODTPIKMCVAK-ZSOIEALJSA-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 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 312.73, ALogP 3.99, HBA 5, HBD 0, PSA 34.48, QED 0.79
Compound (SMILES): COc1ccccc1CNC(=O)CCOC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: PKVNFIPKPSVCIP-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 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 430.46, ALogP 4.37, HBA 6, HBD 1, PSA 90.66, QED 0.42
Compound (SMILES): O=c1c2ccccc2sn1-c1cccc(Cl)c1
InChIKey: BFXLBNPIMRUZFI-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 261.73, ALogP 3.71, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3)cc2)CC1
InChIKey: FIXJAWHYMVGECD-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 387.48, ALogP 4.48, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): O=C(COc1ccccc1Cl)N[C@@H]1CCCN(Cc2ccccc2)C1
InChIKey: KTTKYDWRDRHYOJ-QGZVFWFLSA-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 358.87, ALogP 3.5, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): COc1ccc(C(=O)C2CCCN(C(=O)c3ccc(C(C)=O)s3)C2)c(C)c1
InChIKey: VLOZRPDQOILTMO-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  1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 385.49, ALogP 4, HBA 5, HBD 0, PSA 63.68, QED 0.73
Compound (SMILES): CCOc1ccccc1C=NNC(=O)CCCCC(=O)NN=Cc1ccccc1OCC
InChIKey: ZOUDWCBUSQVXGE-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 438.53, ALogP 3.64, HBA 6, HBD 2, PSA 101.38, QED 0.28
Compound (SMILES): CCCn1cc(CN2CCCC(C(=O)c3cccc(OC)c3)C2)c(C)n1
InChIKey: MYPHROJFUCQNJH-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 355.48, ALogP 3.71, HBA 5, HBD 0, PSA 47.36, QED 0.71
Compound (SMILES): CC(=O)OCc1c(C(F)(F)F)nn(C)c1Oc1cccc(C(F)(F)F)c1
InChIKey: TXIBETLKPCJTCQ-UHFFFAOYSA-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 Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  8450 nM (pChEMBL 5.072999954223633)
Descriptors: MW 382.26, ALogP 4.31, HBA 5, HBD 0, PSA 53.35, QED 0.58
Compound (SMILES): COc1ccc(C)cc1NC(=O)Nc1ccc2c(c1)CCC2
InChIKey: SBOFJNZVSKNTDH-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.37, ALogP 4.14, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(C)=O
InChIKey: NBVVULSMYWKTOD-UZYVYHOESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.42, ALogP 1.31, HBA 8, HBD 0, PSA 104.26, QED 0.35
Compound (SMILES): CCOc1ccc(-c2n[nH]c(C)c2-c2ccc(OC)cc2)c(O)c1
InChIKey: UIXKXYGHZOJILO-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 324.38, ALogP 4.17, HBA 4, HBD 2, PSA 67.37, QED 0.74
Compound (SMILES): C[C@@H]1C=C(C(=O)NCc2nc3ccccc3[nH]2)O[C@H](OCc2ccc(CO)cc2)C1
InChIKey: HWWKJFMZCKJCBR-QRQCRPRQSA-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  2041 nM (pChEMBL 5.690000057220459)
Descriptors: MW 407.47, ALogP 3.15, HBA 5, HBD 3, PSA 96.47, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N[C@H](C(=O)NCCCSc2ccccc2)C(C)C)cc1
InChIKey: APZPHIARCJRIGC-FQEVSTJZSA-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). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67522 nM (pChEMBL 4.171000003814697)
Descriptors: MW 400.54, ALogP 3.75, HBA 4, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): CC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NN=Cc1ccc([N+](=O)[O-])o1
InChIKey: KIYSOOSGCKJAFD-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7788 nM (pChEMBL 5.110000133514404)
Descriptors: MW 388.42, ALogP 2.36, HBA 6, HBD 2, PSA 126.84, QED 0.44
Compound (SMILES): Cc1ccc(O)c(CNCCNCc2cc(C)ccc2O)c1
InChIKey: FPLZZQVRIKYDDZ-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 300.4, ALogP 2.59, HBA 4, HBD 4, PSA 64.52, QED 0.59
Compound (SMILES): CN(O)C(=S)c1ccccc1
InChIKey: YUPPELVWCBEYPQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 167.23, ALogP 1.68, HBA 2, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): Br.C/C(CC1CC(COCC(C)C)OC1=O)=N\Nc1nc(-c2ccccc2)cs1
InChIKey: RBCJJXNGFOEEGL-BUGNPGDCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 401.53, ALogP 4.59, HBA 7, HBD 1, PSA 72.81, QED 0.38
Compound (SMILES): CCOc1ccc2nc3cc(N=Nc4ccc(N)nc4N)ccc3c(N)c2c1
InChIKey: QNWGRUNKGVWOTA-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 = 12683 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.42, ALogP 4.34, HBA 8, HBD 3, PSA 137.79, QED 0.36
Compound (SMILES): CN(C)C(=O)c1cn(CCOc2ccccc2)c2ccccc12
InChIKey: KSTGUNOVTAPESM-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.38, ALogP 3.42, HBA 3, HBD 0, PSA 34.47, QED 0.72
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(C(F)(F)F)cc1
InChIKey: JGGVSDLOUIXTGY-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 343.69, ALogP 4.31, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): Cc1cccc2cc(O)nc(C)c12
InChIKey: QPDNKWXGVLKHIV-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 173.21, ALogP 2.56, HBA 2, HBD 1, PSA 33.12, QED 0.66
Compound (SMILES): CC(=NNC(=S)Nc1ccc(C)cc1)c1ccccn1
InChIKey: ZKSCCNZKLCCYNG-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 284.39, ALogP 3.1, HBA 3, HBD 2, PSA 49.31, QED 0.52
Compound (SMILES): Cc1c(Cl)cccc1/N=c1\ssnc1Cl
InChIKey: QYHRSJHZAKVRAS-XFXZXTDPSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.2, ALogP 4.05, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1CC2
InChIKey: QRGBTGFJMBDLSC-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  176 nM (pChEMBL 6.754000186920166)
Descriptors: MW 422.53, ALogP 1.52, HBA 5, HBD 0, PSA 91.83, QED 0.74
Compound (SMILES): O=C(Nc1ccc(N2C(=O)CC(c3ccccc3)C2=O)c(Cl)c1)c1ccccn1
InChIKey: UYGDCIXFYIWDMR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 405.84, ALogP 4.03, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): C=C[C@](C)(CC[C@@]1(C)C(C)CC(OC2OC(C)C(OC3OC(COC(C)=O)C(O)C(O)C3O)C(O)C2O)[C@@]2(C)C(C)=CCCC12)OC1OC(C)C(O[C@@H]2O[C@@H](C)C(O)C(O)[C@H]2O)C(O)C1O
InChIKey: YGAXNRUXTMXSJA-CKOLMJFISA-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 949.09, ALogP -0.58, HBA 20, HBD 10, PSA 302.44, QED 0.08
Compound (SMILES): COc1ccc(Oc2c(C=O)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: QYTUKOZJHJPHBG-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 364.4, ALogP 3.97, HBA 6, HBD 0, PSA 70.42, QED 0.62
Compound (SMILES): OCC1OC(n2cnc3c(NCc4ccccc4O)ncnc32)C(O)C1O
InChIKey: URVCVGNFSZHAOA-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 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 373.37, ALogP -0.24, HBA 10, HBD 5, PSA 145.78, QED 0.41
Compound (SMILES): Cc1cnc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)s1
InChIKey: ZAHQBPYQBHTECE-UHFFFAOYSA-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 351.41, ALogP 1.28, HBA 6, HBD 1, PSA 96.44, QED 0.82
Compound (SMILES): CCCCCCCCN1[C@@H](CC(=O)OC)c2cc(F)ccc2S1(=O)=O
InChIKey: ODTXYTYCQSTZMJ-INIZCTEOSA-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, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 371.47, ALogP 3.79, HBA 4, HBD 0, PSA 63.68, QED 0.49
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc2[nH]cnc2c1
InChIKey: BSQKFNAWPXDTFB-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 28090 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.73, ALogP 3.15, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(Cl)c1)c1ccccn1
InChIKey: ALIHXEMWTHYKGH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 412.23, ALogP 4.44, HBA 4, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): Cc1ccc(C)c(NC(=O)C2CCN(C(=O)c3cccs3)CC2)c1
InChIKey: FHZZHGLSDGDEDK-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.46, ALogP 3.86, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): Cc1ccc(CS(=O)(=O)CCC(=O)NCc2ccccn2)cc1
InChIKey: PYRGMBYRUBQQOG-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 332.43, ALogP 2.01, HBA 4, HBD 1, PSA 76.13, QED 0.84
Compound (SMILES): CCn1cc(-c2ccccc2)c(C(=O)O)c1-c1ccc(OC)cc1
InChIKey: BLADQQXPUJTFET-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 = 5597 nM (pChEMBL 5.25)
Descriptors: MW 321.38, ALogP 4.55, HBA 3, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)ccc2S(N)(=O)=O)cc1
InChIKey: BDBVNQMTBXGGRX-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 340.79, ALogP 2.25, HBA 4, HBD 2, PSA 98.49, QED 0.89
Compound (SMILES): O=S(=O)(/C(=C\c1ccc(C(F)(F)F)cc1)c1nc2ccccc2[nH]1)c1ccccc1
InChIKey: GFNKOHYICHFZDD-ZHZULCJRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 428.44, ALogP 5.55, HBA 3, HBD 1, PSA 62.82, QED 0.46
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1nnc(-c2ccc3ccccc3c2)o1
InChIKey: LFYFBJSRBRUMBD-UHFFFAOYSA-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 (SynthLib1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 359.39, ALogP 4.3, HBA 5, HBD 1, PSA 77.25, QED 0.57
Compound (SMILES): COc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: RDYGTXUJHVJVRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by beta scintillation counter method
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 285.39, ALogP 3.39, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): C=CCNC(=O)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O
InChIKey: UYKULNUHSFFYMS-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  13900 nM (pChEMBL 4.85699987411499)
Descriptors: MW 412.47, ALogP 1.82, HBA 6, HBD 1, PSA 92.78, QED 0.66
Compound (SMILES): O=C(OCc1ccccc1)N(CCCCN(CCCNCc1ccccc1)C(=O)OCc1ccccc1)CCCNCc1ccccc1
InChIKey: XJHNORLJONUTKI-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 650.86, ALogP 7.4, HBA 6, HBD 2, PSA 83.14, QED 0.09
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccc(OC)c(CN3CCN(c4ccc(F)cc4)CC3)c2)ccc1O
InChIKey: HBEFWJNIFKXCNE-STBIYBPSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. (Class of assay: confirmatory) 
Measurement: EC50 = 164.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 492.55, ALogP 3.63, HBA 7, HBD 2, PSA 86.63, QED 0.37
Compound (SMILES): COc1cc2c(cc1N)-c1ccc(N)cc1C2
InChIKey: NRNGVOUKSIZFDR-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 226.28, ALogP 2.43, HBA 3, HBD 2, PSA 61.27, QED 0.63
Compound (SMILES): O=C(NN=Cc1c(O)ccc2ccccc12)c1ccncc1
InChIKey: WQSHHAVECQJKLX-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  11941 nM (pChEMBL 4.922999858856201)
Descriptors: MW 291.31, ALogP 2.7, HBA 4, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccco2)cc1OC
InChIKey: LNOVDVZUMATGIZ-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.43, ALogP 3.52, HBA 5, HBD 2, PSA 89.8, QED 0.61
Compound (SMILES): C[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@@H]1Cc1ccccc1)N1C[C@@H](Cc2ccccc2)N(CCCC2CCCC2)C1=N
InChIKey: LJMVLBUUPQXAJD-JWDVHEBFSA-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 583.87, ALogP 5.21, HBA 5, HBD 2, PSA 75.19, QED 0.34
Compound (SMILES): COc1ccc(Cn2cc(CN3CCS(=O)(=O)N(Cc4ccc(-c5cccc(Cl)c5)cc4)C(C)C3=O)nn2)cc1
InChIKey: VPAHZUSERNKUHK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69527 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 580.11, ALogP 4.22, HBA 7, HBD 0, PSA 97.63, QED 0.31