lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CC/C=C1/c2ccc(F)cc2Sc2ccc(Cl)cc21.Cl
InChIKey: OSDYYIHCOCODMF-CYBPKNTASA-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 = 12820 nM (pChEMBL 4.889999866485596)
Descriptors: MW 333.86, ALogP 5.33, HBA 2, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1sc2cccc(F)c2c1C
InChIKey: PTAXWGQFEGHLRE-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 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 464.54, ALogP 3.63, HBA 6, HBD 1, PSA 84.94, QED 0.62
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2OC(F)F)SC1=S)Nc1cccnc1
InChIKey: SIDJXJGZXANCIW-WJDWOHSUSA-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 = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 449.5, ALogP 4.3, HBA 6, HBD 1, PSA 71.53, QED 0.48
Compound (SMILES): CC1CC(CN)CC(CO)C1
InChIKey: OCRWQOBBCGSFAT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin)
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 157.26, ALogP 0.99, HBA 2, HBD 2, PSA 46.25, QED 0.63
Compound (SMILES): C/C(=N/NC(=O)c1ccccc1)c1ccc(OCC(=O)O)cc1
InChIKey: RIPCSENWYMPSMI-PDGQHHTCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.33, ALogP 2.3, HBA 4, HBD 2, PSA 87.99, QED 0.63
Compound (SMILES): COc1ccc(-c2oc(=O)c3cc(OC)c(OC)cc3c2C#CC2(O)CCCCC2)cc1
InChIKey: UCYMOIQHFKDDFN-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 434.49, ALogP 4.53, HBA 6, HBD 1, PSA 78.13, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC(=O)c3ccc(Cl)cc32)cc1
InChIKey: ZRVKUAAJPGZLON-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 341.84, ALogP 4.87, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccccc2)cc1
InChIKey: ATOXNHIHPBTBSX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant SIRT3 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 338.39, ALogP 2.18, HBA 4, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): CN(C)c1cccc(NC(=O)Cn2sc3ccccc3c2=O)c1
InChIKey: POOGPJRUBOGEOQ-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 = 8208.67 nM (pChEMBL 5.090000152587891)
Descriptors: MW 327.41, ALogP 2.77, HBA 5, HBD 1, PSA 54.34, QED 0.8
Compound (SMILES): CCN1C(NCCN2CCOCC2)=N[C@@H](c2ccccc2)C(C(=O)OC)=C1C
InChIKey: PKDOIHCGTHJZGR-IBGZPJMESA-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 386.5, ALogP 1.79, HBA 7, HBD 1, PSA 66.4, QED 0.75
Compound (SMILES): CC(=O)NCCc1nc2ccccc2n1Cc1ccc(C)cc1
InChIKey: HGPBOHLXNHQUCN-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response assay for activators of procaspase-3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463141, AID463197, AID463210, AID488941, AID488954, AID493114, AID493115, AID504328, AID504330]
Measurement: EC50 > 85222 nM (pChEMBL 4.068999767303467)
Descriptors: MW 307.4, ALogP 3.07, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CCOc1ccc(Oc2cnn(-c3ccc(C)cc3)c(=O)c2Cl)cc1
InChIKey: RUTJDDCZZKJGSS-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 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.81, ALogP 4.39, HBA 5, HBD 0, PSA 53.35, QED 0.68
Compound (SMILES): Cc1ccc(C2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CCC3)s1
InChIKey: BKVMKQXBPBCYOA-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: qHTS Assay: Assay details and protocol: The primary assay monitored ATP depletion using Promega's KinaseGlo technology, where ATP levels are measured through luminescence generated from firefly luciferase, a bioluminescent ATP-dependent enzymes. ATP was held at 35 μM, near its reported KM value, and the KM for galactose was determined under the 1536-well assay conditions to be 50-100M (FIG. 1A). As well, the IC50 for a commercially available CD45 inhibitor (N-(9,10-dioxo-9,10-dihydrophenanthren-2-yl)pivalamide) was confirmed (previously found to inhibit GALK (FIG. 1B)). This was used as the positive control for the assay. The assay used 5 nM GALK and a 1 hr incubation time, which gave sufficient signal:background and stability for the HTS.
Measurement: IC50 = 61078.1 nM (pChEMBL 4.210000038146973)
Descriptors: MW 378.46, ALogP 4.32, HBA 7, HBD 2, PSA 79.52, QED 0.69
Compound (SMILES): O=C(c1ccc2ncsc2c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: BDAKLEUOOLFNIF-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 391.42, ALogP 4.28, HBA 4, HBD 0, PSA 36.44, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc(C)c3ccccc3n2)cc1
InChIKey: MYOHPIYKOQYHPU-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  11223.16 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.35, ALogP 4.25, HBA 3, HBD 2, PSA 54.02, QED 0.76
Compound (SMILES): O=C(Nc1nccs1)c1[nH]cnc1C(=O)N1CCc2ccccc2C1
InChIKey: CPICWGTYXBYFQI-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 4951 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.41, ALogP 2.32, HBA 5, HBD 2, PSA 90.98, QED 0.76
Compound (SMILES): C=C(CN(C)C)C(=O)c1ccc(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1
InChIKey: CZQYJARXPRSTCI-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 6872 nM (pChEMBL 5.159999847412109)
Descriptors: MW 535.55, ALogP 1.45, HBA 12, HBD 0, PSA 143.97, QED 0.17
Compound (SMILES): COC(=O)c1ccc(CCc2cc(O)c(Br)cc2O)cc1
InChIKey: QOUKJAZSKBNNGR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 351.2, ALogP 3.43, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): COC(=O)C1=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1
InChIKey: QWQARLCLVUWVJZ-WMZHIEFXSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85404 nM (pChEMBL 4.068999767303467)
Descriptors: MW 434.51, ALogP 4.87, HBA 3, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1
InChIKey: ITDJZWUSEKDLRC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.42, ALogP 4.16, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): O=C1c2cccc(Cl)c2C(=O)c2c1cccc2N1CCCC1
InChIKey: JFPWYVHKHZHCEB-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  8705 nM (pChEMBL 5.059999942779541)
Descriptors: MW 311.77, ALogP 3.72, HBA 3, HBD 0, PSA 37.38, QED 0.69
Compound (SMILES): COCC(C)n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(OC(F)F)cc1
InChIKey: ATGVBFOSNBQTJV-LVWGJNHUSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 461.49, ALogP 4.59, HBA 7, HBD 1, PSA 74.08, QED 0.56
Compound (SMILES): CCCCn1c(O)c(/N=N/c2ccccn2)c2ccccc21
InChIKey: XRGFBDPLYOOKHD-FMQUCBEESA-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 = 23890 nM (pChEMBL 4.619999885559082)
Descriptors: MW 294.36, ALogP 4.96, HBA 5, HBD 1, PSA 62.77, QED 0.68
Compound (SMILES): COC(=O)c1c(NC(=O)C(=O)N2CCCCC2)sc2c1CC(C)(C)OC2
InChIKey: ZNSBOJLGPBBAPJ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 380.47, ALogP 2.34, HBA 6, HBD 1, PSA 84.94, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)n2nnc3ccccc32)cc1
InChIKey: YOYAUIFNAMODDP-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50  2288.83 nM (pChEMBL 5.639999866485596)
Descriptors: MW 237.26, ALogP 2.43, HBA 4, HBD 0, PSA 47.78, QED 0.65
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cc(Br)cnc21)NCCCN1CCN(c2ccc3c(c2)OCO3)CC1
InChIKey: LORASJOAJFSHBR-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 567.44, ALogP 2.47, HBA 9, HBD 1, PSA 93.34, QED 0.34
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)CC2
InChIKey: XIUAEGMIDSHUCY-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 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 385.56, ALogP 4.79, HBA 5, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): COC1(OC)C=CC(=O)C=C1NC(=O)c1ccccc1OC(C)=O
InChIKey: NYHYQDXXVQAQGX-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 = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 331.32, ALogP 1.35, HBA 6, HBD 1, PSA 90.93, QED 0.5
Compound (SMILES): C[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@@H]1Cc1ccccc1)N1C[C@@H](Cc2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C1=N
InChIKey: FVMRTXRMMXTDPD-NKIORRDJSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: PUBCHEM_BIOASSAY: JMJD2A counterscreen for GASC1 inhibitors Measured in Biochemical System Using Plate Reader - 2043-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 9213 nM (pChEMBL 5.039999961853027)
Descriptors: MW 646.71, ALogP 5.79, HBA 5, HBD 2, PSA 75.19, QED 0.26
Compound (SMILES): Cc1nn(CC(C)C)c(Cl)c1C(=O)OC(C)C(=O)Nc1ccccc1
InChIKey: BAKKVYJMCVFBLD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): purchased compounds EC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.85, ALogP 3.68, HBA 5, HBD 1, PSA 73.22, QED 0.79
Compound (SMILES): O=C(c1cccc(N2CCNC2=O)c1)N1CCCC(Nc2cccc(F)c2)C1
InChIKey: OHNOFYIPVVFZMX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 9829 nM (pChEMBL 5.010000228881836)
Descriptors: MW 382.44, ALogP 3.07, HBA 3, HBD 2, PSA 64.68, QED 0.85
Compound (SMILES): C[n+]1c(-c2ccccc2)cc2c(=Cc3ccccc3)c3ccccc3n21.O=S(=O)([O-])C(F)(F)F
InChIKey: LHSILRBCRDZVTK-UHFFFAOYSA-M
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  58880 nM (pChEMBL 4.230000019073486)
Descriptors: MW 335.43, ALogP 4.13, HBA 1, HBD 0, PSA 8.29, QED 0.43
Compound (SMILES): CC(C)c1ccc(-n2ncc(Cl)c(Oc3ccc(OC(F)(F)F)cc3)c2=O)cc1
InChIKey: HMMCWMBLFYGVOY-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 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 424.81, ALogP 5.7, HBA 5, HBD 0, PSA 53.35, QED 0.53
Compound (SMILES): CCC(O)(c1ccc(Br)cc1)C(CNCCCCO)c1ccccc1.Cl
InChIKey: HYRGTFDCTUQVON-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  1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 406.36, ALogP 4.19, HBA 3, HBD 3, PSA 52.49, QED 0.52
Compound (SMILES): COc1cc(-n2ccnc2SC)c(Cl)cc1Cl
InChIKey: IVBXVLALTRVHEF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 289.19, ALogP 3.91, HBA 4, HBD 0, PSA 27.05, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)Nc2ccc3c(c2)CCC3)cc1
InChIKey: YFYGTMSBDSPQIR-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 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.47, ALogP 2.63, HBA 3, HBD 3, PSA 84.22, QED 0.74
Compound (SMILES): CCN(CC)CCn1c2ccccc2c(=O)c2c(O)ccc(O)c21
InChIKey: FGMCSSRWWVDXPV-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 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 326.4, ALogP 2.91, HBA 5, HBD 2, PSA 65.7, QED 0.56
Compound (SMILES): COc1ccccc1CNC(=O)c1oc2ccccc2c1C
InChIKey: NGDKKVZLKRITMR-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 3846.45 nM (pChEMBL 5.420000076293945)
Descriptors: MW 295.34, ALogP 3.68, HBA 3, HBD 1, PSA 51.47, QED 0.8
Compound (SMILES): N#Cc1c(S)nc(N)nc1SCc1c(Cl)cccc1Cl
InChIKey: UGPKKRZFQFYJDK-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 343.26, ALogP 3.82, HBA 6, HBD 2, PSA 75.59, QED 0.5
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nc(=O)n3cccc(C)c3n2)cc1
InChIKey: OIJHTSQOMKFRQA-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 384.42, ALogP 1.92, HBA 8, HBD 1, PSA 102.66, QED 0.53
Compound (SMILES): CCCCN1C(=O)/C(=N\Nc2ccccc2)c2ccccc21
InChIKey: CYRYSUGNCAMOPR-JZJYNLBNSA-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 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 293.37, ALogP 3.65, HBA 3, HBD 1, PSA 44.7, QED 0.86
Compound (SMILES): CSCc1ccc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)o1
InChIKey: AZWURYSNVASDSZ-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 = 2757 nM (pChEMBL 5.559999942779541)
Descriptors: MW 348.44, ALogP 4, HBA 4, HBD 1, PSA 45.48, QED 0.89
Compound (SMILES): O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)Nc1ccccc1
InChIKey: WEOPJUXAFLNMOO-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.42, ALogP 2.92, HBA 7, HBD 1, PSA 85.07, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cccnc2)cc1
InChIKey: DKWZMBYPPLMXQO-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 13071 nM (pChEMBL 4.880000114440918)
Descriptors: MW 200.2, ALogP 2.66, HBA 3, HBD 0, PSA 56.03, QED 0.55
Compound (SMILES): Cc1ccsc1/C=N/c1ccc(C(N)=O)cc1
InChIKey: CRUXKDXFBYKRQL-OVCLIPMQSA-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 244.32, ALogP 2.91, HBA 3, HBD 1, PSA 55.45, QED 0.83
Compound (SMILES): C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12
InChIKey: ZNYWUZSKWNOBHB-JHFJJOSTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69534 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 653.8, ALogP 5.92, HBA 5, HBD 3, PSA 111.73, QED 0.09
Compound (SMILES): CNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIKey: YVLFXZBCRFOYJA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 339.4, ALogP 4.32, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): NC(=O)N1N=C2/C(=C/c3ccccc3)CCCC2C1c1ccccc1
InChIKey: DOVIBCPHDNLZGU-SAPNQHFASA-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 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 331.42, ALogP 4.36, HBA 2, HBD 1, PSA 58.69, QED 0.87
Compound (SMILES): Clc1ccc2scc(CN3CCCC3)c2c1
InChIKey: AEGSPKSPKDUBNG-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 2662 nM (pChEMBL 5.579999923706055)
Descriptors: MW 251.78, ALogP 4.15, HBA 2, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): O=C(Cc1c(F)cccc1Cl)NCCCN1CCCC1=O
InChIKey: SONAYDACSABIFR-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 312.77, ALogP 2.15, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1
InChIKey: RYSVWVYAINXJCG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 350.81, ALogP 2.66, HBA 6, HBD 0, PSA 71.7, QED 0.84
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCCN(C2CCSCC2)C1
InChIKey: DXZUGEBKHROFSJ-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  530.7 nM (pChEMBL 6.275000095367432)
Descriptors: MW 323.89, ALogP 4.13, HBA 3, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1
InChIKey: YGNDWDUEMICDLW-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 95906 nM (pChEMBL 4.019999980926514)
Descriptors: MW 315.35, ALogP 3.54, HBA 4, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): Brc1ccc(CSc2nnc(-c3ccc(Br)cc3)n2Cc2ccco2)cc1
InChIKey: KEOIUXNBHNRRFT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 505.24, ALogP 6.4, HBA 5, HBD 0, PSA 43.85, QED 0.28
Compound (SMILES): CCCc1ccc(C(=O)C(C)OC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1
InChIKey: LKWZTTUWOTYRQE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): purchased compounds EC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.93, ALogP 5.27, HBA 5, HBD 0, PSA 61.19, QED 0.36
Compound (SMILES): C=C(CN(C)C)C(=O)c1cc(OC)c(OC)cc1OC
InChIKey: KFEUHMSTVKWZAL-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 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 279.34, ALogP 2.01, HBA 5, HBD 0, PSA 48, QED 0.56
Compound (SMILES): CCCCCOc1ccc(C(=O)CCC(=O)NNC(=O)c2ccncc2)cc1
InChIKey: PZVWZUQONMKRPZ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 383.45, ALogP 3.07, HBA 5, HBD 2, PSA 97.39, QED 0.37
Compound (SMILES): COc1cc(C(=S)NCc2ccc(C(F)(F)F)cc2)ccc1O
InChIKey: GBTUNMIREUWLMD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.35, ALogP 3.88, HBA 3, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): Oc1ccc(-c2nc3ccccc3nc2-c2ccc(O)cc2O)c(O)c1
InChIKey: ULWCCWZXYSGZSX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 3124 nM (pChEMBL 5.5)
Descriptors: MW 346.34, ALogP 3.79, HBA 6, HBD 4, PSA 106.7, QED 0.44
Compound (SMILES): CC(C)(C)CCN1CCC[C@@H](NC(=O)COc2ccc(F)cc2Cl)C1
InChIKey: CISQECDQGHTYPW-OAHLLOKOSA-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 370.9, ALogP 3.87, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)cc1
InChIKey: BRIUJVAXLMLKPY-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 = 4606 nM (pChEMBL 5.340000152587891)
Descriptors: MW 358.38, ALogP 2.63, HBA 5, HBD 4, PSA 129.72, QED 0.42
Compound (SMILES): CC(C)c1ccc(-n2ncc(Cl)c(Oc3ccc(N)cc3)c2=O)cc1
InChIKey: UFDPTXXGFXQFMA-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 355.83, ALogP 4.38, HBA 5, HBD 1, PSA 70.14, QED 0.7
Compound (SMILES): O=c1c2cc(Br)ccc2sn1-c1ccccc1
InChIKey: XTVWLTBJRNEJDC-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 306.18, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.67
Compound (SMILES): COc1ccc(Oc2c(C)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: BGWRLXAKBUUMEC-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 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 350.42, ALogP 4.47, HBA 5, HBD 0, PSA 53.35, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cc(-c2ccccc2)cc([N+](=O)[O-])c1O
InChIKey: TYLHNVQINZRZFJ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  58760 nM (pChEMBL 4.230999946594238)
Descriptors: MW 260.21, ALogP 2.88, HBA 5, HBD 1, PSA 106.51, QED 0.67
Compound (SMILES): CCOc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1cccc(OC)c1OC
InChIKey: IMXZNZYGEZLJMC-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.46, ALogP 3.37, HBA 5, HBD 3, PSA 97.92, QED 0.65
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3C)cc2CNC(C)c2cn(C)nc2C)cc1F
InChIKey: UOJQKWWDGSAGPA-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  1678.7 nM (pChEMBL 5.775000095367432)
Descriptors: MW 433.53, ALogP 4.89, HBA 6, HBD 1, PSA 56.9, QED 0.45
Compound (SMILES): CCOC(=O)c1sc(NC(=O)Cc2ccccc2OC)nc1C
InChIKey: YDQYCGGACQNASK-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that activate the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: EC50  22440 nM (pChEMBL 4.64900016784668)
Descriptors: MW 334.4, ALogP 2.82, HBA 6, HBD 1, PSA 77.52, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(Cc3cccnc3)CC2)cc1
InChIKey: QDCXVPMJZOEOGK-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 375.45, ALogP 1.08, HBA 5, HBD 2, PSA 108.63, QED 0.83
Compound (SMILES): CN(CCOc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: STAYAOSZGBKRNB-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  8360 nM (pChEMBL 5.078000068664551)
Descriptors: MW 532.04, ALogP 4.14, HBA 5, HBD 0, PSA 70.16, QED 0.44
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(Cl)cc2Cl)S1
InChIKey: XUOVOGTZQNQWFV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 6978 nM (pChEMBL 5.159999847412109)
Descriptors: MW 274.13, ALogP 3.32, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CN(C(=O)c1cc2c(=O)n3ccccc3nc2s1)C1CCCCC1
InChIKey: ALJWADZZUCXDTO-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 24797 nM (pChEMBL 4.610000133514404)
Descriptors: MW 341.44, ALogP 3.31, HBA 5, HBD 0, PSA 54.68, QED 0.72
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccccc1Br
InChIKey: DNSIBOVUTNLCHI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP3 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 332.24, ALogP 4.2, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): Oc1cc(CNCc2ccccc2)c(O)cc1CNCc1ccccc1
InChIKey: AZVNFJXPILGXEQ-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 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 348.45, ALogP 3.68, HBA 4, HBD 4, PSA 64.52, QED 0.47
Compound (SMILES): O=C(CCC(=O)Nc1ccc(Cl)cc1Cl)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: GXFVBSCXISVCHH-QGMBQPNBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.19, ALogP 3.36, HBA 6, HBD 2, PSA 126.84, QED 0.42
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)[nH]1)c1ccc(O)c(O)c1
InChIKey: RHSSONIQQLWDBH-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 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 328.35, ALogP 2.25, HBA 7, HBD 3, PSA 111.99, QED 0.37
Compound (SMILES): Cn1nc(C(=O)O)c(=O)n(C)c1=O
InChIKey: ZFXBDRYDUDNHBX-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 185.14, ALogP -1.82, HBA 6, HBD 1, PSA 94.19, QED 0.56
Compound (SMILES): CSC(=NCCCN1CCOCC1)NS(=O)(=O)c1cccs1
InChIKey: VRTZIXLYCPVLBO-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 363.53, ALogP 1.47, HBA 7, HBD 1, PSA 71, QED 0.47
Compound (SMILES): CN(C)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)cc1
InChIKey: UAKSYFLJEPCBNF-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 = 5993 nM (pChEMBL 5.21999979019165)
Descriptors: MW 484.62, ALogP 2.74, HBA 5, HBD 2, PSA 98.82, QED 0.66
Compound (SMILES): O=C(c1cccc([N+](=O)[O-])c1)N1CCCC(C(=O)N2CCCCCC2)C1
InChIKey: IZXVXUJJNOOBKR-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 allosterically potentiate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2227, AID2246]
Measurement: EC50  330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 359.43, ALogP 2.85, HBA 4, HBD 0, PSA 83.76, QED 0.61
Compound (SMILES): CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1
InChIKey: PJZQZGUSPZEJNV-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  2985.3 nM (pChEMBL 5.525000095367432)
Descriptors: MW 316.36, ALogP 2.23, HBA 4, HBD 2, PSA 80.57, QED 0.73
Compound (SMILES): CN(Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(=O)CCC(=O)O
InChIKey: BBMMUTCDVDPEJZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I-Sar1-Ile8]Ang2 from human AT1 receptor expressed in HEK293 cell membrane incubated for 1 hr by gamma counting method
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 381.41, ALogP 3.5, HBA 4, HBD 1, PSA 75.43, QED 0.68
Compound (SMILES): Nc1c(Br)cc2c3c(cccc13)-c1ccccc1-2
InChIKey: OXVXIPULJHJXCK-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 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 296.17, ALogP 4.83, HBA 1, HBD 1, PSA 26.02, QED 0.46
Compound (SMILES): Cc1noc(C)c1C(=O)Nc1ccc(N(C)C)cc1
InChIKey: YBGFGFQNFAGHOK-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 = 1305 nM (pChEMBL 5.880000114440918)
Descriptors: MW 259.31, ALogP 2.61, HBA 4, HBD 1, PSA 58.37, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cc([N+](=O)[O-])ccc3NCCO)CC2)c(C)c1
InChIKey: MQSKUWIEDSXEJI-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  6040 nM (pChEMBL 5.218999862670898)
Descriptors: MW 520.56, ALogP 1.31, HBA 9, HBD 2, PSA 159.39, QED 0.28
Compound (SMILES): CN(C)C(CNC(=O)Cc1c(Cl)cccc1Cl)c1ccccc1
InChIKey: ZMHWYGWVWWUMJD-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  376 nM (pChEMBL 6.425000190734863)
Descriptors: MW 351.28, ALogP 3.96, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CN(C)c1nc(OCc2ccccc2)c2ncc(O)nc2n1
InChIKey: YRCIXIMZNJNGFC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.32, ALogP 1.77, HBA 7, HBD 1, PSA 84.26, QED 0.79
Compound (SMILES): COc1ccc(Cn2c(SCc3ccc(Br)cc3)nnc2-c2ccccn2)cc1
InChIKey: GGJNZQOBWMIXTG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 467.39, ALogP 5.45, HBA 6, HBD 0, PSA 52.83, QED 0.34
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: NSFSNERBQHZWBD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 297.28, ALogP 4.1, HBA 2, HBD 1, PSA 42.24, QED 0.93