lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nnc(C)c3nn(-c4ccc(C)cc4)cc23)cc1
InChIKey: AYBHAKOBTPNMON-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 330.39, ALogP 4.11, HBA 5, HBD 0, PSA 52.83, QED 0.57
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIKey: SONOHJNKSOBNKY-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 213.62, ALogP 2, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CSCCC(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: MWIWPZQFRCAXLJ-VMPITWQZSA-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  8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 517.05, ALogP 3.96, HBA 6, HBD 1, PSA 95.79, QED 0.38
Compound (SMILES): Sc1nc2c[nH]c(S)nc-2n1
InChIKey: GBAZMCPSNXEWPF-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 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 184.25, ALogP 0.88, HBA 5, HBD 3, PSA 54.46, QED 0.42
Compound (SMILES): CN(C)c1ccc(C=C2C=Cc3ccccc32)cc1
InChIKey: HXVZHTQDVDNJMN-UHFFFAOYSA-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 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 247.34, ALogP 4.32, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCN1C(=O)CC(c2ccccc2)N(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc21
InChIKey: IJVJTMNJBNMDDU-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 597.76, ALogP 5.3, HBA 8, HBD 2, PSA 102.93, QED 0.36
Compound (SMILES): COc1ccc(Oc2c(CO)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: CAGHPVWBRNGOID-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 366.42, ALogP 3.65, HBA 6, HBD 1, PSA 73.58, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)OCCC2=CC(=O)CCN2Cc2ccccc2)cc1
InChIKey: UMIKGHNLUOSTDP-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54650 nM (pChEMBL 4.26200008392334)
Descriptors: MW 385.49, ALogP 3.45, HBA 5, HBD 0, PSA 63.68, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc2[nH]c(C)c(C)c2c1
InChIKey: VQDRHZVLRCGSFX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-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 = 5445 nM (pChEMBL 5.260000228881836)
Descriptors: MW 217.27, ALogP 2.96, HBA 2, HBD 1, PSA 42.09, QED 0.79
Compound (SMILES): CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1
InChIKey: PNGOQSXNWGXMLT-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 27650 nM (pChEMBL 4.559999942779541)
Descriptors: MW 342.4, ALogP 3.12, HBA 7, HBD 1, PSA 101.42, QED 0.67
Compound (SMILES): CN1C(=O)/C(=N\CCc2ccccc2)c2c3ccccc3c(O)c3cccc1c23
InChIKey: YDOKUGZYPCUVEP-RWEWTDSWSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.45, ALogP 4.71, HBA 3, HBD 1, PSA 52.9, QED 0.52
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1nnc(-c2ccc3ccccc3c2)o1
InChIKey: KMYUHSIFCQRXHF-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  10000 nM (pChEMBL 5)
Descriptors: MW 379.8, ALogP 4.56, HBA 5, HBD 1, PSA 77.25, QED 0.55
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIKey: GZMOEDMOHBHDHA-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 = 3181 nM (pChEMBL 5.5)
Descriptors: MW 436.49, ALogP 3.07, HBA 7, HBD 1, PSA 126, QED 0.5
Compound (SMILES): COc1cc(C(=S)NC(C)(C)C)ccc1O
InChIKey: KOXDGLPAYRVTPT-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 239.34, ALogP 2.46, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): COc1ccc(CN(CCNC(=O)c2ccc(CNS(=O)(=O)c3ccccc3)cc2)C(C)C)cc1
InChIKey: BOPDBRKZUCSMFC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 495.65, ALogP 3.81, HBA 5, HBD 2, PSA 87.74, QED 0.4
Compound (SMILES): COc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)NC(CC(C)C)=N3)cc1
InChIKey: BMUXUMXLIIOZMM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.37, ALogP 3.53, HBA 6, HBD 2, PSA 88.48, QED 0.68
Compound (SMILES): CC(=O)OC1C2(CC3N4C(=O)C5(CO)SSC4(CC31O)C(=O)N5C)OC(C)C(C)(C)C2=O
InChIKey: KTAIGLOGMSQPCG-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49761 nM (pChEMBL 4.302999973297119)
Descriptors: MW 486.57, ALogP -0.34, HBA 10, HBD 2, PSA 133.68, QED 0.39
Compound (SMILES): CC(C)(C)CCN1CCC[C@H](NC(=O)c2ccc(Cl)cc2Cl)C1
InChIKey: LJUAIJJBBDXWLJ-AWEZNQCLSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 357.33, ALogP 4.62, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)(C)C)cc2)cc1
InChIKey: PSNVTEQUIAAEDR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) using dynorphin A by DiscoveryRx b-arrestin PathHunter assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 493.67, ALogP 4.5, HBA 4, HBD 2, PSA 78.51, QED 0.44
Compound (SMILES): OCCNc1nc(Nc2cc(Cl)ccc2OC2CCCC2)nc(N2CCCC2)n1
InChIKey: MPONWEUCRQKQQM-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 418.93, ALogP 3.59, HBA 8, HBD 3, PSA 95.43, QED 0.6
Compound (SMILES): CC(=O)Nc1nonc1NC(=O)CSc1ccccn1
InChIKey: UAHGNNSDJVUDCF-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 293.31, ALogP 1.15, HBA 7, HBD 2, PSA 110.01, QED 0.8
Compound (SMILES): CCNC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1
InChIKey: UINKMXMWKAYXAZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 303.84, ALogP 4.22, HBA 3, HBD 2, PSA 36.95, QED 0.89
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)NC(C(=O)N3CCN(c4ccccn4)CC3)c3ccccc3)ccc2N1
InChIKey: MZDXDTBUESWFPP-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit (SINGLE PROTEIN), Homo sapiens
UniProt: O15294
Assay: Inhibition Assay: 384-well plates (Costar #3654) were filled using a liquid handling robot with 20 uL of a mixture of 50 nM of a fluorescein-linked UDP-GlcNAc analog (see Gross et al, 2003), 1-2 uM sOGT, and buffer (20 mM potassium phosphate, pH=7.4 with 500 uM tris(hydroxypropyl)phosphine). The 1249 compound library was serially diluted in DMSO from the 5 mg/ml plates fivefold 3 times, such that 4 different concentrations of compounds were prepared. Compound libraries of the 4 concentrations in duplicated were then transferred to the assay plates using a 100 nL pin array, resulting in a final compound concentration of 25 ug/mL or 70 uM at the highest of the four concentrations, assuming an average compound MW of 350. Using a Perkin Elmer Envision microplate reader, the sample was excited at 480 nm in the vertical plane, and simultaneous emission intensity (535 nm) of the vertical and horizontal polarization planes was measured.
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 505.6, ALogP 2.33, HBA 6, HBD 2, PSA 111.71, QED 0.53
Compound (SMILES): COC1=C(Br)C(=O)c2ncccc2C1=O
InChIKey: VFJSDBUJXJBRRA-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 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 268.07, ALogP 1.71, HBA 4, HBD 0, PSA 56.26, QED 0.78
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1c[nH]c2ccccc12
InChIKey: XQPSWDRJQACIFU-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 using ZK(suc)A substrate after 1 hr by homogeneous fluorescence assay
Measurement: IC50 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 271.3, ALogP 1.08, HBA 3, HBD 3, PSA 73.99, QED 0.41
Compound (SMILES): O=C(NCCN1Cc2ccccc2C1)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: KPGCCIDPBAMQAJ-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 514.45, ALogP 3.67, HBA 4, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): CN(C)C1(CNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CCCCC1
InChIKey: KPZHOYVIVXYJQK-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  266.7 nM (pChEMBL 6.573999881744385)
Descriptors: MW 373.91, ALogP 1.98, HBA 4, HBD 2, PSA 92.5, QED 0.82
Compound (SMILES): COc1cc(C(C)=O)ccc1OCc1cn(CC(=O)c2ccc(O)cc2)nn1
InChIKey: QSVLJWVXHIJESX-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  5851 nM (pChEMBL 5.232999801635742)
Descriptors: MW 381.39, ALogP 2.66, HBA 8, HBD 1, PSA 103.54, QED 0.6
Compound (SMILES): O=C(c1ccccc1)C1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
InChIKey: IWMFDPGHTVHDJI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT1 Inhibition
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 377.51, ALogP 4.67, HBA 5, HBD 0, PSA 46.09, QED 0.62
Compound (SMILES): CC(NC(C)c1ccccc1Cl)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: MKNNWVHPBTUYHG-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 = 3247 nM (pChEMBL 5.489999771118164)
Descriptors: MW 450, ALogP 4.19, HBA 4, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): Cc1ccc(OCc2cn3cc(Cl)ccc3n2)c([N+](=O)[O-])n1
InChIKey: LADMWGHBKXGAAT-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 318.72, ALogP 3.18, HBA 6, HBD 0, PSA 82.56, QED 0.54
Compound (SMILES): COc1cc(OC)c(-c2nc(-c3ccncc3)no2)cc1OC
InChIKey: QFVLKNVMGIZJPZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: S1P1 assay: The method involves contacting the receptor with a suitable concentration of an inventive compound to bring about activation of the receptor. The contacting can take place in vitro, for example in carrying out an assay to determine the S1P receptor activation activity of an inventive compound undergoing experimentation related to a submission for regulatory approval.
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 313.31, ALogP 2.82, HBA 7, HBD 0, PSA 79.5, QED 0.72
Compound (SMILES): Nc1ccccc1C#Cc1ccc2[nH]ccc2c1
InChIKey: HONZUQSNPJYXHA-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 = 14854 nM (pChEMBL 4.829999923706055)
Descriptors: MW 232.29, ALogP 3.15, HBA 1, HBD 2, PSA 41.81, QED 0.45
Compound (SMILES): CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C
InChIKey: OKJNHRXFXKLGLC-YZZKKUAISA-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  842 nM (pChEMBL 6.074999809265137)
Descriptors: MW 579.62, ALogP 4.62, HBA 5, HBD 4, PSA 123.24, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2C(=O)O)cc1
InChIKey: OEPGZWSBBHNYFS-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 = 1361.67 nM (pChEMBL 5.869999885559082)
Descriptors: MW 366.24, ALogP 5.24, HBA 2, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): COc1cc(NC(=O)c2[nH]cnc2C(N)=O)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: GGZVCUKMAATQIX-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_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 10887 nM (pChEMBL 4.960000038146973)
Descriptors: MW 447.37, ALogP 3.04, HBA 5, HBD 4, PSA 139.2, QED 0.46
Compound (SMILES): C#CCN(CCCN(C(=O)CCl)c1ccc([N+](=O)[O-])cc1)C(=O)C(F)(F)F
InChIKey: FHGSPFJRIYSJAA-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: PUBCHEM_BIOASSAY: Late stage assay provider results from the probe development effort to identify inhibitors of GSTO1: Gel-based activity-based protein profiling (ABPP) IC50 Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1515, AID1974, AID2175, AID2176, AID449772, AID449773, AID463081, AID463093, AID463094, AID463098, AID463101, AID463102, AID463110]
Measurement: IC50  23 nM (pChEMBL 7.638000011444092)
Descriptors: MW 405.76, ALogP 2.58, HBA 4, HBD 0, PSA 83.76, QED 0.29
Compound (SMILES): O=C(COc1ccc(F)c(Cl)c1)N[C@@H]1CCCN(Cc2ccccc2)C1
InChIKey: YWMARDODGNQJPF-MRXNPFEDSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 376.86, ALogP 3.64, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O)NCCN1CCOCC1
InChIKey: QUUWGVAZRPBGHS-AIKCQAODSA-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  6620 nM (pChEMBL 5.178999900817871)
Descriptors: MW 685.87, ALogP 4.31, HBA 7, HBD 2, PSA 120.35, QED 0.33
Compound (SMILES): COc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccnc1
InChIKey: SRNUQORMNZLVIH-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 320.41, ALogP 3.19, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): O=C(Nc1cccc2ncccc12)c1ccccc1F
InChIKey: MMUYQXSUHRBWPU-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 = 4037 nM (pChEMBL 5.389999866485596)
Descriptors: MW 266.28, ALogP 3.63, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=C(NCc1ccco1)c1cc(C(=O)C2CC2)c[nH]1
InChIKey: MYGRNVSPDPGELJ-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.28, ALogP 2.13, HBA 3, HBD 2, PSA 75.1, QED 0.81
Compound (SMILES): Cc1cc(-n2sc3ccccc3c2=O)c2ccccc2n1
InChIKey: GIOUOVATOLQRER-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 292.36, ALogP 3.91, HBA 4, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): NC(=O)CSc1nc(-c2ccccc2)nc2ccccc12
InChIKey: XAEZEADAVHOKLK-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 6234 nM (pChEMBL 5.210000038146973)
Descriptors: MW 295.37, ALogP 2.87, HBA 4, HBD 1, PSA 68.87, QED 0.59
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(S)=NCCN(C)C)ccc3n2)CC1
InChIKey: FWOQORGCRAJKQQ-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  24310 nM (pChEMBL 4.613999843597412)
Descriptors: MW 400.6, ALogP 2.94, HBA 5, HBD 2, PSA 47, QED 0.44
Compound (SMILES): Cc1cc(O)nc(-n2nc(C)cc2NC(=O)c2ccc(F)cc2)n1
InChIKey: PFKDFQVBWZKVHO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Wee1 Degradation
Measurement: EC50 > 16580 nM (pChEMBL 4.78000020980835)
Descriptors: MW 327.32, ALogP 2.38, HBA 6, HBD 2, PSA 92.93, QED 0.77
Compound (SMILES): c1cc(-c2cc3cc4c(cc3cn2)OCO4)cs1
InChIKey: IFFTYEAWTGRYMF-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 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 255.3, ALogP 3.69, HBA 4, HBD 0, PSA 31.35, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: ICKKPRWZHMGDPZ-NSCUHMNNSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 288.33, ALogP 1.17, HBA 4, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): CCOC(=O)CCNC(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: LTAAXBLMOJQUQP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 420.43, ALogP 4.22, HBA 7, HBD 2, PSA 119.49, QED 0.43
Compound (SMILES): COc1ccc(N2CCN(CCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1
InChIKey: DUZHTCHWSWFWDM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 474.57, ALogP 1.9, HBA 8, HBD 1, PSA 84.11, QED 0.44
Compound (SMILES): CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCc3ccc(Cl)cc3)cc21
InChIKey: FATDSCCMZORENE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 438.94, ALogP 4.42, HBA 3, HBD 1, PSA 72.47, QED 0.61
Compound (SMILES): COc1ccc(Cn2c(SCC(=O)Nc3ccc(C)c(C)c3)nc3ccsc3c2=O)cc1
InChIKey: OSUQDPHHKLHQAB-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 465.6, ALogP 4.86, HBA 7, HBD 1, PSA 73.22, QED 0.31
Compound (SMILES): CCCNC(=O)Cn1c(=O)/c(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)s/c1=C\C(=O)C(C)(C)C
InChIKey: OUOSMUMRWCABEA-OBUBVWICSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 497.57, ALogP 2.83, HBA 8, HBD 1, PSA 124.45, QED 0.38
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CSc3nnc4c(C)cc5ccccc5n34)n2)cc1
InChIKey: VTIQOPXBRQFVHQ-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 461.57, ALogP 5.05, HBA 8, HBD 1, PSA 81.41, QED 0.36
Compound (SMILES): Cc1nc(O)c([N+](=O)[O-])c(Nc2ccc(Br)cc2Br)n1
InChIKey: YMUORZKXTRCHID-UHFFFAOYSA-N
Target: Citrate synthase, peroxisomal (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P08679
Assay: PUBCHEM_BIOASSAY: Confirmatory Cherry Pick 3 SAR Dose Response Multiplex in TOR pathway GFP-fusion proteins for Saccharomyces cerevisiae, specifically CIT2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1870, AID1908, AID2029, AID2624, AID2744, AID2757]
Measurement: EC50  74140 nM (pChEMBL 4.130000114440918)
Descriptors: MW 404.02, ALogP 3.67, HBA 6, HBD 2, PSA 101.18, QED 0.6
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1N=Cc1ccccc1[N+](=O)[O-]
InChIKey: HKNXEPCUZAGUHS-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 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 298.34, ALogP 4.48, HBA 4, HBD 1, PSA 75.73, QED 0.51
Compound (SMILES): O=C1C=CC(=O)N1c1ccc2ccccc2c1
InChIKey: ISPTVBCAVIHHEF-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 223.23, ALogP 2.27, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)C1CSC(=O)C1)c1ccc2c(c1)OCCO2
InChIKey: CITSSDVQFJTVNH-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID684]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.48, ALogP 1.99, HBA 6, HBD 1, PSA 84.94, QED 0.84
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NCc1ccccc1Cl
InChIKey: CTIGMSAPNDCUJH-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 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 420.85, ALogP 4.62, HBA 5, HBD 1, PSA 81.43, QED 0.46
Compound (SMILES): Cc1ccc(OCC(=O)c2c(O)oc3ccccc3c2=O)cc1C
InChIKey: NWORFBXBNPCXQU-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 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 324.33, ALogP 3.38, HBA 5, HBD 1, PSA 76.74, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1cnc(-c2cccnc2)nc1-c1ccccc1
InChIKey: VBJKNLBTWVPDMS-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 407.88, ALogP 4.69, HBA 5, HBD 0, PSA 72.81, QED 0.49
Compound (SMILES): Cc1ccccc1C1=C/C(=C(\SS/C(C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)=C2\C=C(c3ccccc3C)SS2)C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)SS1
InChIKey: USTZDWIBEMKHEZ-NXRKLTDKSA-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 = 63152 nM (pChEMBL 4.199999809265137)
Descriptors: MW 968.85, ALogP 13.59, HBA 12, HBD 2, PSA 127.2, QED 0.07
Compound (SMILES): CCN(CC)N=Nc1cccc(NC(C)=O)c1
InChIKey: VIYMKBVVZGUMIN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67519 nM (pChEMBL 4.171000003814697)
Descriptors: MW 234.3, ALogP 2.99, HBA 3, HBD 1, PSA 57.06, QED 0.63
Compound (SMILES): O=C1C(=NO)CCc2ccccc21
InChIKey: CMBOOGVJHNRHQC-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  88580 nM (pChEMBL 4.052999973297119)
Descriptors: MW 175.19, ALogP 1.65, HBA 3, HBD 1, PSA 49.66, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(Cl)cc2NC(=O)CC2OC(=O)c3ccccc32)CC1
InChIKey: SQOJLHKDZPZDPL-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 399.88, ALogP 3.33, HBA 5, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): O=C(Nc1nnc2n1CCS2)c1ccccc1
InChIKey: WHLPUDGCKVVGKE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged TNKS2 (unknown origin) expressed in baculovirus infected sf21 cells after 60 mins by LC-MS analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 246.29, ALogP 1.64, HBA 5, HBD 1, PSA 59.81, QED 0.87
Compound (SMILES): Cc1ccc(OCCc2ccc(Cl)cc2Cl)c([N+](=O)[O-])n1
InChIKey: USQCWLFLNYTENO-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): Synthesized compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463118, AID463119, AID463122, AID463123, AID463129, AID463225, AID504400]
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 327.17, ALogP 4.23, HBA 4, HBD 0, PSA 65.26, QED 0.61
Compound (SMILES): CC(C)CC(c1nnnn1C(C)C)N1CCN(c2ccccc2)CC1
InChIKey: MTVVHDQIPCZQRQ-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.49, ALogP 3.16, HBA 6, HBD 0, PSA 50.08, QED 0.81
Compound (SMILES): CCc1cc(=O)oc2c3c(cc(OCC(=O)NCCCC(=O)O)c12)OC(C)(C)CC3
InChIKey: RUNONZQVXQXFGB-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 7161 nM (pChEMBL 5.139999866485596)
Descriptors: MW 417.46, ALogP 2.82, HBA 6, HBD 2, PSA 115.07, QED 0.5
Compound (SMILES): Cc1ccccc1-n1c(N)c(C(=O)N2CCOCC2)sc1=S
InChIKey: WTMMMLVWPKAJBZ-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 335.45, ALogP 2.63, HBA 6, HBD 1, PSA 60.49, QED 0.86
Compound (SMILES): COc1cc(/C=N/NC(=O)CCC(=O)NCc2ccccc2)cc(OC)c1OC
InChIKey: SMRZCBQGBSRNGT-OEAKJJBVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.45, ALogP 2.26, HBA 6, HBD 2, PSA 98.25, QED 0.47
Compound (SMILES): Cc1c(NC(=O)c2ccc(NC(=O)C3CC3)cc2)cccc1C(=O)O
InChIKey: GNLZCRVNRJUDNM-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 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 338.36, ALogP 3.29, HBA 3, HBD 3, PSA 95.5, QED 0.78
Compound (SMILES): COc1ccc(OC)c(/N=c2\ssnc2Cl)c1
InChIKey: DXMBBLQZGMHXSZ-BENRWUELSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.78, ALogP 3.11, HBA 6, HBD 0, PSA 43.71, QED 0.82
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc2c(s1)CCCC2
InChIKey: BAUQELIGAWYSBS-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 406.53, ALogP 2.9, HBA 5, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): COc1cccc(N2[C@@H](CC(=O)O)c3ccc(/C=C/C(=O)O)cc3S2(=O)=O)c1
InChIKey: RAOPIDVNRBRWMO-BVBGJJFLSA-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 = 2883 nM (pChEMBL 5.539999961853027)
Descriptors: MW 403.41, ALogP 2.52, HBA 5, HBD 2, PSA 121.21, QED 0.71
Compound (SMILES): CCc1ccc(Nc2cc(C)nc3ncnn23)cc1
InChIKey: KDWWOCYEHRRCLT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His6-tagged recombinant human dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.31, ALogP 2.74, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CN(C)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: NSHFHKAMHZBLGC-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 270.36, ALogP 3.12, HBA 4, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): CN1CCN(c2oc(-c3ccccc3Cl)nc2S(=O)(=O)c2ccccc2)CC1
InChIKey: JRCDRZBTYIOGJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6R (unknown origin) assessed as inhibitory constant
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 417.92, ALogP 3.58, HBA 6, HBD 0, PSA 66.65, QED 0.65
Compound (SMILES): NC(=O)c1nsc(C(=O)N(Cc2ccco2)C(C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c1N
InChIKey: STVWARKEULRNRM-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  105.3 nM (pChEMBL 6.978000164031982)
Descriptors: MW 523.55, ALogP 2.96, HBA 8, HBD 4, PSA 164.78, QED 0.26
Compound (SMILES): CC[C@@H](C)[C@@H]1CN([C@@H](C)CN2CCC[C@H]2CN2C(N)=NC[C@@H]2Cc2ccccc2)C(=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: ZEXXHGZCQOTQRI-REAZVSRJSA-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 612.69, ALogP 5.6, HBA 5, HBD 2, PSA 75.19, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: GQWCXWWIHJSIII-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64586 nM (pChEMBL 4.190000057220459)
Descriptors: MW 359.81, ALogP 4.49, HBA 4, HBD 1, PSA 75.48, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1
InChIKey: MGSCZTDFMFVTBN-SGQNLQFHSA-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 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 615.77, ALogP 3.27, HBA 7, HBD 2, PSA 133.32, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Br)cc3)C(C(=O)O)=C[C@H]2CC2CCCC2)cc1
InChIKey: GEUSDTXWGRQRGS-OFNKIYASSA-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  36980 nM (pChEMBL 4.432000160217285)
Descriptors: MW 504.45, ALogP 5.46, HBA 3, HBD 1, PSA 74.68, QED 0.57
Compound (SMILES): FC(F)(F)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: MNHYKLARNCUUNN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 432.5, ALogP 5.76, HBA 6, HBD 0, PSA 43.6, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(Cc3ccc(F)cc3)CC(=O)N12
InChIKey: JVVVRLZIQOZMJB-CHRXXPTBSA-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 = 63900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 470.54, ALogP 4.61, HBA 3, HBD 0, PSA 49.85, QED 0.56
Compound (SMILES): CC(CC(=O)c1ccc(F)cc1)N1CCN(c2ccccc2)CC1
InChIKey: IUUAHALRMYQMQD-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 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 326.42, ALogP 3.61, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): Fc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c(F)c1F
InChIKey: XRHYCKXUOOZLNR-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 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 402.4, ALogP 4.69, HBA 6, HBD 0, PSA 56.74, QED 0.35