lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(N=Nc2cccc(Cl)c2)cc1/C=N/c1ccc(N2CCOCC2)cc1
InChIKey: UAGOWLXKRNEDAM-OBSYWNEWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.9, ALogP 6.05, HBA 6, HBD 1, PSA 69.78, QED 0.4
Compound (SMILES): O=C1Nc2cc(C(=O)NCCCN3CCCC3)ccc2S/C1=C/c1cccc(Cl)c1
InChIKey: DFDIBHUZIHUSAX-KGENOOAVSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 441.98, ALogP 4.64, HBA 4, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(C)=O)CC2)cc1
InChIKey: XXOXFAXJMXWHSL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 427.53, ALogP 2.31, HBA 5, HBD 0, PSA 78, QED 0.7
Compound (SMILES): COc1ccc2c(c1)cc(C)c1nnc(SCC(=O)Nc3nc(C)cs3)n12
InChIKey: YBAMKQFFVRKROL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 399.5, ALogP 3.7, HBA 8, HBD 1, PSA 81.41, QED 0.52
Compound (SMILES): N=c1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: PXRYIQIOPUQBLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 414.47, ALogP 2.57, HBA 7, HBD 2, PSA 105.14, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)Cn2sc3ccccc3c2=O)cc1
InChIKey: PDBRKKNXTWJBKP-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 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 298.37, ALogP 3.01, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): COc1ccc(CC2(CO)CCN(Cc3nccn3-c3cccc(C)c3)CC2)cc1
InChIKey: GQHPZYKPOWXUCW-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2497, AID2498, AID2500, AID449737, AID488822, AID488842]
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.54, ALogP 4.01, HBA 5, HBD 1, PSA 50.52, QED 0.65
Compound (SMILES): CC(=O)[O-].Cc1c2cc[n+](CCN3CCCCC3)cc2c(C)c2c1[nH]c1ccc(O)cc12
InChIKey: KCZFREYKTLNWQR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.51, ALogP 4.57, HBA 2, HBD 2, PSA 43.14, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: LSWCOOVGYNLMFY-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: Inhibition of human purified PMM2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 283.4, ALogP 4.35, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): COc1ccc(-c2sc3ccccc3c2-c2ccc(OCCN(C)C)cc2)cc1
InChIKey: IHDTVQWTNDELLP-UHFFFAOYSA-N
Target: Multidrug resistance protein CDR2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P78595
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr2 with Cherry Pick2 compound set. (Class of assay: confirmatory) 
Measurement: EC50  57090 nM (pChEMBL 4.243000030517578)
Descriptors: MW 403.55, ALogP 6.18, HBA 4, HBD 0, PSA 21.7, QED 0.37
Compound (SMILES): FCc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Cl)n1
InChIKey: FHPOTBQOUBMMCI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 3 (S1P3) counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463107, AID463225, AID504400]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.6, ALogP 4.97, HBA 3, HBD 0, PSA 31.35, QED 0.54
Compound (SMILES): FC(F)(F)c1cc(CCN2CCNC[C@@H]2Cc2ccccc2)cc(C(F)(F)F)c1
InChIKey: BTXVDTFVASAZJF-IBGZPJMESA-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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 12313 nM (pChEMBL 4.909999847412109)
Descriptors: MW 416.41, ALogP 4.78, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): CC(=NNc1nc2ccccc2o1)c1ncccn1
InChIKey: FTVKANYOVYWVHC-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 = 1329 nM (pChEMBL 5.880000114440918)
Descriptors: MW 253.26, ALogP 2.45, HBA 6, HBD 1, PSA 76.2, QED 0.57
Compound (SMILES): CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ITFBYYCNYVFPKD-FMIDTUQUSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  20750 nM (pChEMBL 4.683000087738037)
Descriptors: MW 541.74, ALogP 6.74, HBA 6, HBD 0, PSA 92.82, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: YICDSLBAVQXFOF-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of human purified phosphomannose isomerase
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 299.35, ALogP 3.23, HBA 5, HBD 0, PSA 48.3, QED 0.7
Compound (SMILES): O=[N+]([O-])c1cccc(SSc2cccc([N+](=O)[O-])c2)c1
InChIKey: ODOFDWDUSSFUMN-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 308.34, ALogP 4.3, HBA 6, HBD 0, PSA 86.28, QED 0.46
Compound (SMILES): N=c1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: LEABGADKSLIYJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 427.51, ALogP 3.22, HBA 6, HBD 2, PSA 92.25, QED 0.48
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1C
InChIKey: ZRCKEEUPFRUPHS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 514.56, ALogP 1.23, HBA 10, HBD 1, PSA 150.77, QED 0.35
Compound (SMILES): O=C1C=C(c2c(O)ccc3ccccc23)c2ccccc2C1=O
InChIKey: CEFYNLRCBQRIBG-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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 300.31, ALogP 3.74, HBA 3, HBD 1, PSA 54.37, QED 0.7
Compound (SMILES): CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OCC(=O)OC
InChIKey: PIEFYIFNORKLLX-ODLFYWEKSA-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 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 518.98, ALogP 4.27, HBA 8, HBD 1, PSA 111.24, QED 0.39
Compound (SMILES): CN(C)c1ccc(C=c2c3ccccc3n3c2c2c([n+]3C)CCCC2)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: DOARKRWMRODJNP-UHFFFAOYSA-M
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 1314 nM (pChEMBL 5.880000114440918)
Descriptors: MW 356.49, ALogP 3.41, HBA 2, HBD 0, PSA 11.53, QED 0.5
Compound (SMILES): O=C(COc1c(Cl)cccc1Cl)Oc1ccc([N+](=O)[O-])cc1
InChIKey: YGVZCUGTPCFIJD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 342.13, ALogP 3.89, HBA 5, HBD 0, PSA 78.67, QED 0.36
Compound (SMILES): COc1cc(OC)cc(C(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)c1
InChIKey: UMBZFVVVNVWMLL-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  12400 nM (pChEMBL 4.9070000648498535)
Descriptors: MW 382.38, ALogP 1.03, HBA 7, HBD 2, PSA 111.55, QED 0.65
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)cc2c1
InChIKey: XGJMAWVIBBKKOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.63, ALogP 5.07, HBA 6, HBD 1, PSA 79.7, QED 0.59
Compound (SMILES): COc1ccccc1CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1
InChIKey: VRNITISCWSZZDN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 75800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 432.57, ALogP 4.69, HBA 5, HBD 1, PSA 59.39, QED 0.53
Compound (SMILES): CC(=NNC(=S)N1CC2CCC(CC2)C1)c1cccc(C)n1
InChIKey: VJEYGFIUNKNUPI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 316.47, ALogP 3.11, HBA 3, HBD 1, PSA 40.52, QED 0.52
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Cl)c1OCC(=O)O
InChIKey: QEJDXMKUINUCKR-MFOYZWKCSA-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 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 490.92, ALogP 3.8, HBA 7, HBD 2, PSA 122.24, QED 0.54
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CC3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: KTYYVXHOAFGXSL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 370.52, ALogP 3.18, HBA 5, HBD 0, PSA 49.33, QED 0.81
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-PMFHANACSA-N
Target: Serine/threonine-protein kinase Nek7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX7
Assay: Binding constant for full-length NEK7
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): Oc1ccc(N=Nc2cccc(Cl)c2)cc1/C=N/c1ccc(N2CCOCC2)cc1
InChIKey: UAGOWLXKRNEDAM-OBSYWNEWSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 420.9, ALogP 6.05, HBA 6, HBD 1, PSA 69.78, QED 0.4
Compound (SMILES): COc1ccc2c(c1)cc(C)c1nnc(SCC(=O)Nc3nc(C)cs3)n12
InChIKey: YBAMKQFFVRKROL-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 399.5, ALogP 3.7, HBA 8, HBD 1, PSA 81.41, QED 0.52
Compound (SMILES): N=c1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: PXRYIQIOPUQBLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 414.47, ALogP 2.57, HBA 7, HBD 2, PSA 105.14, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)Cn2sc3ccccc3c2=O)cc1
InChIKey: PDBRKKNXTWJBKP-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 298.37, ALogP 3.01, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): COc1ccc(CC2(CO)CCN(Cc3nccn3-c3cccc(C)c3)CC2)cc1
InChIKey: GQHPZYKPOWXUCW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2492, AID488822]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 405.54, ALogP 4.01, HBA 5, HBD 1, PSA 50.52, QED 0.65
Compound (SMILES): FCc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Cl)n1
InChIKey: FHPOTBQOUBMMCI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 350.6, ALogP 4.97, HBA 3, HBD 0, PSA 31.35, QED 0.54
Compound (SMILES): CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ITFBYYCNYVFPKD-FMIDTUQUSA-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  2850 nM (pChEMBL 5.545000076293945)
Descriptors: MW 541.74, ALogP 6.74, HBA 6, HBD 0, PSA 92.82, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: YICDSLBAVQXFOF-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: Inhibition of human purified PMM2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.35, ALogP 3.23, HBA 5, HBD 0, PSA 48.3, QED 0.7
Compound (SMILES): O=[N+]([O-])c1cccc(SSc2cccc([N+](=O)[O-])c2)c1
InChIKey: ODOFDWDUSSFUMN-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 = 4625 nM (pChEMBL 5.329999923706055)
Descriptors: MW 308.34, ALogP 4.3, HBA 6, HBD 0, PSA 86.28, QED 0.46
Compound (SMILES): N=c1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: LEABGADKSLIYJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 427.51, ALogP 3.22, HBA 6, HBD 2, PSA 92.25, QED 0.48
Compound (SMILES): O=C1C=C(c2c(O)ccc3ccccc23)c2ccccc2C1=O
InChIKey: CEFYNLRCBQRIBG-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  5910 nM (pChEMBL 5.228000164031982)
Descriptors: MW 300.31, ALogP 3.74, HBA 3, HBD 1, PSA 54.37, QED 0.7
Compound (SMILES): CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OCC(=O)OC
InChIKey: PIEFYIFNORKLLX-ODLFYWEKSA-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 = 9660 nM (pChEMBL 5.010000228881836)
Descriptors: MW 518.98, ALogP 4.27, HBA 8, HBD 1, PSA 111.24, QED 0.39
Compound (SMILES): CN(C)c1ccc(C=c2c3ccccc3n3c2c2c([n+]3C)CCCC2)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: DOARKRWMRODJNP-UHFFFAOYSA-M
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: PubChem BioAssay. Dose Response confirmation of uHTS hits for a small molecule inhibitors of MT1-MMP activation in a fluorescence assay set 1. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 356.49, ALogP 3.41, HBA 2, HBD 0, PSA 11.53, QED 0.5
Compound (SMILES): O=C(COc1c(Cl)cccc1Cl)Oc1ccc([N+](=O)[O-])cc1
InChIKey: YGVZCUGTPCFIJD-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 342.13, ALogP 3.89, HBA 5, HBD 0, PSA 78.67, QED 0.36
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)cc2c1
InChIKey: XGJMAWVIBBKKOB-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 460.63, ALogP 5.07, HBA 6, HBD 1, PSA 79.7, QED 0.59
Compound (SMILES): CC(=NNC(=S)N1CC2CCC(CC2)C1)c1cccc(C)n1
InChIKey: VJEYGFIUNKNUPI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 316.47, ALogP 3.11, HBA 3, HBD 1, PSA 40.52, QED 0.52
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Cl)c1OCC(=O)O
InChIKey: QEJDXMKUINUCKR-MFOYZWKCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 490.92, ALogP 3.8, HBA 7, HBD 2, PSA 122.24, QED 0.54
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CC3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: KTYYVXHOAFGXSL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 370.52, ALogP 3.18, HBA 5, HBD 0, PSA 49.33, QED 0.81
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-PMFHANACSA-N
Target: Serine/threonine-protein kinase NLK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE8
Assay: Binding constant for full-length NLK
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): COc1ccc2c(c1)cc(C)c1nnc(SCC(=O)Nc3nc(C)cs3)n12
InChIKey: YBAMKQFFVRKROL-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 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 399.5, ALogP 3.7, HBA 8, HBD 1, PSA 81.41, QED 0.52
Compound (SMILES): N=c1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: PXRYIQIOPUQBLS-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.47, ALogP 2.57, HBA 7, HBD 2, PSA 105.14, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)Cn2sc3ccccc3c2=O)cc1
InChIKey: PDBRKKNXTWJBKP-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  17668 nM (pChEMBL 4.752999782562256)
Descriptors: MW 298.37, ALogP 3.01, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): COc1ccc(CC2(CO)CCN(Cc3nccn3-c3cccc(C)c3)CC2)cc1
InChIKey: GQHPZYKPOWXUCW-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2478, AID488842]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 405.54, ALogP 4.01, HBA 5, HBD 1, PSA 50.52, QED 0.65
Compound (SMILES): CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ITFBYYCNYVFPKD-FMIDTUQUSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1770 nM (pChEMBL 5.751999855041504)
Descriptors: MW 541.74, ALogP 6.74, HBA 6, HBD 0, PSA 92.82, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: YICDSLBAVQXFOF-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of recombinant human KAT2B catalytic domain using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 299.35, ALogP 3.23, HBA 5, HBD 0, PSA 48.3, QED 0.7
Compound (SMILES): O=[N+]([O-])c1cccc(SSc2cccc([N+](=O)[O-])c2)c1
InChIKey: ODOFDWDUSSFUMN-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  53920 nM (pChEMBL 4.26800012588501)
Descriptors: MW 308.34, ALogP 4.3, HBA 6, HBD 0, PSA 86.28, QED 0.46
Compound (SMILES): N=c1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: LEABGADKSLIYJL-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 427.51, ALogP 3.22, HBA 6, HBD 2, PSA 92.25, QED 0.48
Compound (SMILES): O=C1C=C(c2c(O)ccc3ccccc23)c2ccccc2C1=O
InChIKey: CEFYNLRCBQRIBG-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 300.31, ALogP 3.74, HBA 3, HBD 1, PSA 54.37, QED 0.7
Compound (SMILES): CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OCC(=O)OC
InChIKey: PIEFYIFNORKLLX-ODLFYWEKSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.98, ALogP 4.27, HBA 8, HBD 1, PSA 111.24, QED 0.39
Compound (SMILES): O=C(COc1c(Cl)cccc1Cl)Oc1ccc([N+](=O)[O-])cc1
InChIKey: YGVZCUGTPCFIJD-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 342.13, ALogP 3.89, HBA 5, HBD 0, PSA 78.67, QED 0.36
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)cc2c1
InChIKey: XGJMAWVIBBKKOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID449726, AID488869]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.63, ALogP 5.07, HBA 6, HBD 1, PSA 79.7, QED 0.59
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Cl)c1OCC(=O)O
InChIKey: QEJDXMKUINUCKR-MFOYZWKCSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 490.92, ALogP 3.8, HBA 7, HBD 2, PSA 122.24, QED 0.54
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CC3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: KTYYVXHOAFGXSL-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 370.52, ALogP 3.18, HBA 5, HBD 0, PSA 49.33, QED 0.81
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-PMFHANACSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding constant for full-length p38-alpha
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: YICDSLBAVQXFOF-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of recombinant human KAT2A using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 299.35, ALogP 3.23, HBA 5, HBD 0, PSA 48.3, QED 0.7
Compound (SMILES): O=[N+]([O-])c1cccc(SSc2cccc([N+](=O)[O-])c2)c1
InChIKey: ODOFDWDUSSFUMN-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  1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 308.34, ALogP 4.3, HBA 6, HBD 0, PSA 86.28, QED 0.46
Compound (SMILES): O=C1C=C(c2c(O)ccc3ccccc23)c2ccccc2C1=O
InChIKey: CEFYNLRCBQRIBG-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule activators of the MazEF TA System via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 300.31, ALogP 3.74, HBA 3, HBD 1, PSA 54.37, QED 0.7
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)cc2c1
InChIKey: XGJMAWVIBBKKOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using ARLIED-NEpYTAREG substrate
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 460.63, ALogP 5.07, HBA 6, HBD 1, PSA 79.7, QED 0.59
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-PMFHANACSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Binding constant for full-length p38-beta
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: YICDSLBAVQXFOF-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human p300 using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 299.35, ALogP 3.23, HBA 5, HBD 0, PSA 48.3, QED 0.7
Compound (SMILES): O=[N+]([O-])c1cccc(SSc2cccc([N+](=O)[O-])c2)c1
InChIKey: ODOFDWDUSSFUMN-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 - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  3730 nM (pChEMBL 5.427999973297119)
Descriptors: MW 308.34, ALogP 4.3, HBA 6, HBD 0, PSA 86.28, QED 0.46
Compound (SMILES): O=C1C=C(c2c(O)ccc3ccccc23)c2ccccc2C1=O
InChIKey: CEFYNLRCBQRIBG-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) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 300.31, ALogP 3.74, HBA 3, HBD 1, PSA 54.37, QED 0.7
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)cc2c1
InChIKey: XGJMAWVIBBKKOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 460.63, ALogP 5.07, HBA 6, HBD 1, PSA 79.7, QED 0.59
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-PMFHANACSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Binding constant for GCN2(Kin.Dom.2,S808G) kinase domain
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: YICDSLBAVQXFOF-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 299.35, ALogP 3.23, HBA 5, HBD 0, PSA 48.3, QED 0.7
Compound (SMILES): O=C1C=C(c2c(O)ccc3ccccc23)c2ccccc2C1=O
InChIKey: CEFYNLRCBQRIBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92410 nM (pChEMBL 4.033999919891357)
Descriptors: MW 300.31, ALogP 3.74, HBA 3, HBD 1, PSA 54.37, QED 0.7
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)cc2c1
InChIKey: XGJMAWVIBBKKOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: Inhibition of PTP-PEST expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460.63, ALogP 5.07, HBA 6, HBD 1, PSA 79.7, QED 0.59
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-PMFHANACSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Binding constant for HCK kinase domain
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: YICDSLBAVQXFOF-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: Inhibition of PMM2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.35, ALogP 3.23, HBA 5, HBD 0, PSA 48.3, QED 0.7
Compound (SMILES): O=C1C=C(c2c(O)ccc3ccccc23)c2ccccc2C1=O
InChIKey: CEFYNLRCBQRIBG-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 300.31, ALogP 3.74, HBA 3, HBD 1, PSA 54.37, QED 0.7
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)cc2c1
InChIKey: XGJMAWVIBBKKOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.63, ALogP 5.07, HBA 6, HBD 1, PSA 79.7, QED 0.59
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-PMFHANACSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Binding constant for IGF1R kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: YICDSLBAVQXFOF-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of phosphomannose isomerase (unknown origin)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 299.35, ALogP 3.23, HBA 5, HBD 0, PSA 48.3, QED 0.7
Compound (SMILES): O=C1C=C(c2c(O)ccc3ccccc23)c2ccccc2C1=O
InChIKey: CEFYNLRCBQRIBG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92410 nM (pChEMBL 4.033999919891357)
Descriptors: MW 300.31, ALogP 3.74, HBA 3, HBD 1, PSA 54.37, QED 0.7
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)cc2c1
InChIKey: XGJMAWVIBBKKOB-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of LMPTP-A expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 460.63, ALogP 5.07, HBA 6, HBD 1, PSA 79.7, QED 0.59
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-PMFHANACSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Binding constant for INSR kinase domain
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): O=C1C=C(c2c(O)ccc3ccccc23)c2ccccc2C1=O
InChIKey: CEFYNLRCBQRIBG-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 > 3325 nM (pChEMBL 5.478000164031982)
Descriptors: MW 300.31, ALogP 3.74, HBA 3, HBD 1, PSA 54.37, QED 0.7
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)cc2c1
InChIKey: XGJMAWVIBBKKOB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 460.63, ALogP 5.07, HBA 6, HBD 1, PSA 79.7, QED 0.59
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-PMFHANACSA-N
Target: Insulin receptor-related protein (SINGLE PROTEIN), Homo sapiens
UniProt: P14616
Assay: Binding constant for INSRR kinase domain
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): O=C1C=C(c2c(O)ccc3ccccc23)c2ccccc2C1=O
InChIKey: CEFYNLRCBQRIBG-UHFFFAOYSA-N
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: PubChem BioAssay. A TR-FRET Counter Screen assay to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.31, ALogP 3.74, HBA 3, HBD 1, PSA 54.37, QED 0.7
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)cc2c1
InChIKey: XGJMAWVIBBKKOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Noncompetitive inhibition of LYP expressed in Escherichia coli BL21 using increasing levels of ARLIED-NEpYTAREG substrate
Measurement: Ki = 38060 nM (pChEMBL 4.420000076293945)
Descriptors: MW 460.63, ALogP 5.07, HBA 6, HBD 1, PSA 79.7, QED 0.59
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-PMFHANACSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(H396P) kinase domain
Measurement: Kd = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)cc2c1
InChIKey: XGJMAWVIBBKKOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using increasing levels of ARLIED-NEpYTAREG substrate
Measurement: Ki = 12480 nM (pChEMBL 4.900000095367432)
Descriptors: MW 460.63, ALogP 5.07, HBA 6, HBD 1, PSA 79.7, QED 0.59
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-PMFHANACSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(M351T) kinase domain
Measurement: Kd = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-PMFHANACSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(Q252H) kinase domain
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-PMFHANACSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(T315I) kinase domain
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-PMFHANACSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(Y253F) kinase domain
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-PMFHANACSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Binding constant for ABL2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-PMFHANACSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(E255K) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51