lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1Cl)c1csc(-c2cccnc2)n1
InChIKey: RQNRKBPJNOGFQG-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 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 315.79, ALogP 4.11, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CC1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1
InChIKey: GGJOUERPEMZCOT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.92, ALogP 5.5, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(F)(F)F)c1)[C@@H]1CN(Cc2ccccc2)C(=O)N1
InChIKey: XIHBZDLDTUBMCD-KKUQBAQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by SEAP reporter gene assay
Measurement: IC50 = 12330 nM (pChEMBL 4.909999847412109)
Descriptors: MW 540.59, ALogP 3.48, HBA 4, HBD 4, PSA 93.7, QED 0.3
Compound (SMILES): COc1cc(F)ccc1O[C@H](c1ccccc1)[C@H]1CNCCO1
InChIKey: XSZZVXRYXJUWCA-QZTJIDSGSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of histamine H1 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 317.36, ALogP 2.94, HBA 4, HBD 1, PSA 39.72, QED 0.92
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2c1
InChIKey: UPOZHEPYKTXDHX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 386.45, ALogP 5.44, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): CCCCOc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ccc12
InChIKey: TWUUAAGXROMAKI-UHFFFAOYSA-N
Target: ADP-ribosylation factor GTPase-activating protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62848
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response screening assay to identify inhibitors of ADP-ribosylation factor GTPase activating protein 1 (ARFGAP1). (Class of assay: confirmatory) 
Measurement: IC50  36844 nM (pChEMBL 4.434000015258789)
Descriptors: MW 408.45, ALogP 3.59, HBA 6, HBD 1, PSA 78.79, QED 0.6
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3cc(F)c(F)cc3F)C(=O)N2)c1
InChIKey: VNUBIZBPCBGZAL-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by SEAP reporter gene assay
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 569.63, ALogP 2.94, HBA 5, HBD 4, PSA 96.94, QED 0.25
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccccc3C(F)(F)F)C(=O)N2)c1
InChIKey: IQKLZHGBNUDGHR-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by SEAP reporter gene assay
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 583.66, ALogP 3.54, HBA 5, HBD 4, PSA 96.94, QED 0.26
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3cc(F)cc(F)c3)C(=O)N2)c1
InChIKey: WUINFQUMQLJWPY-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by SEAP reporter gene assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 551.64, ALogP 2.8, HBA 5, HBD 4, PSA 96.94, QED 0.28
Compound (SMILES): COc1cc(F)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: XSZZVXRYXJUWCA-ROUUACIJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: Ki = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 317.36, ALogP 2.94, HBA 4, HBD 1, PSA 39.72, QED 0.92
Compound (SMILES): COc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: PVISFTMIHRDVDS-ROUUACIJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.82, ALogP 3.46, HBA 4, HBD 1, PSA 39.72, QED 0.91
Compound (SMILES): COc1cc(Cl)ccc1O[C@H](c1ccccc1)[C@H]1CNCCO1
InChIKey: PVISFTMIHRDVDS-QZTJIDSGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 333.82, ALogP 3.46, HBA 4, HBD 1, PSA 39.72, QED 0.91
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(OCC)cc3)ccc12
InChIKey: RXWRDFJTHFVOHG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 438.48, ALogP 3.37, HBA 7, HBD 1, PSA 95.86, QED 0.51
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccc(F)cc3F)C(=O)N2)c1
InChIKey: HJICKJJRWRRYHT-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by SEAP reporter gene assay
Measurement: IC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 551.64, ALogP 2.8, HBA 5, HBD 4, PSA 96.94, QED 0.28
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCCc3ccccc3)ccc12
InChIKey: IEWJWCQXIOXYLB-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.48, ALogP 2.69, HBA 6, HBD 1, PSA 86.63, QED 0.54
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2nc(NC)nc3c2cnn3-c2ccccc2)c1
InChIKey: XTTRZMGIAJVRQG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of p38-gamma
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.45, ALogP 3.27, HBA 7, HBD 3, PSA 96.76, QED 0.49
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccc(F)c(F)c3)C(=O)N2)c1
InChIKey: MDQXGGYWQXEUEB-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by SEAP reporter gene assay
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 551.64, ALogP 2.8, HBA 5, HBD 4, PSA 96.94, QED 0.28
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccc(F)cc3)C(=O)N2)c1
InChIKey: ZPUOCRDDGKPTED-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by SEAP reporter gene assay
Measurement: IC50 = 11630 nM (pChEMBL 4.929999828338623)
Descriptors: MW 533.65, ALogP 2.66, HBA 5, HBD 4, PSA 96.94, QED 0.29
Compound (SMILES): COc1cc(Cl)ccc1OC(c1ccccc1)C1CNCCO1
InChIKey: PVISFTMIHRDVDS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 333.82, ALogP 3.46, HBA 4, HBD 1, PSA 39.72, QED 0.91
Compound (SMILES): O[C@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCCN1
InChIKey: XEEQGYMUWCZPDN-SWLSCSKDSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of human recombinant adenosine receptor A2b
Measurement: Ki = 7072 nM (pChEMBL 5.150000095367432)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccco3)ccc12
InChIKey: PNPSWKNCPDJKQN-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.42, ALogP 2.24, HBA 7, HBD 1, PSA 99.77, QED 0.58
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccccc3)ccc12
InChIKey: AKGMEKVYMYOZBT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.45, ALogP 2.65, HBA 6, HBD 1, PSA 86.63, QED 0.58
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccc(F)cc3)ccc12
InChIKey: BGAAFMPMYBBQHT-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.44, ALogP 2.79, HBA 6, HBD 1, PSA 86.63, QED 0.56
Compound (SMILES): COc1cc(CN2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(N(C)C)c3)NC2=O)cc(OC)c1
InChIKey: KBLFYWPNKJNKAP-OIFRRMEBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by SEAP reporter gene assay
Measurement: IC50 = 36480 nM (pChEMBL 4.440000057220459)
Descriptors: MW 575.71, ALogP 2.54, HBA 7, HBD 4, PSA 115.4, QED 0.23
Compound (SMILES): O=C1N=CC=C2N=C(c3ccc(CN4CCC(c5n[nH]c(-c6ccccn6)n5)CC4)cc3)C(c3ccccc3)=CC12
InChIKey: CCWLNNLUNXJIPP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cell-based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 539.64, ALogP 5.24, HBA 6, HBD 1, PSA 99.49, QED 0.36
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)ccc3o2)cc1
InChIKey: IYCJSGBIJLZWDK-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 383.41, ALogP 4.69, HBA 5, HBD 1, PSA 88.15, QED 0.54
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)ccc12
InChIKey: NFBXJAYFPJYHPU-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.46, ALogP 2.38, HBA 8, HBD 1, PSA 105.09, QED 0.52
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ccc12
InChIKey: KWMBIIQCLUIHDI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.46, ALogP 2.74, HBA 8, HBD 1, PSA 105.09, QED 0.55
Compound (SMILES): Oc1cc(F)cc(F)c1
InChIKey: HJSSBIMVTMYKPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 130.09, ALogP 1.67, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): Oc1cc(F)ccc1F
InChIKey: INXKVYFOWNAVMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain by stopped-flow CO2 hydration assay
Measurement: Ki = 68700 nM (pChEMBL 4.159999847412109)
Descriptors: MW 130.09, ALogP 1.67, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): COc1cccc(CN2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(N(C)C)c3)NC2=O)c1
InChIKey: MCBWJRZWLSXSBN-YTCPBCGMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by SEAP reporter gene assay
Measurement: IC50 = 14220 nM (pChEMBL 4.849999904632568)
Descriptors: MW 545.68, ALogP 2.53, HBA 6, HBD 4, PSA 106.17, QED 0.26
Compound (SMILES): c1ccc(-c2cc3ncccc3nc2-c2ccc(CN3CCC(c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1
InChIKey: JUMLWRBRLDKLFH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cell-based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 523.64, ALogP 6.52, HBA 6, HBD 1, PSA 83.48, QED 0.27
Compound (SMILES): c1ccc(-c2cc3cnccc3nc2-c2ccc(CN3CCC(c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1
InChIKey: XPCKGZDJKQBSHO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cell-based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 523.64, ALogP 6.52, HBA 6, HBD 1, PSA 83.48, QED 0.27
Compound (SMILES): c1ccc(-c2cc3ccncc3nc2-c2ccc(CN3CCC(c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1
InChIKey: UHKBJJRMTMPHQL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cell-based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 523.64, ALogP 6.52, HBA 6, HBD 1, PSA 83.48, QED 0.27
Compound (SMILES): CCOc1cc(Cl)ccc1OC(c1ccccc1)C1CNCCO1
InChIKey: MYIGEQURFWGOFU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 347.84, ALogP 3.85, HBA 4, HBD 1, PSA 39.72, QED 0.86
Compound (SMILES): Cc1ccc(C2=Nc3c(N)ncnc3NCC2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: MDHJZTYSOIXDLA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 455.44, ALogP 4.97, HBA 6, HBD 4, PSA 117.32, QED 0.45
Compound (SMILES): Nc1ncnc2c1N=C(c1cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c1)CCN2
InChIKey: UQCJNMPNMQFILJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 441.42, ALogP 4.66, HBA 6, HBD 4, PSA 117.32, QED 0.47
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1
InChIKey: UUJCXYQAZRYJCU-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 403.39, ALogP 4.73, HBA 6, HBD 1, PSA 107.5, QED 0.37
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: WKMYRABSTSFCBR-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 392.84, ALogP 5.47, HBA 4, HBD 1, PSA 64.36, QED 0.49
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Br)ccc3o2)cc1
InChIKey: CQDVRBBTROIYGZ-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 437.29, ALogP 5.58, HBA 4, HBD 1, PSA 64.36, QED 0.44
Compound (SMILES): c1ccc(-c2cc3cccnc3nc2-c2ccc(CN3CCC(c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1
InChIKey: VNYUGMZLAKLKAX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cell-based assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 523.64, ALogP 6.52, HBA 6, HBD 1, PSA 83.48, QED 0.27
Compound (SMILES): CCOc1c(Cl)cccc1OC(c1ccccc1)C1CNCCO1
InChIKey: FUHOKNRCOVAKDB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 347.84, ALogP 3.85, HBA 4, HBD 1, PSA 39.72, QED 0.86
Compound (SMILES): Nc1ncnc2c1N=C(c1cccc(NC(=O)Nc3ccccc3)c1)CCN2
InChIKey: NTRQSBNWMYCCJY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit
Measurement: IC50 = 3022 nM (pChEMBL 5.519999980926514)
Descriptors: MW 373.42, ALogP 3.64, HBA 6, HBD 4, PSA 117.32, QED 0.56
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc1)CCN2
InChIKey: QONPPIZSNSSCSK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 459.41, ALogP 4.8, HBA 6, HBD 4, PSA 117.32, QED 0.42
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(C3=Nc4c(N)ncnc4NCC3)cc2)c1
InChIKey: DNLUUFFUPPKOJE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 405.44, ALogP 4.09, HBA 6, HBD 4, PSA 117.32, QED 0.52
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc1)CCN2
InChIKey: FVARFCVQRUETKP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 475.86, ALogP 5.31, HBA 6, HBD 4, PSA 117.32, QED 0.41
Compound (SMILES): CC(=O)c1ccc2oc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2c1
InChIKey: INVQEIMCIVIAPD-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 400.43, ALogP 5.02, HBA 5, HBD 1, PSA 81.43, QED 0.46
Compound (SMILES): Cc1ccc(/C(=N\NC(N)=S)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: KQRXZKZSIDZXHU-AFUMVMLFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 405.37, ALogP 4.62, HBA 2, HBD 2, PSA 50.41, QED 0.34
Compound (SMILES): c1ccc(-c2cc3cccnc3nc2-c2ccc(CN3CCC(c4cc(-c5ccccn5)[nH]n4)CC3)cc2)cc1
InChIKey: XNSNKBMHPMOFOQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cell-based assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 522.66, ALogP 7.13, HBA 5, HBD 1, PSA 70.59, QED 0.25
Compound (SMILES): O=c1ccc(-c2cc(C3CCN(Cc4ccc(-c5nc6ncccc6cc5-c5ccccc5)cc4)CC3)n[nH]2)c[nH]1
InChIKey: TXAXABBSLWMLKG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cell-based assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 538.66, ALogP 6.42, HBA 5, HBD 2, PSA 90.56, QED 0.26
Compound (SMILES): O=C(NO)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: MMOUXLMPQFMDRD-JOCHJYFZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: Ki = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 420.49, ALogP 3.39, HBA 4, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3F)cc1)CCN2
InChIKey: HMRCNHLZGISKIM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 459.41, ALogP 4.8, HBA 6, HBD 4, PSA 117.32, QED 0.42
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc1)CCN2
InChIKey: BYQDPWAYLMNNKF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 459.41, ALogP 4.8, HBA 6, HBD 4, PSA 117.32, QED 0.42
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(Cl)c3)cc1)CCN2
InChIKey: ZXQPAYCROYPEFR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 407.87, ALogP 4.29, HBA 6, HBD 4, PSA 117.32, QED 0.52
Compound (SMILES): O=C(CCCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)Nc1cccc2ccccc12
InChIKey: RSPKMGDZBNPGGF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 532.56, ALogP 6.33, HBA 7, HBD 3, PSA 130.48, QED 0.21
Compound (SMILES): c1ccc(-c2cc3cccnc3nc2-c2ccc(CN3CCC(c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1
InChIKey: APOYFUSNBQZHQQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cell-based assay
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 522.66, ALogP 7.13, HBA 5, HBD 1, PSA 70.59, QED 0.25
Compound (SMILES): c1ccc(-c2nc3ccccc3nc2-c2ccc(CN3CCC(c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1
InChIKey: XKMWJYOBKIOXMZ-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3
Measurement: IC50 = 11280 nM (pChEMBL 4.949999809265137)
Descriptors: MW 522.66, ALogP 7.13, HBA 5, HBD 1, PSA 70.59, QED 0.25
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: GSMHULZNHJSXPP-MFOYZWKCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 369.35, ALogP 3.55, HBA 5, HBD 2, PSA 88.76, QED 0.39
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc1)CCN2
InChIKey: GACBELOLIOXYRT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 441.42, ALogP 4.66, HBA 6, HBD 4, PSA 117.32, QED 0.47
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO
InChIKey: FQYBTYFKOHPWQT-VGSWGCGISA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Rhizobium leguminosarum bv. trifolii (strain WSM1325)
UniProt: C6ARS9
Assay: Inhibition of Rhizobium leguminosarum LpxC S214G mutant
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 437.5, ALogP 0.9, HBA 6, HBD 4, PSA 111.13, QED 0.3
Compound (SMILES): Nc1nc(N)c2c(n1)NCCC(c1ccc(NC(=O)Nc3ccccc3)cc1)=N2
InChIKey: DOKLITIJDLLPJM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 388.44, ALogP 3.22, HBA 7, HBD 5, PSA 143.34, QED 0.47
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)CCN2
InChIKey: FQYLJBVSYHZWLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 441.42, ALogP 4.66, HBA 6, HBD 4, PSA 117.32, QED 0.47
Compound (SMILES): CC(=O)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: JWGBOHJGWOPYCL-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of (NADPH oxidase 1) NOX1: Xanthine Oxidase Set 2. (Class of assay: confirmatory) [Related pubchem assays: 434953 (Psychoactive Drug Screening Program secondary screen (NOX1 inhibitors)), 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2819 (Primary screen (NOX1 inhibitors, purchased analogs set 2)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 434997 (Dose response (NOX1 inhibitors, cherry picks 2)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 2808 (Primary screen (NOX1 inhibitors, purchased analogs)), 1796 (Summary AID (NOX1 inhibitors)), 434974 (Psychoactive Drug Screening Program primary screen (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 241.31, ALogP 4.1, HBA 3, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccccc4nc3-c3ccccc3)cc2)CC1
InChIKey: VQNOKAIGVHODDW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against human Protein kinase B, alpha 
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 511.63, ALogP 6.86, HBA 6, HBD 1, PSA 67.07, QED 0.27
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc5[nH]cnc5cc4nc3-c3ccccc3)cc2)CC1
InChIKey: BIWGYFZAEWGBAL-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against Akt3 kinase
Measurement: IC50 > 2200 nM (pChEMBL 5.6579999923706055)
Descriptors: MW 551.65, ALogP 6.32, HBA 6, HBD 2, PSA 95.49, QED 0.26
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc2c1
InChIKey: HBCHTLGWXPVWDF-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 653.83, ALogP 6.52, HBA 7, HBD 2, PSA 99.15, QED 0.17
Compound (SMILES): Nc1nc(N)c2c(n1)NCCC(c1ccc(Cl)cc1)=N2
InChIKey: FYFMYJAVNOJPGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of Pak4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.74, ALogP 2.23, HBA 6, HBD 3, PSA 102.21, QED 0.75
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(Cl)cc1)CCN2
InChIKey: QPRJVVDEDTZBFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of Pak4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.73, ALogP 2.65, HBA 5, HBD 2, PSA 76.19, QED 0.84
Compound (SMILES): Nc1nc(N)c2c(n1)NCCC(c1ccccc1)=N2
InChIKey: ZPTFXYLUWCTNBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of Pak4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.3, ALogP 1.58, HBA 6, HBD 3, PSA 102.21, QED 0.72
Compound (SMILES): Nc1nc(N)c2c(n1)NCCC(c1cccc(Cl)c1)=N2
InChIKey: BXYMXPKMWSCVJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of Pak4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.74, ALogP 2.23, HBA 6, HBD 3, PSA 102.21, QED 0.75
Compound (SMILES): Nc1ncnc2c1N=C(c1cccc(Cl)c1)CCN2
InChIKey: AYMFCWIRJCXDQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of Pak4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.73, ALogP 2.65, HBA 5, HBD 2, PSA 76.19, QED 0.84
Compound (SMILES): Cc1ccc2oc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2c1
InChIKey: CQFNAXQXHFFSFB-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 372.42, ALogP 5.13, HBA 4, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): NC(=S)Nc1ccccc1
InChIKey: FULZLIGZKMKICU-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity using L-tyrosine as substrate by spectrometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 152.22, ALogP 1.34, HBA 1, HBD 2, PSA 38.05, QED 0.6
Compound (SMILES): Cc1cccc(C2=Nc3c(N)ncnc3NCC2)c1
InChIKey: KZTOUMBNPVCTLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of Pak4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.31, ALogP 2.3, HBA 5, HBD 2, PSA 76.19, QED 0.82
Compound (SMILES): Cc1ccc(C2=Nc3c(N)ncnc3NCC2)cc1
InChIKey: ZTBBOGGNXOHIED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of Pak4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.31, ALogP 2.3, HBA 5, HBD 2, PSA 76.19, QED 0.82
Compound (SMILES): Nc1ncnc2c1N=C(c1ccccc1)CCN2
InChIKey: WNTAZUFBXXQBAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of Pak4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.28, ALogP 2, HBA 5, HBD 2, PSA 76.19, QED 0.8
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: GXJABQQUPOEUTA-NVXWUHKLSA-N
Target: Lon protease homolog, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P36776
Assay: Inhibition of LONP1 (unknown origin) using QXL520-YRGITCSGRQK(5-FAM)-NH2 peptide as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 384.25
Compound (SMILES): CC1(Sc2nc3cc(Cl)c(N4CCN(CCO)CC4)cc3[nH]2)CCCCC1
InChIKey: HQLKBNKGADRQPJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphin from human cloned mu opioid receptor expressed in CHO cell membrane
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 409, ALogP 4.15, HBA 5, HBD 2, PSA 55.39, QED 0.78
Compound (SMILES): CCC(C)(CC)Sc1nc2cc(Cl)c(N3CCN(CCO)CC3)cc2[nH]1
InChIKey: WFVCETXISNWHQS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphin from human cloned mu opioid receptor expressed in CHO cell membrane
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 396.99, ALogP 4, HBA 5, HBD 2, PSA 55.39, QED 0.69
Compound (SMILES): CCC(C)(C)Sc1nc2cc(Cl)c(N3CCN(CCO)CC3)cc2[nH]1
InChIKey: BWOXGZOCGJWNKW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphin from human cloned mu opioid receptor expressed in CHO cell membrane
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 382.96, ALogP 3.61, HBA 5, HBD 2, PSA 55.39, QED 0.75
Compound (SMILES): OCCN1CCN(c2cc3[nH]c(SC4CCCCC4)nc3cc2Cl)CC1
InChIKey: ZHZQIRSFWGZCIX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphin from human cloned mu opioid receptor expressed in CHO cell membrane
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 394.97, ALogP 3.76, HBA 5, HBD 2, PSA 55.39, QED 0.81
Compound (SMILES): COc1cc(Cl)ccc1O[C@@H](c1ccc(C)cc1)[C@@H]1CNCCO1
InChIKey: QQHREAWMTUYOBO-OALUTQOASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 347.84, ALogP 3.77, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): CCCCCCc1ccc(Oc2ccc(N)cc2)c(O)c1
InChIKey: ZURCHSRLJXKILX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 285.39, ALogP 4.89, HBA 3, HBD 2, PSA 55.48, QED 0.56
Compound (SMILES): CCCCCCc1ccc(Oc2ccccc2N)c(O)c1
InChIKey: UGZFBZMADDXZRA-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 285.39, ALogP 4.89, HBA 3, HBD 2, PSA 55.48, QED 0.56
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)cc1
InChIKey: QQCKCXUOKWMDNH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 402.45, ALogP 5.14, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): CC(C)(C)Sc1nc2cc(Cl)c(N3CCN(CCO)CC3)cc2[nH]1
InChIKey: NXTWTUDFHBDVOS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphin from human mu opioid receptor expressed in CHO cell membrane
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 368.93, ALogP 3.22, HBA 5, HBD 2, PSA 55.39, QED 0.81
Compound (SMILES): CCC(CC)Sc1nc2cc(Cl)c(N3CCN(CCO)CC3)cc2[nH]1
InChIKey: DSETYSNYVDMLCU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human cloned delta opioid receptor expressed in CHO cell membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.96, ALogP 3.61, HBA 5, HBD 2, PSA 55.39, QED 0.72
Compound (SMILES): CC(C)Sc1nc2cc(Cl)c(N3CCN(CCO)CC3)cc2[nH]1
InChIKey: SREDJGDTFRKPKG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human cloned kappa opioid receptor expressed in CHO cell membrane
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 354.91, ALogP 2.83, HBA 5, HBD 2, PSA 55.39, QED 0.81
Compound (SMILES): COc1cc(Cl)ccc1O[C@@H](c1cccc(F)c1)[C@@H]1CNCCO1
InChIKey: SGXWOKUJCWMPJE-ROUUACIJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 351.81, ALogP 3.6, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): COc1ccc(O[C@@H](c2ccccc2)[C@@H]2CNCCO2)c(Cl)c1
InChIKey: ZCLPMZOFUORDSQ-ROUUACIJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 333.82, ALogP 3.46, HBA 4, HBD 1, PSA 39.72, QED 0.91
Compound (SMILES): CCCCCCc1ccc(Oc2ccccc2[N+](=O)[O-])c(O)c1
InChIKey: ASCHWJRXPZBPHV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 315.37, ALogP 5.22, HBA 4, HBD 1, PSA 72.6, QED 0.41
Compound (SMILES): CCCCCCc1ccc(Oc2cccc([N+](=O)[O-])c2)c(O)c1
InChIKey: ZPFZCOJDEYCPSH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 315.37, ALogP 5.22, HBA 4, HBD 1, PSA 72.6, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnc2c1cnn2-c1ccccc1
InChIKey: VMOVZKURWYNTLN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.43, ALogP 4.11, HBA 8, HBD 2, PSA 110.76, QED 0.45
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CN(Cc3ccccc3)C(=O)N2)c1
InChIKey: PJNQEXSGZMHMGP-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by SEAP reporter gene assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 551.64, ALogP 2.8, HBA 5, HBD 4, PSA 96.94, QED 0.28
Compound (SMILES): CC(C)(C)c1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CN(Cc3cc(F)cc(F)c3)C(=O)N2)c1
InChIKey: AJVQSIIGUPEAOP-YTCPBCGMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by SEAP reporter gene assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 600.66, ALogP 4.31, HBA 4, HBD 4, PSA 93.7, QED 0.25
Compound (SMILES): CC(C)(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3cc(F)cc(F)c3)C(=O)N2)c1
InChIKey: DNLDGHIHLKXPEZ-YTCPBCGMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by SEAP reporter gene assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 564.68, ALogP 4.03, HBA 4, HBD 4, PSA 93.7, QED 0.28
Compound (SMILES): c1ccc([C@@H](Oc2cccc3c2OCC3)[C@H]2CNCCO2)cc1
InChIKey: JTCQOAITNDJYSA-IEBWSBKVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: Ki = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 311.38, ALogP 2.73, HBA 4, HBD 1, PSA 39.72, QED 0.94
Compound (SMILES): Clc1cccc(O[C@@H](c2ccccc2)[C@@H]2CNCCO2)c1Cl
InChIKey: PPEMPAPSRLGSIO-RDJZCZTQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 338.23, ALogP 4.1, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): Fc1cccc(O[C@H](c2ccccc2)[C@H]2CNCCO2)c1F
InChIKey: IJMPFBJUROFOGZ-NVXWUHKLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 305.32, ALogP 3.07, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CCCCCCc1ccc(Oc2ccccn2)c(O)c1
InChIKey: GGLAALKBNDMDTG-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 87096.36 nM (pChEMBL 4.059999942779541)
Descriptors: MW 271.36, ALogP 4.7, HBA 3, HBD 1, PSA 42.35, QED 0.74
Compound (SMILES): Cc1cc(F)ccc1O[C@H](c1ccccc1)[C@H]1CNCCO1
InChIKey: CPNTXNSOEZESIH-QZTJIDSGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 301.36, ALogP 3.24, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): Fc1cccc(O[C@@H](c2ccccc2)[C@@H]2CNCCO2)c1F
InChIKey: IJMPFBJUROFOGZ-RDJZCZTQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 305.32, ALogP 3.07, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3cc(F)cc(F)c3)C(=O)N2)c1
InChIKey: DIVOTBMEMUKMAL-YTCPBCGMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by SEAP reporter gene assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 550.65, ALogP 3.86, HBA 4, HBD 4, PSA 93.7, QED 0.28
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC(F)(F)F)c1)[C@@H]1CN(Cc2ccccc2)C(=O)N1
InChIKey: ALDJXOMRVJRQQK-KKUQBAQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by SEAP reporter gene assay
Measurement: IC50 = 21070 nM (pChEMBL 4.679999828338623)
Descriptors: MW 556.59, ALogP 3.36, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2 by radioactive flashplate assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): Fc1ccc(O[C@@H](c2ccccc2)[C@@H]2CNCCO2)c(Cl)c1
InChIKey: ZHYJMAJSBAQRIU-IRXDYDNUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 321.78, ALogP 3.59, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1ccc(O[C@H](c2ccccc2)[C@H]2CNCCO2)c(Cl)c1
InChIKey: ZHYJMAJSBAQRIU-IAGOWNOFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 321.78, ALogP 3.59, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Cc1cc(F)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: CPNTXNSOEZESIH-ROUUACIJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 301.36, ALogP 3.24, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): NC(c1ccc(Cl)cc1)C1CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: CUQIEUIMKDNKMI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human U87MG cells by ELISA
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 341.85, ALogP 3.53, HBA 4, HBD 2, PSA 70.83, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: RSZXSEGUKBAUIU-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 212.25, ALogP 2.64, HBA 2, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N3CCN(C)CC3)c3ccccc3n2)cc1
InChIKey: SBIHYFXAQCCJKP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by Easy lite assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 375.47, ALogP 3.69, HBA 4, HBD 0, PSA 45.67, QED 0.7
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)c3ccccc3n2)cc1
InChIKey: XZLOCXAETCREOE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.53, ALogP 4.66, HBA 5, HBD 0, PSA 58.56, QED 0.45
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)cc1
InChIKey: BESCHBVTVJFEFE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by Easy lite assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 409.49, ALogP 3.96, HBA 5, HBD 0, PSA 62.22, QED 0.51
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4sccc4C)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: CMHQDWHZIUMRGC-VZVWNTEVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 481.92, ALogP 0.36, HBA 11, HBD 5, PSA 163.52, QED 0.25
Compound (SMILES): O=C(COc1ccc(Nc2nc(OCCc3c[nH]c4cc(Br)ccc34)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)Nc1ccccc1
InChIKey: AYTIQMDUSGIKIT-FTBITJBVSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of adenylate cyclase
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 730.58, ALogP 4.06, HBA 12, HBD 6, PSA 188.9, QED 0.11
Compound (SMILES): O=C(O)CN1C(=O)[C@@]2(CC(=O)N(Cc3cc(Cl)ccc3F)C2=O)c2cc(Cl)ccc21
InChIKey: IXKFWNVFUXXEFY-HXUWFJFHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2J6
Assay: Displacement of [3H]PGD2 from mouse CRTH2 receptor expressed in HEK293 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.24, ALogP 2.76, HBA 4, HBD 1, PSA 94.99, QED 0.57