lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccccc3)c2n1
InChIKey: HOIUTDBGOMHLBQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of human recombinant adenosine receptor A2b
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 334.34, ALogP 2.43, HBA 7, HBD 2, PSA 111.86, QED 0.59
Compound (SMILES): CN(C)c1nc(-c2nccs2)c2sccc2n1
InChIKey: IWTXHGKRHJCTKE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at human adenosine A3 receptor
Measurement: Ki = 1759 nM (pChEMBL 5.75)
Descriptors: MW 262.36, ALogP 2.88, HBA 6, HBD 0, PSA 41.91, QED 0.71
Compound (SMILES): CCCCCCCC(=O)N[C@H]1CCOC1=O
InChIKey: JKEJEOJPJVRHMQ-JTQLQIEISA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity at Pseudomonas aeruginosa LasR expressed in Escherichia coli DH5alpha assessed as inhibition of protein interaction with OdDHL after 1.5 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 227.3, ALogP 1.78, HBA 3, HBD 1, PSA 55.4, QED 0.53
Compound (SMILES): Cc1oncc1-c1cccc2c1CCC2c1ncc[nH]1
InChIKey: XSJUZZWXFYDPDG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human cloned adrenergic alpha-2A receptor expressed in CHOK1 cells by beta-lactamase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.32, ALogP 3.45, HBA 3, HBD 1, PSA 54.71, QED 0.77
Compound (SMILES): CCNC(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1
InChIKey: CRPSLFMUGWFWGH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 456.59, ALogP 4.65, HBA 4, HBD 3, PSA 87.46, QED 0.45
Compound (SMILES): CNC(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1
InChIKey: PPIFUYCFGJGTGQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 442.56, ALogP 4.26, HBA 4, HBD 3, PSA 87.46, QED 0.5
Compound (SMILES): c1cc(-c2nccs2)c2c(c1)C(c1ncc[nH]1)CC2
InChIKey: CDJSNQBVAYXVIN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human cloned adrenergic alpha-2A receptor expressed in CHOK1 cells by beta-lactamase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.36, ALogP 3.61, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): c1ccc(-c2cccc3c2CCC3c2ncc[nH]2)nc1
InChIKey: WOAORDZNFUQOSX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human cloned adrenergic alpha-2A receptor expressed in CHOK1 cells by beta-lactamase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.33, ALogP 3.55, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): c1cncc(-c2cccc3c2CCC3c2ncc[nH]2)c1
InChIKey: DYDXENMSZODUFG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human cloned adrenergic alpha-2A receptor expressed in CHOK1 cells by beta-lactamase reporter gene assay
Measurement: EC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 261.33, ALogP 3.55, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): c1cc(-c2ncco2)c2c(c1)C(c1ncc[nH]1)CC2
InChIKey: MWTDIAXAEKTMKO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human cloned adrenergic alpha-2A receptor expressed in CHOK1 cells by beta-lactamase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.29, ALogP 3.14, HBA 3, HBD 1, PSA 54.71, QED 0.76
Compound (SMILES): Cn1ccc(-c2cccc3c2CCC3c2ncc[nH]2)n1
InChIKey: RDVMPVYUEVZOKC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human cloned adrenergic alpha-2A receptor expressed in CHOK1 cells by beta-lactamase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 2.89, HBA 3, HBD 1, PSA 46.5, QED 0.77
Compound (SMILES): CCc1nc(-c2nccs2)c2sccc2n1
InChIKey: YNBYJWXOQPYWEM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at human adenosine A3 receptor
Measurement: Ki = 1813 nM (pChEMBL 5.739999771118164)
Descriptors: MW 247.35, ALogP 3.38, HBA 5, HBD 0, PSA 38.67, QED 0.7
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C2CCN(Cc3ccc(C(=O)NC4CC4)cc3)CC2)cc1
InChIKey: QBZHGWVJIIGZNU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 468.6, ALogP 4.79, HBA 4, HBD 3, PSA 87.46, QED 0.44
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C2CCN(CCC(=O)Nc3ccccc3F)CC2)cc1
InChIKey: BMMXYTGQGZIMDY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.55, ALogP 4.87, HBA 4, HBD 3, PSA 87.46, QED 0.44
Compound (SMILES): CN(C)C(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1
InChIKey: RKDSFEZOQXKQOR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 456.59, ALogP 4.6, HBA 4, HBD 2, PSA 78.67, QED 0.53
Compound (SMILES): Cn1nccc1-c1cccc2c1CCC2c1ncc[nH]1
InChIKey: FYRLXCDBIMGTKV-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human cloned adrenergic alpha-2A receptor expressed in CHOK1 cells by beta-lactamase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 2.89, HBA 3, HBD 1, PSA 46.5, QED 0.77
Compound (SMILES): Cn1cc(-c2cccc3c2CCC3c2ncc[nH]2)cn1
InChIKey: RGODJQWSYIQDDR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human cloned adrenergic alpha-2A receptor expressed in CHOK1 cells by beta-lactamase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 2.89, HBA 3, HBD 1, PSA 46.5, QED 0.77
Compound (SMILES): Cc1n[nH]cc1-c1cccc2c1CCC2c1ncc[nH]1
InChIKey: MACSPWGTMJSVNZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human cloned adrenergic alpha-2A receptor expressed in CHOK1 cells by beta-lactamase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 3.19, HBA 2, HBD 2, PSA 57.36, QED 0.75
Compound (SMILES): c1cc(-c2cn[nH]c2)c2c(c1)C(c1ncc[nH]1)CC2
InChIKey: ZXQIPWRUBBPGML-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human cloned adrenergic alpha-2A receptor expressed in CHOK1 cells by beta-lactamase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.31, ALogP 2.88, HBA 2, HBD 2, PSA 57.36, QED 0.73
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1
InChIKey: PCTKZYXDBNHYTO-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 427.29, ALogP 6.13, HBA 4, HBD 1, PSA 64.36, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1Cl)c1csc(-c2cccnc2)n1
InChIKey: RQNRKBPJNOGFQG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.92, ALogP 5.5, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2c1
InChIKey: UPOZHEPYKTXDHX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
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: Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULH1
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of ArfGAP with SH3 domain, ankyrin repeat and PH domain 1 (ASAP1). (Class of assay: confirmatory) 
Measurement: IC50  18311 nM (pChEMBL 4.736999988555908)
Descriptors: MW 408.45, ALogP 3.59, HBA 6, HBD 1, PSA 78.79, QED 0.6
Compound (SMILES): COc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: PVISFTMIHRDVDS-ROUUACIJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of histamine H1 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 333.82, ALogP 3.46, HBA 4, HBD 1, PSA 39.72, QED 0.91
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2nc(NC)nc3c2cnn3-c2ccccc2)c1
InChIKey: XTTRZMGIAJVRQG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38delta
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): 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 = 36 nM (pChEMBL 7.440000057220459)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human recombinant adenosine A1 receptor
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
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: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 100 nM (pChEMBL 7)
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: 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 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: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 426.44, ALogP 2.79, HBA 6, HBD 1, PSA 86.63, QED 0.56
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-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cell-based assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
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: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 38810 nM (pChEMBL 4.409999847412109)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 by stopped-flow CO2 hydration assay
Measurement: Ki = 90600 nM (pChEMBL 4.039999961853027)
Descriptors: MW 130.09, ALogP 1.67, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): c1ccc(-c2cc3ncccc3nc2-c2ccc(CN3CCC(c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1
InChIKey: JUMLWRBRLDKLFH-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cell-based assay
Measurement: IC50 = 1476 nM (pChEMBL 5.829999923706055)
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-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cell-based assay
Measurement: IC50 = 2679 nM (pChEMBL 5.570000171661377)
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-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cell-based assay
Measurement: IC50 = 981 nM (pChEMBL 6.010000228881836)
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 = 15 nM (pChEMBL 7.820000171661377)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGF-induced KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGF-induced KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 441.42, ALogP 4.66, HBA 6, HBD 4, PSA 117.32, QED 0.47
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: WKMYRABSTSFCBR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 1107 nM (pChEMBL 5.960000038146973)
Descriptors: MW 392.84, ALogP 5.47, HBA 4, HBD 1, PSA 64.36, QED 0.49
Compound (SMILES): c1ccc(-c2cc3cccnc3nc2-c2ccc(CN3CCC(c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1
InChIKey: VNYUGMZLAKLKAX-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cell-based assay
Measurement: IC50 = 1077 nM (pChEMBL 5.96999979019165)
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 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 347.84, ALogP 3.85, HBA 4, HBD 1, PSA 39.72, QED 0.86
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc1)CCN2
InChIKey: QONPPIZSNSSCSK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGF-induced KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGF-induced KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGF-induced KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 475.86, ALogP 5.31, HBA 6, HBD 4, PSA 117.32, QED 0.41
Compound (SMILES): c1ccc(-c2cc3cccnc3nc2-c2ccc(CN3CCC(c4cc(-c5ccccn5)[nH]n4)CC3)cc2)cc1
InChIKey: XNSNKBMHPMOFOQ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cell-based assay
Measurement: IC50 = 995 nM (pChEMBL 6)
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-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cell-based assay
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
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 Q202W/G210S mutant
Measurement: Ki = 0.086 nM (pChEMBL 10.069999694824219)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGF-induced KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGF-induced KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGF-induced KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
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-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cell-based assay
Measurement: IC50 = 1454 nM (pChEMBL 5.840000152587891)
Descriptors: MW 522.66, ALogP 7.13, HBA 5, HBD 1, PSA 70.59, QED 0.25
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc1)CCN2
InChIKey: GACBELOLIOXYRT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGF-induced KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
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 W206Q/S214G mutant
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.5, ALogP 0.9, HBA 6, HBD 4, PSA 111.13, QED 0.3
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)CCN2
InChIKey: FQYLJBVSYHZWLT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
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 luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (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 = 128.6 nM (pChEMBL 6.889999866485596)
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-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against human Protein kinase B, Akt2
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
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-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against human Protein kinase B, alpha 
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
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-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cell-based IPKA assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
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): NC(=S)Nc1ccccc1
InChIKey: FULZLIGZKMKICU-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 239.28, ALogP 2, HBA 5, HBD 2, PSA 76.19, QED 0.8
Compound (SMILES): CC1(Sc2nc3cc(Cl)c(N4CCN(CCO)CC4)cc3[nH]2)CCCCC1
InChIKey: HQLKBNKGADRQPJ-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 = 88 nM (pChEMBL 7.059999942779541)
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: 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 = 170 nM (pChEMBL 6.769999980926514)
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: 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 = 160 nM (pChEMBL 6.800000190734863)
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: 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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 394.97, ALogP 3.76, HBA 5, HBD 2, PSA 55.39, QED 0.81
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)cc1
InChIKey: QQCKCXUOKWMDNH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO cell membrane
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 382.96, ALogP 3.61, HBA 5, HBD 2, PSA 55.39, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnc2c1cnn2-c1ccccc1
InChIKey: VMOVZKURWYNTLN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.43, ALogP 4.11, HBA 8, HBD 2, PSA 110.76, QED 0.45
Compound (SMILES): c1ccc([C@@H](Oc2cccc3c2OCC3)[C@H]2CNCCO2)cc1
InChIKey: JTCQOAITNDJYSA-IEBWSBKVSA-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 311.38, ALogP 2.73, HBA 4, HBD 1, PSA 39.72, QED 0.94
Compound (SMILES): Fc1cccc(O[C@H](c2ccccc2)[C@H]2CNCCO2)c1F
InChIKey: IJMPFBJUROFOGZ-NVXWUHKLSA-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 305.32, ALogP 3.07, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): Cc1cc(F)ccc1O[C@H](c1ccccc1)[C@H]1CNCCO1
InChIKey: CPNTXNSOEZESIH-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 301.36, ALogP 3.24, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK by radioactive flashplate assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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-IAGOWNOFSA-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 321.78, ALogP 3.59, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Cc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: RSZXSEGUKBAUIU-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone 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), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferase Photuris pennsylvanica by Promega Kinase-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferase Photuris pennsylvanica by Promega Kinase-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP levels
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 481.92, ALogP 0.36, HBA 11, HBD 5, PSA 163.52, QED 0.25
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), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor assessed as inhibition of DK-PGD2-induced eosinophil chemotaxis
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 451.24, ALogP 2.76, HBA 4, HBD 1, PSA 94.99, QED 0.57
Compound (SMILES): CCOc1ccccc1CNC(=O)c1cc2occc2n1C
InChIKey: WITLFDWLMRGSPW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.34, ALogP 3.1, HBA 4, HBD 1, PSA 56.4, QED 0.79
Compound (SMILES): CC(C)C[C@@H](CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VYIZXMBSMMAZPF-DATVRVMLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant APN expressed in HEK293 cells
Measurement: Ki = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 788.95, ALogP 1.44, HBA 9, HBD 8, PSA 248.94, QED 0.08
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4ccc(OC)cc4OC)c3c2)c1
InChIKey: CNOXMTLXQYVWRB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.47, ALogP 4.93, HBA 6, HBD 1, PSA 65.5, QED 0.47
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc3n2)cc1
InChIKey: LIMSQZXGNMCDDU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferase Photuris pennsylvanica by Promega Kinase-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.49, ALogP 4.28, HBA 5, HBD 0, PSA 60.89, QED 0.63
Compound (SMILES): CC1CCCN=C1NC(P(=O)(O)O)P(=O)(O)O
InChIKey: XUCBNFJYKWKAMN-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 286.16, ALogP 0.04, HBA 4, HBD 5, PSA 139.45, QED 0.46
Compound (SMILES): O=C(O)CN1C(=O)[C@@]2(CC(=O)N(Cc3cccc(Cl)c3)C2=O)c2cc(Cl)ccc21
InChIKey: PTGHDUZXAIHWGN-HXUWFJFHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor assessed as inhibition of DK-PGD2-induced eosinophil chemotaxis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 433.25, ALogP 2.62, HBA 4, HBD 1, PSA 94.99, QED 0.59
Compound (SMILES): O=C(NCCc1ccccc1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIKey: WIMGKGMBXJVERQ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 430.56, ALogP 2.45, HBA 6, HBD 1, PSA 92.26, QED 0.65
Compound (SMILES): O=C(CC1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)c1ccccc1O
InChIKey: ANMVGOIPBGNMHQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.17, ALogP 3.11, HBA 4, HBD 3, PSA 86.63, QED 0.74
Compound (SMILES): COc1cccc(-c2nccc(-n3ccnc3)n2)c1
InChIKey: OTXIWAPYGGTWCR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.28, ALogP 2.34, HBA 5, HBD 0, PSA 52.83, QED 0.72
Compound (SMILES): N#Cc1cccc(-c2nc(NCc3cccnc3)c3ccccc3n2)c1
InChIKey: IXQNRYRNLQWBMV-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 337.39, ALogP 4.18, HBA 5, HBD 1, PSA 74.49, QED 0.6
Compound (SMILES): CN1CCN(C(=O)COc2ccc(-c3nc4ccccc4s3)cc2)CC1
InChIKey: NYXUKPHUZOEPNR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by Easy lite assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 367.47, ALogP 3.12, HBA 5, HBD 0, PSA 45.67, QED 0.71
Compound (SMILES): O=c1c2ccccc2cnn1-c1nc2ccccc2s1
InChIKey: XAVNIJZYVBDIPG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferase Photuris pennsylvanica by Promega Kinase-Glo assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 279.32, ALogP 3, HBA 5, HBD 0, PSA 47.78, QED 0.54
Compound (SMILES): O=C(O)CN1C(=O)[C@@]2(CC(=O)N(Cc3ccccc3F)C2=O)c2cc(Cl)ccc21
InChIKey: SKLDVYDFQCXARY-HXUWFJFHSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of prostaglandin D2 receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.79, ALogP 2.11, HBA 4, HBD 1, PSA 94.99, QED 0.61
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccc(C)cc2)=C(C#N)C1c1ccco1
InChIKey: SYLYMTXJTLMWLY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 499.59, ALogP 5.36, HBA 7, HBD 2, PSA 104.36, QED 0.4
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccoc3C)sc2c1
InChIKey: CRNZRYXEPNJZIM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferase Photuris pennsylvanica by Promega Kinase-Glo assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 302.36, ALogP 3.85, HBA 5, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccoc3C)sc2c1
InChIKey: ZPAKLFIOMOLZIZ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferase Photuris pennsylvanica by Promega Kinase-Glo assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 288.33, ALogP 3.46, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): CCOc1ccc2nc(NC(=O)Nc3cccs3)sc2c1
InChIKey: JBLGCZDPPLPWSW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by Steady-Glo reporter gene assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 319.41, ALogP 4.4, HBA 5, HBD 2, PSA 63.25, QED 0.75
Compound (SMILES): Cc1ccc2nc(NC(=O)c3cccs3)sc2c1
InChIKey: WWHQWVQIQOJOSU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 274.37, ALogP 3.92, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1
InChIKey: PGOOBECODWQEAB-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit beta-like 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P25162
Assay: Displacement of [3H]IMI from nicotinic acetylcholine receptor in Aphis craccivora (cowpea aphid) whole body membrane after 90 min by filter binding assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 249.68, ALogP 0.65, HBA 4, HBD 2, PSA 92.45, QED 0.36
Compound (SMILES): O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1
InChIKey: YWTYJOPNNQFBPC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 255.66, ALogP 0.69, HBA 3, HBD 1, PSA 83.66, QED 0.49
Compound (SMILES): O=P(O)(O)C(O)(CC1CCCCN1)P(=O)(O)O
InChIKey: GKUBJNUBGKBXKR-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 289.16, ALogP -0.48, HBA 4, HBD 6, PSA 147.32, QED 0.38
Compound (SMILES): O=P(O)(O)C(CC1CCCCN1)P(=O)(O)O
InChIKey: TXRLEBBHLXZUOJ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: Ki = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 273.16, ALogP 0.2, HBA 3, HBD 5, PSA 127.09, QED 0.46
Compound (SMILES): CC(C)Nc1nc(C#C[C@@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YLEPHVZVZULFSJ-VACFCZKPSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Receptor-stimulated activity in CHO cells stably transfected with Human recombinant Adenosine A2B receptor using [3H]NECA as radioligand
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 439.47, ALogP 0.34, HBA 10, HBD 5, PSA 145.78, QED 0.36