lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(O)cc2)n(C)c1=O
InChIKey: DDBFFDSEFYGLOU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 355.4, ALogP 0.59, HBA 8, HBD 1, PSA 85.29, QED 0.74
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(Cl)cc2)n(C)c1=O
InChIKey: GUWZKQIAKKOUNB-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as inhibition of THC-induced beta arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.84, ALogP 1.54, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC(O)c2ccccc2)n(C)c1=O
InChIKey: BJPIKEGTFZZSRX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 355.4, ALogP 0.38, HBA 8, HBD 1, PSA 85.29, QED 0.73
Compound (SMILES): CC(C(O)c1ccccc1)N1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: AHQHLUGQZGJZOR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 369.43, ALogP 0.77, HBA 8, HBD 1, PSA 85.29, QED 0.74
Compound (SMILES): CC(=O)OC(c1ccccc1)C(C)N1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: IUKJNANPCOOWII-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 411.46, ALogP 1.34, HBA 9, HBD 0, PSA 91.36, QED 0.6
Compound (SMILES): CC(=O)OC(CN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C)c1ccccc1
InChIKey: BMAWFPBIBGTJAI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 397.44, ALogP 0.95, HBA 9, HBD 0, PSA 91.36, QED 0.61
Compound (SMILES): COc1ccc(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1OC
InChIKey: NVPCMICHUTXKJC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 399.45, ALogP 0.9, HBA 9, HBD 0, PSA 83.52, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccn2)n(C)c1=O
InChIKey: UXZFQZHWBQFCKH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 340.39, ALogP 0.28, HBA 8, HBD 0, PSA 77.95, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2c[nH]c3ccccc23)n(C)c1=O
InChIKey: PUJKERUFRDZALE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 378.44, ALogP 1.37, HBA 7, HBD 1, PSA 80.85, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCCc2ccccc2)n(C)c1=O
InChIKey: NNAWLGFLUXPOLC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 353.43, ALogP 1.28, HBA 7, HBD 0, PSA 65.06, QED 0.71
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(CCC)c1=O
InChIKey: HXBXPNDMSXEMNX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 395.51, ALogP 2.63, HBA 7, HBD 0, PSA 65.06, QED 0.62
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)c(OC)c2)n(CCC)c1=O
InChIKey: XNZMSMFNSWONLB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 455.56, ALogP 2.65, HBA 9, HBD 0, PSA 83.52, QED 0.49
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2c[nH]c3ccccc23)n(CCC)c1=O
InChIKey: IYJWEWDJSIZCDN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 434.54, ALogP 3.11, HBA 7, HBD 1, PSA 80.85, QED 0.48
Compound (SMILES): Cc1cc(OCC#CCN(C)C)no1.O=C(O)/C=C/C(=O)O
InChIKey: AJENPBREDFYWBC-WLHGVMLRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 194.23, ALogP 0.93, HBA 4, HBD 0, PSA 38.5, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCOc2ccc(Cl)cc2)n(C)c1=O
InChIKey: PFBOTKATPZUABQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.84, ALogP 1.38, HBA 8, HBD 0, PSA 74.29, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCOc2ccc(Cl)cc2Cl)n(C)c1=O
InChIKey: JLBYLAASMLPWNM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 424.29, ALogP 2.03, HBA 8, HBD 0, PSA 74.29, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(OCCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: YJFVQWXUBPEJNU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 412.45, ALogP 0.68, HBA 9, HBD 1, PSA 103.39, QED 0.66
Compound (SMILES): Cc1ccc(OCCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: ZTHAKNQILNEWTE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 369.43, ALogP 1.03, HBA 8, HBD 0, PSA 74.29, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCOCc2ccccc2)n(C)c1=O
InChIKey: MQIHJBCYRAVBJC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 369.43, ALogP 0.86, HBA 8, HBD 0, PSA 74.29, QED 0.62
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCOCc2ccc(Cl)cc2)n(C)c1=O
InChIKey: XUNKSXTXMXGQBA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 403.87, ALogP 1.51, HBA 8, HBD 0, PSA 74.29, QED 0.6
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCOCc2ccc(F)cc2)n(C)c1=O
InChIKey: RZFDPPLQOOVIRV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 387.42, ALogP 1, HBA 8, HBD 0, PSA 74.29, QED 0.61
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCOC/C=C/c2ccccc2)n(C)c1=O
InChIKey: FBPYBNMJYHEBKM-UXBLZVDNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 395.46, ALogP 1.37, HBA 8, HBD 0, PSA 74.29, QED 0.59
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCNCc2ccccc2)n(C)c1=O
InChIKey: NMGAXSONNKMDIR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.44, ALogP 0.43, HBA 8, HBD 1, PSA 77.09, QED 0.66
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCNCc2ccc(F)cc2)n(C)c1=O
InChIKey: DTBOBWZNRBAPON-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.43, ALogP 0.57, HBA 8, HBD 1, PSA 77.09, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCOC(=O)Nc2ccccc2)n(C)c1=O
InChIKey: OOWNCQYXDRWSMM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.42, ALogP 0.89, HBA 9, HBD 1, PSA 103.39, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCOC(=O)Nc2cccc(Cl)c2)n(C)c1=O
InChIKey: GMUUETYFDQWANI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.87, ALogP 1.55, HBA 9, HBD 1, PSA 103.39, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCOC(=O)Nc2ccc(F)cc2)n(C)c1=O
InChIKey: MKERYKUQRQXXRQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.41, ALogP 1.03, HBA 9, HBD 1, PSA 103.39, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCOC(=O)Nc2ccc(Cl)cc2)n(C)c1=O
InChIKey: RZHPVCDKKAUHOF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.87, ALogP 1.55, HBA 9, HBD 1, PSA 103.39, QED 0.67
Compound (SMILES): Cc1cc(OCC#CC[N+](C)(C)C)no1.[I-]
InChIKey: UQZAVYSUPBKOKC-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 209.27, ALogP 1.07, HBA 3, HBD 0, PSA 35.26, QED 0.55
Compound (SMILES): Cc1cc(OCC#CCN2CCCC2)no1.O=C(O)/C=C/C(=O)O
InChIKey: RUASWYGQBYYHFE-WLHGVMLRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 220.27, ALogP 1.46, HBA 4, HBD 0, PSA 38.5, QED 0.72
Compound (SMILES): Cc1cc(OCC#CC[N+]2(C)CCCC2)no1.[I-]
InChIKey: GLWSGDKTCKSDDJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 235.31, ALogP 1.61, HBA 3, HBD 0, PSA 35.26, QED 0.59
Compound (SMILES): CN(C)CC#CCOc1cc(-c2ccccc2)on1.O=C(O)C(=O)O
InChIKey: NYSUDCDBBLVGGU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]QNB from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 256.31, ALogP 2.29, HBA 4, HBD 0, PSA 38.5, QED 0.79
Compound (SMILES): C(#CCN1CCCC1)COc1cc(-c2ccccc2)on1.O=C(O)/C=C/C(=O)O
InChIKey: LDQWDYOIYCCVMX-WLHGVMLRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 282.34, ALogP 2.82, HBA 4, HBD 0, PSA 38.5, QED 0.81
Compound (SMILES): C[N+]1(CC#CCOc2cc(-c3ccccc3)on2)CCCC1.[I-]
InChIKey: HMOWQFSYVPAWFE-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.38, ALogP 2.96, HBA 3, HBD 0, PSA 35.26, QED 0.64
Compound (SMILES): C(#CCOc1ccon1)CO/N=C1\CN2CCC1CC2.O=C(O)/C=C/C(=O)O
InChIKey: HJYZNUFVJROSCC-NTEIDFPQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Agonist activity at muscarinic M3 receptor in guinea-pig ileum
Measurement: EC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 275.31, ALogP 1.15, HBA 6, HBD 0, PSA 60.09, QED 0.47
Compound (SMILES): C[N+]12CCC(CC1)/C(=N/OCC#CCOc1ccon1)C2.[I-]
InChIKey: SHNGDBDNFQNEDJ-BACBYAOASA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.34, ALogP 1.3, HBA 5, HBD 0, PSA 56.85, QED 0.36
Compound (SMILES): O=C(O)C(=O)O.O=C1CCON1CC#CCN1CCCCC1
InChIKey: SPJDCNFZODNKEM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 222.29, ALogP 0.64, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): C[N+]1(CC#CCN2OCCC2=O)CCCCC1.[I-]
InChIKey: RCJNXRPBKFVTAD-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]QNB from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 237.32, ALogP 0.78, HBA 2, HBD 0, PSA 29.54, QED 0.52
Compound (SMILES): C[N+]1(CC#CCN2OCCC2=O)CCc2ccccc21.[I-]
InChIKey: ZFUPDDZDHCMCPS-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]QNB from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.34, ALogP 1.35, HBA 2, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CCN(CC)/[N+]([O-])=N\OCOC(=O)/C(=C/c1ccc(S(C)(=O)=O)cc1)c1cccc(Br)c1
InChIKey: DKOLCOGGISRIGU-OYPKHVMMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 526.41, ALogP 4.04, HBA 7, HBD 0, PSA 111.34, QED 0.07
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(/C(=O)OCO/N=[N+](/[O-])N2CCCC2)c2cccc(Br)c2)cc1
InChIKey: BPVOZSFVINSYLA-OYPKHVMMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 524.39, ALogP 3.8, HBA 7, HBD 0, PSA 111.34, QED 0.08
Compound (SMILES): O=C(O)C(=O)O.O=C1CCON1CC#CCN1CCc2ccccc2C1
InChIKey: KIEYYLCKBCZAER-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]QNB from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 270.33, ALogP 1.21, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): C[N+]1(CC#CCN2OCCC2=O)CCc2ccccc2C1.[I-]
InChIKey: UZKAUVIYUPKRCR-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]QNB from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 285.37, ALogP 1.36, HBA 2, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CCN(CC)/[N+]([O-])=N\OCOC(=O)/C(=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1
InChIKey: HLEKIAUAAMFAOC-YJECAWTJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 465.5, ALogP 3.42, HBA 7, HBD 0, PSA 111.34, QED 0.08
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(/C(=O)OCO/N=[N+](/[O-])N2CCCC2)c2ccc(F)cc2)cc1
InChIKey: WURCEDKMKPUVCU-YJECAWTJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 463.49, ALogP 3.18, HBA 7, HBD 0, PSA 111.34, QED 0.09
Compound (SMILES): Cl.O=C1CCON1CC#CCN1C2CCCC1CC2
InChIKey: AXPSYOWPCJWXDG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]QNB from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 248.33, ALogP 1.17, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): CCN(CC)/[N+]([O-])=N\OCOC(=O)/C(=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(NC(C)=O)cc1
InChIKey: MHLNDNNSSPWCSE-MDJVAVCCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 504.57, ALogP 3.24, HBA 8, HBD 1, PSA 140.44, QED 0.07
Compound (SMILES): CC(=O)Nc1ccc(/C(=C\c2ccc(S(C)(=O)=O)cc2)C(=O)OCO/N=[N+](/[O-])N2CCCC2)cc1
InChIKey: RROONBYRBMMETK-MDJVAVCCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 502.55, ALogP 2.99, HBA 8, HBD 1, PSA 140.44, QED 0.08
Compound (SMILES): C(#CCN1CCCCC1)COC1=NOCC1.O=C(O)C(=O)O
InChIKey: PBFSACOMFMTPRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 222.29, ALogP 1.23, HBA 4, HBD 0, PSA 34.06, QED 0.66
Compound (SMILES): C[N+]1(CC#CCOC2=NOCC2)CCCCC1.[I-]
InChIKey: VFCQKOHYXBHEEJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 7367 nM (pChEMBL 5.130000114440918)
Descriptors: MW 237.32, ALogP 1.37, HBA 3, HBD 0, PSA 30.82, QED 0.54
Compound (SMILES): C(#CCN1CCc2ccccc21)COC1=NOCC1.Cl
InChIKey: XZJDYHQISGVXOM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]QNB from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 256.3, ALogP 1.8, HBA 4, HBD 0, PSA 34.06, QED 0.76
Compound (SMILES): C[N+]1(CC#CCOC2=NOCC2)CCc2ccccc21.[I-]
InChIKey: UELJWCNXSZHJHU-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 4099 nM (pChEMBL 5.389999866485596)
Descriptors: MW 271.34, ALogP 1.93, HBA 3, HBD 0, PSA 30.82, QED 0.61
Compound (SMILES): Oc1cccc2ccc(SSc3ccc4cccc(O)c4n3)nc12
InChIKey: XHJJWLOYIZUQTP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 352.44, ALogP 4.99, HBA 6, HBD 2, PSA 66.24, QED 0.51
Compound (SMILES): C(#CCN1CCc2ccccc2C1)COC1=NOCC1.O=C(O)C(=O)O
InChIKey: TVVQQPBVIWQWOL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]QNB from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 270.33, ALogP 1.8, HBA 4, HBD 0, PSA 34.06, QED 0.77
Compound (SMILES): C[N+]1(CC#CCOC2=NOCC2)CCc2ccccc2C1.[I-]
InChIKey: JWMOCQPZPIJACF-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 285.37, ALogP 1.94, HBA 3, HBD 0, PSA 30.82, QED 0.61
Compound (SMILES): C(#CCN1C2CCCC1CC2)CC1=NOCC1.O=C(O)C(=O)O
InChIKey: UNPDBAGHKCDELW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]QNB from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.33, ALogP 2.17, HBA 3, HBD 0, PSA 24.83, QED 0.68
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Agonist activity at muscarinic M3 receptor in albino guinea pig ileum assessed as stimulation of electrically-induced response
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCc2cccc(OCCOc3cccc(CCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: QEXXYGNBTIMULY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells at 10 uM
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 650.86, ALogP 5.89, HBA 8, HBD 0, PSA 49.88, QED 0.15
Compound (SMILES): COc1ccccc1N1CCN(CCc2cccc(OCCCOc3cccc(CCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: MYJTVJZIZDJVKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells at 10 uM
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 664.89, ALogP 6.28, HBA 8, HBD 0, PSA 49.88, QED 0.13
Compound (SMILES): COc1ccccc1N1CCN(CCc2cccc(OCCCCOc3cccc(CCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: RNKNHGHLOCVTGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells at 10 uM
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 678.92, ALogP 6.67, HBA 8, HBD 0, PSA 49.88, QED 0.11
Compound (SMILES): COc1ccccc1N1CCN(CCc2cccc(OCCCCCOc3cccc(CCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: KRKHKSLETVBBMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells at 10 uM
Measurement: Ki = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 692.95, ALogP 7.06, HBA 8, HBD 0, PSA 49.88, QED 0.1
Compound (SMILES): COc1ccccc1N1CCN(CCc2cccc(OCCCCCCOc3cccc(CCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: ZLPMBEZUOFMVBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells at 10 uM
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 706.97, ALogP 7.45, HBA 8, HBD 0, PSA 49.88, QED 0.09
Compound (SMILES): COc1ccccc1N1CCN(CCc2cccc(OCCCCCCCCOc3cccc(CCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: QEFAHCDJOZEIAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells at 10 uM
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 735.03, ALogP 8.23, HBA 8, HBD 0, PSA 49.88, QED 0.08
Compound (SMILES): COc1ccccc1N1CCN(CCc2cccc(OCCCCCCCCCCOc3cccc(CCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: CFWSAXZHOITROD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells at 10 uM
Measurement: Ki = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 763.08, ALogP 9.01, HBA 8, HBD 0, PSA 49.88, QED 0.07
Compound (SMILES): COc1ccccc1N1CCN(CCc2cccc(OCCOCCOc3cccc(CCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: SUSCQNVRTVBUTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells at 10 uM
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 694.92, ALogP 5.91, HBA 9, HBD 0, PSA 59.11, QED 0.12
Compound (SMILES): COc1ccccc1N1CCN(CCc2cccc(OC(=O)COCC(=O)Oc3cccc(CCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: QVSWWKKOPZQRRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells at 10 uM
Measurement: Ki = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 722.88, ALogP 4.96, HBA 11, HBD 0, PSA 93.25, QED 0.12
Compound (SMILES): Oc1ccc2oc3c(c2c1)CCCC3
InChIKey: DLFLWVYSSLYVBK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 188.23, ALogP 3.02, HBA 2, HBD 1, PSA 33.37, QED 0.69
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIKey: BVWZRKIGXVLBJV-MDWZMJQESA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.29, ALogP 2.42, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): CCCCCCCCCCC#CC(O)c1ccccc1-c1ccc(Sc2ccc(OCCCC)cc2)c(S(=O)(=O)[O-])c1.[Na+]
InChIKey: CBESXHGMGSPONS-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cell membrane by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 608.87, ALogP 9.5, HBA 5, HBD 2, PSA 83.83, QED 0.09
Compound (SMILES): CCCCOc1ccc(Sc2ccc(-c3ccccc3C(O)C#CCOCCCCCCCO)cc2S(=O)(=O)[O-])cc1.[Na+]
InChIKey: IHSPTYZLTBSZKL-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cell membrane by FLIPR assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 612.81, ALogP 6.93, HBA 7, HBD 3, PSA 113.29, QED 0.09
Compound (SMILES): O=C1C=C(O)C(=O)c2ccccc21
InChIKey: CSFWPUWCSPOLJW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP (unknown origin) using DiFMUP substrate incubated for 2 hrs
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 174.15, ALogP 1.51, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): COc1ccc(CC(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cc(/C=C/Br)c(=O)[nH]c2=O)cc1
InChIKey: XXABSLKSVNSKNR-LRHXJELHSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of HSV1 TK assessed as [methyl-3H]dThd phosphorylation
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 497.3, ALogP 0.32, HBA 9, HBD 3, PSA 140.08, QED 0.47
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O
InChIKey: XFGVJNMIBTUZDK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 325.37, ALogP 0.84, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cc1ccc(CN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: CMWXWZMYQZNSCV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 339.4, ALogP 1.15, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: MAYNZVIQOHKUQO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.82, ALogP 1.5, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2Cl)n(C)c1=O
InChIKey: OOAKUWFPYMATDT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 359.82, ALogP 1.5, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2cccc(Cl)c2)n(C)c1=O
InChIKey: DBKCMQYLIZAYNU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 359.82, ALogP 1.5, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIKey: GRYMSVJVCNODBS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 394.26, ALogP 2.15, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): COCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(/C=C/Br)c(=O)[nH]c1=O
InChIKey: NNONZLUPBQRBKD-FSKYWUMTSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Varicella-zoster virus (strain Dumas) (HHV-3) (Human herpesvirus 3)
UniProt: P09250
Assay: Inhibitory concentration against Varicella- zoster virus thymidine kinase(VZV TK)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 421.2, ALogP -1.29, HBA 9, HBD 3, PSA 140.08, QED 0.48
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(F)cc2)n(C)c1=O
InChIKey: VEIWUJLXHVASSU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 343.36, ALogP 0.98, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): COc1ccc(CN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: ZGQIYAQWSSKRDG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 355.4, ALogP 0.85, HBA 8, HBD 0, PSA 74.29, QED 0.7
Compound (SMILES): COc1ccccc1CN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: IREYKMZFYCQRKW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 355.4, ALogP 0.85, HBA 8, HBD 0, PSA 74.29, QED 0.7
Compound (SMILES): COc1cccc(CN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)c1
InChIKey: FJNQCKJXUFGYGD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 355.4, ALogP 0.85, HBA 8, HBD 0, PSA 74.29, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C(c2ccccc2)c2ccccc2)n(C)c1=O
InChIKey: VMNRJKSWPJXLCC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 401.47, ALogP 2.43, HBA 7, HBD 0, PSA 65.06, QED 0.53
Compound (SMILES): CC(c1ccccc1)N1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: WWTSDTDWFYCWPS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.4, ALogP 1.4, HBA 7, HBD 0, PSA 65.06, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccn2)n(C)c1=O
InChIKey: FZGODJPYPBVXQC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 326.36, ALogP 0.24, HBA 8, HBD 0, PSA 77.95, QED 0.67
Compound (SMILES): CCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(/C=C/Br)c(=O)[nH]c1=O
InChIKey: UJLLAVMKZANACG-PWRIRTTLSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibition of human fibroblast mitochondrial TK2 using dThd substrate
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 503.39, ALogP 2.21, HBA 8, HBD 3, PSA 130.85, QED 0.29
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccco2)n(C)c1=O
InChIKey: GCEDEZROTFCPGC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 315.33, ALogP 0.44, HBA 8, HBD 0, PSA 78.2, QED 0.69
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3Cc2ccc(C)cc2)n(CCC)c1=O
InChIKey: XDTHSMBYAIAXOX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 395.51, ALogP 2.9, HBA 7, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)cc2)n(CCC)c1=O
InChIKey: VHIPJTUQTHEVRF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 415.93, ALogP 3.24, HBA 7, HBD 0, PSA 65.06, QED 0.62
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2Cl)n(CCC)c1=O
InChIKey: KZKQQMREUYBGTK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 415.93, ALogP 3.24, HBA 7, HBD 0, PSA 65.06, QED 0.62
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3Cc2cccc(Cl)c2)n(CCC)c1=O
InChIKey: MNOOMMKUCVOVCR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 415.93, ALogP 3.24, HBA 7, HBD 0, PSA 65.06, QED 0.62
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3Cc2cccc(OC)c2)n(CCC)c1=O
InChIKey: CFJPWHPPEIGURS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 411.51, ALogP 2.6, HBA 8, HBD 0, PSA 74.29, QED 0.6
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3Cc2ccc(F)cc2)n(CCC)c1=O
InChIKey: QKIXAJBHGXMSDH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 399.47, ALogP 2.73, HBA 7, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(/C=C/Br)c(=O)[nH]c1=O
InChIKey: AWSGRGMUUJQCOH-WDVHKUKPSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of Drosophila melanogaster dNK assessed as [methyl-3H]dThd phosphorylation
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 562.41, ALogP 1.15, HBA 10, HBD 4, PSA 169.18, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(/C=C/Br)c(=O)[nH]c1=O
InChIKey: XZBAHVXCAMYTPQ-DXSAQWPFSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of Drosophila melanogaster dNK assessed as [methyl-3H]dThd phosphorylation
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 590.47, ALogP 1.93, HBA 10, HBD 4, PSA 169.18, QED 0.21
Compound (SMILES): NCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(/C=C/Br)c(=O)[nH]c1=O
InChIKey: IQCSJPCYLWAYFM-ADZGCGJQSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Varicella-zoster virus (strain Dumas) (HHV-3) (Human herpesvirus 3)
UniProt: P09250
Assay: Inhibition of VZV TK assessed as [methyl-3H]dThd phosphorylation
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 434.24, ALogP -1.2, HBA 9, HBD 4, PSA 156.87, QED 0.39
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)NCc3ccc(-c4ccc(F)cc4)cc3)CC2)cc1
InChIKey: RXSPFWYZXYRTRF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 543.25 nM (pChEMBL 6.260000228881836)
Descriptors: MW 431.56, ALogP 5.26, HBA 2, HBD 2, PSA 44.37, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(CNC(=O)NC3CCN(Cc4ccc(C)cc4)CC3)cc2)cc1
InChIKey: HTDUIVZICSSZOP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 443.59, ALogP 5.13, HBA 3, HBD 2, PSA 53.6, QED 0.53
Compound (SMILES): COc1ccccc1-c1ccc(CNC(=O)NC2CCN(Cc3ccc(C)cc3)CC2)cc1
InChIKey: JACCGHBBUQQZDC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 443.59, ALogP 5.13, HBA 3, HBD 2, PSA 53.6, QED 0.53
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)NCc3ccc(-c4cccc(C#N)c4)cc3)CC2)cc1
InChIKey: HZRGVZMMYQNHJY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 438.58, ALogP 5, HBA 3, HBD 2, PSA 68.16, QED 0.57
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)NCc3ccc(-c4ccccc4)cc3)CC2)cc1
InChIKey: KDDKDAQXAZDDHK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 2660.73 nM (pChEMBL 5.579999923706055)
Descriptors: MW 413.57, ALogP 5.13, HBA 2, HBD 2, PSA 44.37, QED 0.59
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)N(CC(=O)C(C)(C)O)Cc3ccc(-c4ccc(F)cc4)cc3)CC2)cc1
InChIKey: NNJUFGDODAVKHV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 531.67, ALogP 5.32, HBA 4, HBD 2, PSA 72.88, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc(CN(CC(=O)C(C)(C)O)C(=O)NC3CCN(Cc4ccc(C)cc4)CC3)cc2)cc1
InChIKey: ZGUUVRMNMNGPEG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 543.71, ALogP 5.19, HBA 5, HBD 2, PSA 82.11, QED 0.37
Compound (SMILES): COc1ccccc1-c1ccc(CN(CC(=O)C(C)(C)O)C(=O)NC2CCN(Cc3ccc(C)cc3)CC2)cc1
InChIKey: MPMZXEYTUKXJGY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 543.71, ALogP 5.19, HBA 5, HBD 2, PSA 82.11, QED 0.37
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)N(CC(=O)C(C)(C)O)Cc3ccc(-c4cccc(C#N)c4)cc3)CC2)cc1
InChIKey: OAZNURNAYMOAOS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 6382.63 nM (pChEMBL 5.199999809265137)
Descriptors: MW 538.69, ALogP 5.05, HBA 5, HBD 2, PSA 96.67, QED 0.4
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)N(CC(=O)C(C)(C)O)Cc3ccc(-c4ccccc4)cc3)CC2)cc1
InChIKey: KJZSUZGVKFXXDK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 513.68, ALogP 5.18, HBA 4, HBD 2, PSA 72.88, QED 0.41
Compound (SMILES): Cc1ccc(CN2CCC(CCN(Cc3ccc(-c4ccc(F)cc4)cc3)C(=O)NC(C)C)CC2)cc1
InChIKey: MAHMKZKKHGTOCN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 312.61 nM (pChEMBL 6.5)
Descriptors: MW 501.69, ALogP 7.02, HBA 2, HBD 1, PSA 35.58, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(CN(CCC3CCN(Cc4ccc(C)cc4)CC3)C(=O)NC(C)C)cc2)cc1
InChIKey: DIHIAMDVYXDAJW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 513.73, ALogP 6.89, HBA 3, HBD 1, PSA 44.81, QED 0.32
Compound (SMILES): COc1ccccc1-c1ccc(CN(CCC2CCN(Cc3ccc(C)cc3)CC2)C(=O)NC(C)C)cc1
InChIKey: WFPGMTZAKWGIIW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 513.73, ALogP 6.89, HBA 3, HBD 1, PSA 44.81, QED 0.32
Compound (SMILES): Cc1ccc(CN2CCC(CCN(Cc3ccc(-c4cccc(C#N)c4)cc3)C(=O)NC(C)C)CC2)cc1
InChIKey: AKAAKXSPGNFTCK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 508.71, ALogP 6.76, HBA 3, HBD 1, PSA 59.37, QED 0.35
Compound (SMILES): Cc1ccc(CN2CCC(CCN(Cc3ccc(-c4ccccc4)cc3)C(=O)NC(C)C)CC2)cc1
InChIKey: QMGLPDARLXBBQN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 483.7, ALogP 6.88, HBA 2, HBD 1, PSA 35.58, QED 0.36
Compound (SMILES): CC(=O)OCC(C)(C)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2ccc(F)cc2)cc1
InChIKey: XJSXNOLZEPZOEZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 421.7 nM (pChEMBL 6.380000114440918)
Descriptors: MW 573.75, ALogP 6.96, HBA 4, HBD 1, PSA 61.88, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc(CN(CCC3CCN(Cc4ccc(C)cc4)CC3)C(=O)NC(C)(C)COC(C)=O)cc2)cc1
InChIKey: KWGDXCJEWFIBAA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 595.66 nM (pChEMBL 6.21999979019165)
Descriptors: MW 585.79, ALogP 6.83, HBA 5, HBD 1, PSA 71.11, QED 0.24
Compound (SMILES): COc1ccccc1-c1ccc(CN(CCC2CCN(Cc3ccc(C)cc3)CC2)C(=O)NC(C)(C)COC(C)=O)cc1
InChIKey: AMKLSCYIZASEGV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 214.78 nM (pChEMBL 6.670000076293945)
Descriptors: MW 585.79, ALogP 6.83, HBA 5, HBD 1, PSA 71.11, QED 0.24
Compound (SMILES): CC(=O)OCC(C)(C)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2cccc(C#N)c2)cc1
InChIKey: LJDQOLDIMSEHON-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 254.1 nM (pChEMBL 6.590000152587891)
Descriptors: MW 580.77, ALogP 6.69, HBA 5, HBD 1, PSA 85.67, QED 0.26
Compound (SMILES): CC(=O)OCC(C)(C)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2ccccc2)cc1
InChIKey: SOXXEFVJLDGRKP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 555.76, ALogP 6.82, HBA 4, HBD 1, PSA 61.88, QED 0.26
Compound (SMILES): CCCn1c(Nc2nc3ccccc3n2C)nc2ccccc21
InChIKey: LJBKHCAHPZUGRD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.39, ALogP 4.08, HBA 5, HBD 1, PSA 47.67, QED 0.62
Compound (SMILES): CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: HXHWSAZORRCQMX-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): CCC(COC(C)=O)(COC(C)=O)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2ccc(F)cc2)cc1
InChIKey: RRWCFKTVVCKJCF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 645.82, ALogP 6.89, HBA 6, HBD 1, PSA 88.18, QED 0.19