lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccc(-c2cccc(Cl)c2)s1)C(=O)O
InChIKey: INPIVQNIIMYXCG-GFCCVEGCSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 394.88, ALogP 2.51, HBA 4, HBD 5, PSA 128.3, QED 0.27
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c3ccccc3n(-c3cccc(Cl)c3)c(=O)c21.[Na+]
InChIKey: KIOPBNDGVFLYIF-JIMLSGQQSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMGCoA reductase
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 591.08, ALogP 6.51, HBA 6, HBD 3, PSA 104.69, QED 0.17
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)O
InChIKey: IVISQVQWPLFQDL-HXUWFJFHSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 452.56, ALogP 1.82, HBA 4, HBD 5, PSA 134.78, QED 0.22
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c3ccccc3n(-c3ccc(F)cc3)c(=O)c21.[Na+]
InChIKey: BYGBHFLXQWBFMJ-JIMLSGQQSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMGCoA reductase
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 574.62, ALogP 5.99, HBA 6, HBD 3, PSA 104.69, QED 0.19
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)cc1)C(=O)O
InChIKey: OUXMSYHZKGJHMD-JOCHJYFZSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 444.54, ALogP 3.31, HBA 3, HBD 5, PSA 128.3, QED 0.14
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c3ccccc3n(Cc3ccccc3)c(=O)c21.[Na+]
InChIKey: GCRJBHQDRSAREW-JUJAXGASSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMGCoA reductase
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 570.66, ALogP 5.91, HBA 6, HBD 3, PSA 104.69, QED 0.18
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c3ccccc3n(Cc3ccccc3F)c(=O)c21.[Na+]
InChIKey: GVTPCPWDRXHIQS-JIMLSGQQSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMGCoA reductase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 588.65, ALogP 6.05, HBA 6, HBD 3, PSA 104.69, QED 0.17
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c3ccccc3n(Cc3cccc(F)c3)c(=O)c21.[Na+]
InChIKey: QXDNVMWBCVNHAT-JUJAXGASSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMGCoA reductase
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 588.65, ALogP 6.05, HBA 6, HBD 3, PSA 104.69, QED 0.17
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c3ccccc3n(Cc3ccc(F)cc3)c(=O)c21.[Na+]
InChIKey: BSVROAUQJKVJFR-JUJAXGASSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMGCoA reductase
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 588.65, ALogP 6.05, HBA 6, HBD 3, PSA 104.69, QED 0.17
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c3ccccc3[nH]c(=O)c21.[Na+]
InChIKey: NQBOMMOGRBCEBZ-STYNFMPRSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMGCoA reductase
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 480.54, ALogP 4.39, HBA 5, HBD 4, PSA 115.55, QED 0.28
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c1C(=O)N(c1ccccc1)CCC2.[Na+]
InChIKey: PMSLVNGHIIQRNK-BNUOYOMZSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMGCoA reductase
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 522.62, ALogP 4.99, HBA 5, HBD 3, PSA 103, QED 0.35
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c1C(=O)N(Cc1ccccc1)CCC2.[Na+]
InChIKey: ZZQOYYBIXKGNFN-JIMLSGQQSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMGCoA reductase
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 536.64, ALogP 4.98, HBA 5, HBD 3, PSA 103, QED 0.32
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)N(C)Cc1ccccc1
InChIKey: RFUAKLVIRXPEDV-FQLXRVMXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMGCoA reductase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 586.7, ALogP 6.33, HBA 5, HBD 3, PSA 103, QED 0.17
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccc(C(c2cccc(F)c2)c2cccc(F)c2)o1)C(=O)O
InChIKey: BJWWLNLMUDKISN-GOSISDBHSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 470.48, ALogP 3.18, HBA 4, HBD 5, PSA 141.44, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccc(C(c2cccc(Cl)c2)c2cccc(Cl)c2)o1)C(=O)O
InChIKey: HOJPKYYAHGUTRJ-GOSISDBHSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 503.39, ALogP 4.21, HBA 4, HBD 5, PSA 141.44, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)o1)C(=O)O
InChIKey: LGKIITYELNYMBN-GOSISDBHSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 503.39, ALogP 4.21, HBA 4, HBD 5, PSA 141.44, QED 0.16
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc2ccccc12
InChIKey: OTJSLBRSNLJVPH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 344.46, ALogP 4.23, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C(NC1CCN(CCc2ccccc2)CC1)c1cccc2ccccc12
InChIKey: BTQGBMYNQGZVOI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 358.49, ALogP 4.28, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CC(c1ccccc1)N1CCC(NC(=O)c2cccc3ccccc23)CC1
InChIKey: ZNKBVXRAPNKVHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cloned 5HT2A receptor
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 358.49, ALogP 4.8, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): O=C(NC1CCN(CCCc2ccccc2)CC1)c1cccc2ccccc12
InChIKey: GAFMZEPGDXPRMR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 372.51, ALogP 4.67, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): CC[C@](O)(c1ccccc1)N1CCC(NC(=O)c2cccc3ccccc23)CC1
InChIKey: GZABSIWUPRMDGW-VWLOTQADSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cloned 5HT2A receptor
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 388.51, ALogP 4.29, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): O=C(NC1CCN(CCCCc2ccccc2)CC1)c1cccc2ccccc12
InChIKey: JATDEOORDLHCRO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 386.54, ALogP 5.06, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCC(NCCc2ccccc2)CC1
InChIKey: VGXBMRGDUSWYTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cloned 5HT2A receptor
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 358.49, ALogP 4.28, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: RQEOFDOXFRRFQL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 344.46, ALogP 4.23, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C(NC1CCN(CCc2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: JJJGQIPMMVJBLD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 358.49, ALogP 4.28, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CC(c1ccccc1)N1CCC(NC(=O)c2ccc3ccccc3c2)CC1
InChIKey: LVIBIBUWEMTPMC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 358.49, ALogP 4.8, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): O=C(NC1CCN(CCCc2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: OSQRDEDFKRDSTQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 372.51, ALogP 4.67, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C(NC1CCN(CCCCc2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: XYKZGGUQORZZTO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 386.54, ALogP 5.06, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): O=C(c1ccc2ccccc2c1)N1CCC(NCc2ccccc2)CC1
InChIKey: UFZKGKRQDJRANI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 344.46, ALogP 4.23, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C(c1ccc2ccccc2c1)N1CCC(NCCc2ccccc2)CC1
InChIKey: QGAJPVDMBLJLBG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 358.49, ALogP 4.28, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C(c1ccc2ccccc2c1)N1CCC(NCCCc2ccccc2)CC1
InChIKey: SMJRJQJRPAPQIH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 372.51, ALogP 4.67, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): N[C@H]1CN(c2ccccc2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: IVJVQIWMSKNSLH-KELGLJHESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 306.33, ALogP 3.43, HBA 2, HBD 1, PSA 29.26, QED 0.86
Compound (SMILES): N[C@H]1CN(c2ccccn2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: UDLMHDTUSOLAEQ-VSLILLSYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 307.32, ALogP 2.82, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): N[C@H]1CN(c2cccnc2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: NPIANEWSQVCFOL-VAGBGMFXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 307.32, ALogP 2.82, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): N[C@H]1CN(c2ccncc2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: MULCWDUWFZLOSS-VAGBGMFXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 307.32, ALogP 2.82, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): N[C@H]1CN(c2cccc(C(F)(F)F)n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: CONUNHOVKJDCQS-ZISODDOFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 375.32, ALogP 3.84, HBA 3, HBD 1, PSA 42.15, QED 0.64
Compound (SMILES): N[C@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: NNWKYDOYHZVIEK-VSLILLSYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 375.32, ALogP 3.84, HBA 3, HBD 1, PSA 42.15, QED 0.64
Compound (SMILES): N[C@H]1CN(c2cc(C(F)(F)F)ccn2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: KGUVBDXDZAZHLE-VSLILLSYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 375.32, ALogP 3.84, HBA 3, HBD 1, PSA 42.15, QED 0.64
Compound (SMILES): N[C@H]1CN(c2ncccc2C(F)(F)F)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: CADWJQWENTZAOL-HPPVRDKUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 375.32, ALogP 3.84, HBA 3, HBD 1, PSA 42.15, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C2)nc1.O=C(O)C(F)(F)F
InChIKey: GKJJOTCOSXVQNS-VAGBGMFXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 332.33, ALogP 2.69, HBA 4, HBD 1, PSA 65.94, QED 0.86
Compound (SMILES): N[C@H]1CN(c2ccncn2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: FSKFLKMPIWOAOP-ZISODDOFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 308.31, ALogP 2.22, HBA 4, HBD 1, PSA 55.04, QED 0.86
Compound (SMILES): N[C@H]1CN(c2ncccn2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: WUHQYUKVTZZZRW-ZISODDOFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 308.31, ALogP 2.22, HBA 4, HBD 1, PSA 55.04, QED 0.86
Compound (SMILES): N[C@H]1CN(c2cnccn2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: HYUBMAJOGQHBAB-ZISODDOFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 308.31, ALogP 2.22, HBA 4, HBD 1, PSA 55.04, QED 0.86
Compound (SMILES): N[C@H]1CN(c2cccnn2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: PBMDWQLXFFGJHO-ZISODDOFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 308.31, ALogP 2.22, HBA 4, HBD 1, PSA 55.04, QED 0.86
Compound (SMILES): N[C@H]1CN(c2ccc3ccccc3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: RUWXVUMRDSFFMO-WJKBNZMCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 357.38, ALogP 3.97, HBA 3, HBD 1, PSA 42.15, QED 0.71
Compound (SMILES): N[C@H]1CN(c2nccc3ccccc23)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: QDYKKTLCVVYDPC-MQZJHDQISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 357.38, ALogP 3.97, HBA 3, HBD 1, PSA 42.15, QED 0.71
Compound (SMILES): N[C@H]1CN(c2ccc3nccnc3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: GHWMAWDXJYSYFD-VSLILLSYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 359.36, ALogP 2.76, HBA 5, HBD 1, PSA 67.93, QED 0.71
Compound (SMILES): N[C@H]1CN(c2cnc3ccccc3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: WXQZKVHARJWQFP-VAGBGMFXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 358.37, ALogP 3.37, HBA 4, HBD 1, PSA 55.04, QED 0.71
Compound (SMILES): N[C@H]1CN(c2cnc3cccnc3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: AICIFSQZGFATRY-VSLILLSYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 359.36, ALogP 2.76, HBA 5, HBD 1, PSA 67.93, QED 0.71
Compound (SMILES): N[C@H]1CN(c2cnc3cncnc3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: XYPOLCNAJJWAOC-ZISODDOFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 360.34, ALogP 2.16, HBA 6, HBD 1, PSA 80.82, QED 0.71
Compound (SMILES): N[C@H]1CN(c2cnc3nccnc3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: PIEXNIGLPPKBCB-ZISODDOFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 360.34, ALogP 2.16, HBA 6, HBD 1, PSA 80.82, QED 0.71
Compound (SMILES): N[C@H]1CN(c2ccc3nc(C(F)(F)F)cn3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: XQRYIDFICUZUCC-ZISODDOFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 415.34, ALogP 3.49, HBA 5, HBD 1, PSA 59.45, QED 0.51
Compound (SMILES): N[C@H]1CN(c2ccc3nc(C(F)(F)F)nn3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: MLBRTXPPNAPIAQ-LXOGKALOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.33, ALogP 2.88, HBA 6, HBD 1, PSA 72.34, QED 0.51
Compound (SMILES): N[C@H]1CN(c2ccn3cnnc3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: ORGXTZPFPRNKMX-ZISODDOFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 348.33, ALogP 1.86, HBA 6, HBD 1, PSA 72.34, QED 0.72
Compound (SMILES): Cn1c(C2CC2)nc2ccc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)nc21.O=C(O)C(F)(F)F
InChIKey: BGYZSECUUWEALQ-KELGLJHESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 401.44, ALogP 3.58, HBA 5, HBD 1, PSA 59.97, QED 0.68
Compound (SMILES): N[C@H]1CN(c2ccc3ncnc(C4CC4)c3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: JAGNYSSSEOTDHL-KELGLJHESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 399.42, ALogP 3.64, HBA 5, HBD 1, PSA 67.93, QED 0.68
Compound (SMILES): Cc1nc2ccc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)nc2c(=O)[nH]1.O=C(O)C(F)(F)F
InChIKey: AEEYKPOJIAICFI-VSLILLSYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 389.38, ALogP 2.37, HBA 5, HBD 2, PSA 87.9, QED 0.66
Compound (SMILES): N[C@H]1CN(c2ccc3nc(=O)ccn3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: ZMZOWEYHRIPTME-VSLILLSYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 375.35, ALogP 1.83, HBA 6, HBD 1, PSA 76.52, QED 0.69
Compound (SMILES): Cc1cc(=O)n2nc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ccc2n1.O=C(O)C(F)(F)F
InChIKey: UTIMGMKFVZLQEX-VAGBGMFXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 389.38, ALogP 2.14, HBA 6, HBD 1, PSA 76.52, QED 0.68
Compound (SMILES): Cn1nc2ccc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)nn2c1=O.O=C(O)C(F)(F)F
InChIKey: KOJLEIPIQAYEJG-ZISODDOFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 378.36, ALogP 1.17, HBA 7, HBD 1, PSA 81.45, QED 0.68
Compound (SMILES): N[C@H]1CN(c2ccc3nncn3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: SURWRAFGRXAHFN-ZISODDOFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 348.33, ALogP 1.86, HBA 6, HBD 1, PSA 72.34, QED 0.72
Compound (SMILES): Cc1nnc2ccc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)nn12.O=C(O)C(F)(F)F
InChIKey: ITPLNQPRWKTJNI-VSLILLSYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 362.36, ALogP 2.17, HBA 6, HBD 1, PSA 72.34, QED 0.71
Compound (SMILES): CCc1nnc2ccc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)nn12.O=C(O)C(F)(F)F
InChIKey: UEGJNIVVDFPHAO-VSLILLSYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 376.39, ALogP 2.43, HBA 6, HBD 1, PSA 72.34, QED 0.71
Compound (SMILES): N[C@H]1CN(c2ccc3nnc(C(F)(F)F)n3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: PUTOWLFHJOVWJU-LXOGKALOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 416.33, ALogP 2.88, HBA 6, HBD 1, PSA 72.34, QED 0.51
Compound (SMILES): N[C@H]1CN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: SJQFUPOKXCOQPM-MQZJHDQISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 442.42, ALogP 3.67, HBA 6, HBD 1, PSA 72.34, QED 0.39
Compound (SMILES): O=c1cc(O)c2ccccc2[nH]1
InChIKey: HDHQZCHIXUUSMK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 161.16, ALogP 1.23, HBA 2, HBD 2, PSA 53.09, QED 0.61
Compound (SMILES): CS(=O)(=O)Cc1c(Br)c(O)c(O)c(Br)c1Br
InChIKey: UQYHDNQXPJKICE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometry based esterase assay
Measurement: Ki = 53.75 nM (pChEMBL 7.269999980926514)
Descriptors: MW 438.92, ALogP 2.93, HBA 4, HBD 2, PSA 74.6, QED 0.55
Compound (SMILES): Oc1c(O)c(Br)c(Cc2c(Br)c(O)c(O)c(Br)c2Br)c(Br)c1Br
InChIKey: AMKNSMNMEAMKDN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human recombinant PTB1B using pNPP as substrate after 3 mins
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 705.61, ALogP 6.67, HBA 4, HBD 4, PSA 80.92, QED 0.21
Compound (SMILES): Oc1c(O)c(Br)c(COCc2c(Br)c(O)c(O)c(Br)c2Br)c(Br)c1Br
InChIKey: BRLKFLGNILMDCZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at D4 receptor (unknown origin)
Measurement: EC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 735.64, ALogP 6.8, HBA 5, HBD 4, PSA 90.15, QED 0.21
Compound (SMILES): O=C(O)CC(c1ccccc1)n1ccc2cc(CCCc3ccc4c(n3)NCCC4)ccc21
InChIKey: NEBGAKBOVCHODI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alpha-v-beta-3 receptor by ELISA assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 439.56, ALogP 5.63, HBA 4, HBD 2, PSA 67.15, QED 0.37
Compound (SMILES): O=C(O)CC(c1ccccc1)n1ccc2c(CCc3ccc4c(n3)NCCC4)cccc21
InChIKey: NIGWPUUZRHIDKJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alpha-v-beta-3 receptor by ELISA assay
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 425.53, ALogP 5.24, HBA 4, HBD 2, PSA 67.15, QED 0.42
Compound (SMILES): CCCCCCCCCC(=O)N(CCN(C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIKey: WGBOXIHUWKAPDU-HSZRJFAPSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 508.68, ALogP 6.12, HBA 5, HBD 0, PSA 58.44, QED 0.25
Compound (SMILES): CCCCCCCCCC(=O)N(CCN(C)C)[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIKey: WGBOXIHUWKAPDU-QHCPKHFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.68, ALogP 6.12, HBA 5, HBD 0, PSA 58.44, QED 0.25
Compound (SMILES): COc1cc([C@@H]2[C@@H](C)[C@H](C)[C@H]2c2ccc(O)c(OC)c2)ccc1O
InChIKey: QDBUCXMBHJMGCN-HIGYNYDNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor by GR binding assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 328.41, ALogP 4.27, HBA 4, HBD 2, PSA 58.92, QED 0.88
Compound (SMILES): COc1cc([C@H]2O[C@@H](c3ccc(O)c(OC)c3)[C@H](C)[C@@H]2C)ccc1O
InChIKey: GMXMKSFJQLFOSO-JARDSOJUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor by GR binding assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 344.41, ALogP 4.2, HBA 5, HBD 2, PSA 68.15, QED 0.87
Compound (SMILES): COc1cc(C[C@@H](C)[C@H](C)Cc2ccc(O)c(OC)c2)ccc1O
InChIKey: ADFOLUXMYYCTRR-ZIAGYGMSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor by GR binding assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 330.42, ALogP 4.17, HBA 4, HBD 2, PSA 58.92, QED 0.8
Compound (SMILES): O=C(O)CC(c1cccnc1)n1ccc2c(CCc3ccc4c(n3)NCCC4)cccc21
InChIKey: WWUJBWRZVJNABY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alpha-v-beta-3 receptor by ELISA assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 426.52, ALogP 4.64, HBA 5, HBD 2, PSA 80.04, QED 0.45
Compound (SMILES): COc1cc([C@@H]2[C@@H](C)[C@H](C)[C@H]2c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O
InChIKey: VOWJIFKFNBEVKN-NHCASCSRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor by GR binding assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 412.48, ALogP 4.71, HBA 6, HBD 0, PSA 71.06, QED 0.51
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C)[C@H](C)[C@H]2c2ccc(OC)c(OC)c2)cc1OC
InChIKey: IOTXFXWARGNLEJ-WJWAULOUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor by GR binding assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 356.46, ALogP 4.87, HBA 4, HBD 0, PSA 36.92, QED 0.74
Compound (SMILES): O=C(O)CC(c1cccnc1)n1ccc2c(NCc3ccc4c(n3)NCCC4)cccc21
InChIKey: JJUSNAIQJYMGPK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alpha-v-beta-3 receptor by ELISA assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 427.51, ALogP 4.47, HBA 6, HBD 3, PSA 92.07, QED 0.4
Compound (SMILES): C=CCc1cc(-c2cccc(CC=C)c2O)ccc1O
InChIKey: VJSKNYIUULURAA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 266.34, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): N#CCCN1CCNCC1
InChIKey: MVOFPBMQTXKONX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 139.2, ALogP -0.19, HBA 3, HBD 1, PSA 39.06, QED 0.58
Compound (SMILES): N#CCCN1CCN(CCC#N)CC1
InChIKey: QXQYJEMSNUMUPO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 192.27, ALogP 0.43, HBA 4, HBD 0, PSA 54.06, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: RLJQBYDPIVYMOS-PVTUMTKLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alpha-MSH from human melanocortin 4 receptor expressed in HEK293 cells
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 1605.82
Compound (SMILES): C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: ULLDETOPZDQJRZ-YRGXULDVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alpha-MSH from human melanocortin 4 receptor expressed in HEK293 cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1698.95
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CCCc1cn(CCCCCCOC(CCC(O)C(C)CCC(O)C(C)CCC(O)C(C)C)C(C)CCC(O)C(C)CCC(O)C(C)C)nn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: NLPVBOWPCJLXNL-FGURVUBQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alpha-MSH from human melanocortin 4 receptor expressed in HEK293 cells
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 2343.93
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CCCc1cn(CCCCCCOC(CCC(C)C(O)CCC(C)C(O)CCC(OCCCCCCn2cc(CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)O)C(C)C)nn2)C(C)CCC(O)C(C)CCC(O)C(C)C)C(C)C)nn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: IOGCNWDAHAADLR-IQHWBRAFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alpha-MSH from human melanocortin 4 receptor expressed in HEK293 cells
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 4169.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CAYNQHPLZNPBIO-MNUOIFNESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alpha-MSH from human melanocortin 4 receptor expressed in HEK293 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 644.74, ALogP 0.05, HBA 7, HBD 10, PSA 256.99, QED 0.04
Compound (SMILES): C#CCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JANPUQDMECNAKF-IHZBLBIESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alpha-MSH from human melanocortin 4 receptor expressed in HEK293 cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 737.87, ALogP 0.41, HBA 7, HBD 10, PSA 265.86, QED 0.02
Compound (SMILES): CC(C)C(O)CCC(C)C(O)CCC(C)C(CCC(O)C(C)CCC(O)C(C)CCC(OCCCCCCn1cc(CCCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)C(C)C)OCCCCCCn1cc(CCCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1
InChIKey: RJOOSMZSQTYIIZ-AFVVERISSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alpha-MSH from human melanocortin 4 receptor expressed in HEK293 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 2244.9
Compound (SMILES): Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCc2ccccc2)c1
InChIKey: HFKPIILZWZGLCQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 437.93, ALogP 3.43, HBA 6, HBD 3, PSA 102.04, QED 0.49
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)c(F)c1
InChIKey: OFFWLPCVTAWCJD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 497.96, ALogP 2.85, HBA 7, HBD 5, PSA 151.91, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1F
InChIKey: ZQXGBCBLFLYMJM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 497.96, ALogP 2.85, HBA 7, HBD 5, PSA 151.91, QED 0.18
Compound (SMILES): N=C(N)c1c(O)c(F)c(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)c(F)c1F
InChIKey: VSRRLBVLXXXOPX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 549.94, ALogP 2.83, HBA 8, HBD 6, PSA 172.14, QED 0.11
Compound (SMILES): N=C(N)c1c(F)c(F)c(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)c(F)c1F
InChIKey: RDSBBUCRKDZPJU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 551.93, ALogP 3.27, HBA 7, HBD 5, PSA 151.91, QED 0.1
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2)n1-c1ccc(F)c(C(=O)O)c1
InChIKey: MPTSXDAANZBELH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 498.32, ALogP 6.77, HBA 3, HBD 1, PSA 51.46, QED 0.32
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)ccc2OCc2ccccc2)n1-c1ccc(F)c(C(=O)O)c1
InChIKey: JRMJVDKGJFBVRT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.43, ALogP 6.89, HBA 3, HBD 1, PSA 51.46, QED 0.31
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2)n1-c1ccc(F)c(C(=O)O)c1
InChIKey: UHUAUXOEBFBSLH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 487.42, ALogP 7.03, HBA 3, HBD 1, PSA 51.46, QED 0.3
Compound (SMILES): Cc1ccc(OCc2ccc(F)cc2)c(-c2ccc(C)n2-c2ccc(F)c(C(=O)O)c2)c1
InChIKey: IDVFBZMFOPWQDA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 433.45, ALogP 6.32, HBA 3, HBD 1, PSA 51.46, QED 0.39
Compound (SMILES): Cc1ccc(-c2cc(F)ccc2OCc2ccc(F)cc2)n1-c1ccc(F)c(C(=O)O)c1
InChIKey: ZUPCVYGGSFLSRG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 437.42, ALogP 6.15, HBA 3, HBD 1, PSA 51.46, QED 0.39
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2)n1-c1ccc(Cl)c(C(=O)O)c1
InChIKey: XADVOWHTLWKDFK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 514.78, ALogP 7.28, HBA 3, HBD 1, PSA 51.46, QED 0.29
Compound (SMILES): Cc1ccc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccc(F)cc2)cc1C(=O)O
InChIKey: YNGYDYOYWOAUDY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.91, ALogP 6.83, HBA 3, HBD 1, PSA 51.46, QED 0.35
Compound (SMILES): Cc1ccc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccc(F)cc2F)cc1C(=O)O
InChIKey: QFIKTTSVUQZPAH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 467.9, ALogP 6.97, HBA 3, HBD 1, PSA 51.46, QED 0.33
Compound (SMILES): Cc1ccc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)cc1C(=O)O
InChIKey: DQIWTZOJPCHLRD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 512.35, ALogP 7.08, HBA 3, HBD 1, PSA 51.46, QED 0.3
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1ccc(O)c(C(=O)O)c1
InChIKey: YQECICLGCWULIE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 514.32, ALogP 6.48, HBA 4, HBD 2, PSA 71.69, QED 0.31
Compound (SMILES): COc1ccc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)cc1C(=O)O
InChIKey: MYIPXSGTPKNZDQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 528.35, ALogP 6.78, HBA 4, HBD 1, PSA 60.69, QED 0.29
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2)n1-c1ccc(OC(F)F)c(C(=O)O)c1
InChIKey: CJXLAXOMWIDFIZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 528.35, ALogP 7.09, HBA 4, HBD 1, PSA 60.69, QED 0.27
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2)n1-c1ccc(OC(F)F)c(C(=O)O)c1
InChIKey: VMTRZIJEDVEGEK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 546.34, ALogP 7.23, HBA 4, HBD 1, PSA 60.69, QED 0.25
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1ccc(OC(F)F)c(C(=O)O)c1
InChIKey: QABXRCXETWCTJT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 564.33, ALogP 7.37, HBA 4, HBD 1, PSA 60.69, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)cc1C(=O)O
InChIKey: ALQXIMZVQPKRND-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 555.38, ALogP 6.73, HBA 4, HBD 2, PSA 80.56, QED 0.27
Compound (SMILES): Cc1c(N)cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccccc2)cc1C(=O)O
InChIKey: DVZAUXRJUZQTOP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 446.93, ALogP 6.27, HBA 4, HBD 2, PSA 77.48, QED 0.34
Compound (SMILES): Cc1c(N)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccccc2)cc1C(=O)O
InChIKey: MBSGOVKXHJOQBM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 491.39, ALogP 6.38, HBA 4, HBD 2, PSA 77.48, QED 0.31
Compound (SMILES): Cc1c(N)cc(-n2c(C)ccc2-c2cc(C(F)(F)F)ccc2OCc2ccccc2)cc1C(=O)O
InChIKey: RAVPUNLVOBWPBJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.49, ALogP 6.64, HBA 4, HBD 2, PSA 77.48, QED 0.3
Compound (SMILES): Cc1c(N)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2)cc1C(=O)O
InChIKey: VPLZMQXKEWEXGM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 509.38, ALogP 6.52, HBA 4, HBD 2, PSA 77.48, QED 0.29
Compound (SMILES): Cc1c(N)cc(-n2c(C)ccc2-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2)cc1C(=O)O
InChIKey: VJXHZDZHEPSJLA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 498.48, ALogP 6.78, HBA 4, HBD 2, PSA 77.48, QED 0.23
Compound (SMILES): Cc1ccc(OCc2ccc(F)cc2)c(-c2ccc(C)n2-c2cc(N)c(C)c(C(=O)O)c2)c1
InChIKey: BTXOWLVLHSEQDY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 444.51, ALogP 6.07, HBA 4, HBD 2, PSA 77.48, QED 0.35
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cc(C(=O)O)c2ccccc2c1
InChIKey: BYHNVNJAGUEUDK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 467.95, ALogP 7.54, HBA 3, HBD 1, PSA 51.46, QED 0.28
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2)n1-c1cc(C(=O)O)c2ccccc2c1
InChIKey: KETKAKCIHMQVBV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 512.4, ALogP 7.65, HBA 3, HBD 1, PSA 51.46, QED 0.25
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2)n1-c1cc(C(=O)O)c2ccccc2c1
InChIKey: AWMLNTVUSMLGPO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 530.39, ALogP 7.78, HBA 3, HBD 1, PSA 51.46, QED 0.24
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(=O)O)c2ccccc2c1
InChIKey: VOUHHWQIIIFWKB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 548.38, ALogP 7.92, HBA 3, HBD 1, PSA 51.46, QED 0.23