lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c2cc(Cl)c(Cl)cc2nc1[C@H]1CC[C@@]2(CC1)OC(=O)c1ccccc12
InChIKey: NVBCSZKIUGEATP-XLXQAPSUSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPYY5 receptor expressed in mouse LMtk cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.29, ALogP 5.6, HBA 4, HBD 0, PSA 44.12, QED 0.5
Compound (SMILES): COC(=O)c1ccc2[nH]c([C@H]3CC[C@@]4(CC3)OC(=O)c3ccccc34)nc2c1
InChIKey: ADTCNFSULLSHQL-MRAWUWRDSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPYY5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 376.41, ALogP 4.07, HBA 5, HBD 1, PSA 81.28, QED 0.68
Compound (SMILES): CC(C)N(CC(=O)N1CCN(c2ccncc2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: IUXMWEONGIFJKY-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 496.62, ALogP 3.68, HBA 6, HBD 0, PSA 74.57, QED 0.39
Compound (SMILES): O=C(CCNC(=O)c1nc2ccccc2n1Cc1ccccc1)Nc1ccc2cn[nH]c2c1
InChIKey: WGNIFJICFCFWKC-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 438.49, ALogP 3.72, HBA 5, HBD 3, PSA 104.7, QED 0.36
Compound (SMILES): CC(C)N(CC(=O)N1CCN(C2CCN(C)CC2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: OPQMHLKQNNIKBF-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 516.69, ALogP 3.17, HBA 6, HBD 0, PSA 64.92, QED 0.48
Compound (SMILES): O=C(NCCC(=O)N1CCN(c2ccncc2)CC1)c1nc2ccccc2n1Cc1ccccc1
InChIKey: MHYUUICKMXQDMA-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 468.56, ALogP 2.95, HBA 6, HBD 1, PSA 83.36, QED 0.45
Compound (SMILES): CCOC(=O)N1CCc2c(sc(NC(=O)Cc3ccc(OC)cc3)c2C(=O)Nc2ccc(C(=O)OC)cc2)C1
InChIKey: WPEMQEYTJQZIMT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of fluorescent pan PPAR agonist form GST-tagged human PPARalpha ligand binding domain by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 551.62, ALogP 4.49, HBA 8, HBD 2, PSA 123.27, QED 0.4
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1cc2cccc(OC)c2o1
InChIKey: VYCISUFQCRUMMD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of fluorescent pan PPAR agonist form GST-tagged human PPARalpha ligand binding domain by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 452.49, ALogP 4.15, HBA 8, HBD 2, PSA 119.48, QED 0.38
Compound (SMILES): O=C(O)c1ccc(COc2ccc3ccccc3c2/C=N/c2ccc(N3CCOCC3)cc2)cc1
InChIKey: IGNYDFRVGJRZJE-NDZAJKAJSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of fluorescent pan PPAR agonist form GST-tagged human PPARalpha ligand binding domain by FRET assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 466.54, ALogP 5.7, HBA 5, HBD 1, PSA 71.36, QED 0.35
Compound (SMILES): COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccc(OC)cc2)cc1
InChIKey: CGJFGHMFECCFSZ-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluorescent pan PPAR agonist form GST-tagged human PPARgamma ligand binding domain by FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 517.54, ALogP 3.86, HBA 7, HBD 1, PSA 114.48, QED 0.34
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UTXLSPLKQGPIPL-WXYSSXJFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membrane by liquid scintillation counting
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 1209.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: VUSRUVIDWSRKBU-POSUKJBFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membrane by liquid scintillation counting
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 1073.33
Compound (SMILES): CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(Cl)cc2)c1)C(=O)O
InChIKey: ZVCCFSVAFKRHDP-KWJZBXMYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 375.85, ALogP 4.31, HBA 4, HBD 1, PSA 68.12, QED 0.52
Compound (SMILES): CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(Br)cc2)c1)C(=O)O
InChIKey: GWSVRVKPZVYTCS-KWJZBXMYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 420.3, ALogP 4.42, HBA 4, HBD 1, PSA 68.12, QED 0.48
Compound (SMILES): CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(I)cc2)c1)C(=O)O
InChIKey: JXBCOGWVDJQERG-KWJZBXMYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 467.3, ALogP 4.26, HBA 4, HBD 1, PSA 68.12, QED 0.34
Compound (SMILES): CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: ONGCOQNJTQPHEJ-CPUXBYDOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 409.4, ALogP 4.68, HBA 4, HBD 1, PSA 68.12, QED 0.48
Compound (SMILES): CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(O)cc2)c1)C(=O)O
InChIKey: MYQBWUXUDGPVBI-ORTNRGLGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 357.41, ALogP 3.37, HBA 5, HBD 2, PSA 88.35, QED 0.53
Compound (SMILES): C[C@]1(c2ccsc2)OCC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21
InChIKey: NMFFKMGRIJPQTE-LJQANCHMSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Activity at progesterone receptor assessed as alkaline phosphatase activity in human T47D cells
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 349.42, ALogP 3.85, HBA 4, HBD 2, PSA 77.91, QED 0.74
Compound (SMILES): C[C@@]1(c2ccsc2)OCC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21
InChIKey: NMFFKMGRIJPQTE-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Activity at progesterone receptor assessed as alkaline phosphatase activity in human T47D cells
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 349.42, ALogP 3.85, HBA 4, HBD 2, PSA 77.91, QED 0.74
Compound (SMILES): CC[C@]1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21
InChIKey: MVBYGXGTVIRVQD-FQEVSTJZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor assessed as progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 363.44, ALogP 4.24, HBA 4, HBD 2, PSA 77.91, QED 0.73
Compound (SMILES): CC[C@@]1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21
InChIKey: MVBYGXGTVIRVQD-HXUWFJFHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor assessed as progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.44, ALogP 4.24, HBA 4, HBD 2, PSA 77.91, QED 0.73
Compound (SMILES): CC(=O)Nc1cccc(N(C[C@H]2CCCN2)C(=O)C(C)Oc2ccccc2Cl)c1
InChIKey: AKSBTBLEMBOTBP-KPMSDPLLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.92, ALogP 3.85, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(N(C[C@H]2CCCN2)C(=O)C(C)Oc2ccccc2Cl)cc1
InChIKey: IISXIIZLVIQRKF-KPMSDPLLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 415.92, ALogP 3.85, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CC(Oc1ccccc1Cl)C(=O)N(C[C@H]1CCCN1)c1ccccc1Cl
InChIKey: XBBCZMFKAXTMBX-YSSOQSIOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 >= 10 nM (pChEMBL 8)
Descriptors: MW 393.31, ALogP 4.55, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CC(Oc1ccccc1Cl)C(=O)N(C[C@H]1CCCN1)c1cccc(Cl)c1
InChIKey: LRHIFNYSHGEQAX-BZSJEYESSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 393.31, ALogP 4.55, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CC(Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCCN1)c1ccccc1
InChIKey: HBWJRNJXHBRNHU-OMOCHNIRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 358.87, ALogP 3.89, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): Nc1ncc(NC(=O)c2c(Cl)ccc3c(Nc4cccc(C(F)(F)F)c4)noc23)cn1
InChIKey: JQQIXSUDXIHIJC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 448.79, ALogP 4.87, HBA 7, HBD 3, PSA 118.96, QED 0.41
Compound (SMILES): CC(=O)Nc1ncc(NC(=O)c2c(Cl)ccc3c(Nc4cccc(C(F)(F)F)c4)noc23)cn1
InChIKey: ALMLNCLAVUOCSW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 490.83, ALogP 5.24, HBA 7, HBD 3, PSA 122.04, QED 0.35
Compound (SMILES): O=C(Nc1cccnc1)c1c(Cl)ccc2c(Nc3cccc(C(F)(F)F)c3)noc12
InChIKey: ZKNGADHMFWSYGS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 432.79, ALogP 5.89, HBA 5, HBD 2, PSA 80.05, QED 0.42
Compound (SMILES): O=C(Nc1cnc(Cl)nc1)c1c(Cl)ccc2c(Nc3cccc(C(F)(F)F)c3)noc12
InChIKey: AMTNQPFTJJDLTI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.22, ALogP 5.94, HBA 6, HBD 2, PSA 92.94, QED 0.36
Compound (SMILES): COC(=O)c1cc2[nH]c([C@H]3CC[C@@]4(CC3)OC(=O)c3ccccc34)nc2cc1Cl
InChIKey: IHZYHFJFEHDQPT-ZCNVGUKTSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPYY5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 410.86, ALogP 4.73, HBA 5, HBD 1, PSA 81.28, QED 0.62
Compound (SMILES): COC(=O)c1ccc2[nH]c([C@H]3CC[C@@]4(CC3)OC(=O)c3ccccc34)nc2c1Cl
InChIKey: ZEZRKNXUDFBGQI-ZCNVGUKTSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPYY5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 410.86, ALogP 4.73, HBA 5, HBD 1, PSA 81.28, QED 0.62
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cc(-c5nnco5)ccc4[nH]3)CC2)c2ccccc21
InChIKey: QZIXVISETJLATJ-MRAWUWRDSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPYY5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 386.41, ALogP 4.34, HBA 6, HBD 1, PSA 93.9, QED 0.52
Compound (SMILES): Cc1nnc(-c2ccc3[nH]c([C@H]4CC[C@@]5(CC4)OC(=O)c4ccccc45)nc3c2)o1
InChIKey: PZBREWORDFEWJT-RJSOSXLCSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPYY5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 400.44, ALogP 4.64, HBA 6, HBD 1, PSA 93.9, QED 0.49
Compound (SMILES): CN1CCC(N2CCN(C(=O)CCNC(=O)c3nc4ccccc4n3Cc3ccccc3)CC2)CC1
InChIKey: CCDPIPBMPBOSKQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 488.64, ALogP 2.44, HBA 6, HBD 1, PSA 73.71, QED 0.55
Compound (SMILES): CN(Cc1ccc(C2=NCCN2)cc1)C(=O)CCNC(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: RTGZGGMIBCDDAZ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 494.6, ALogP 3.21, HBA 6, HBD 2, PSA 91.62, QED 0.37
Compound (SMILES): O=C(c1nc2ccccc2n1Cc1ccccc1)N1CCC(C(=O)N2CCN(c3ccncc3)CC2)CC1
InChIKey: JTXJODQXRHMMBE-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 2311 nM (pChEMBL 5.639999866485596)
Descriptors: MW 508.63, ALogP 3.68, HBA 6, HBD 0, PSA 74.57, QED 0.41
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@](C)(CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: WVKCHDVKWXSAMH-QIMBRPPISA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to recombinant Grb2 SH2 domain by surface plasmon resonance analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 936.05, ALogP -2.21, HBA 13, HBD 12, PSA 384.71, QED 0.09
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@](C)(CCCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: MFSVYGGMRQNUNU-KWAGMYHTSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to recombinant Grb2 SH2 domain by surface plasmon resonance analysis
Measurement: IC50 = 60700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 950.08, ALogP -1.82, HBA 13, HBD 12, PSA 384.71, QED 0.09
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@](C)(CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: WVKCHDVKWXSAMH-JRLFFDIGSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to recombinant Grb2 SH2 domain by surface plasmon resonance analysis
Measurement: IC50 = 60500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 936.05, ALogP -2.21, HBA 13, HBD 12, PSA 384.71, QED 0.09
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@](C)(CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)c(N)c2)NC1=O
InChIKey: UPDYXBNIGCRVRH-SCLMUVDBSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to recombinant Grb2 SH2 domain by surface plasmon resonance analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 951.07, ALogP -2.62, HBA 14, HBD 13, PSA 410.73, QED 0.07
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@](C)(CCCC(=O)O)NC(=O)[C@H](Cc2ccc(O)c(N)c2)NC1=O
InChIKey: IVVFLCYFHQUBJM-UFWUBRIUSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to recombinant Grb2 SH2 domain by surface plasmon resonance analysis
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 995.08, ALogP -3.31, HBA 15, HBD 14, PSA 448.03, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CC(C(=O)O)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)c(N)c1)C(=O)N[C@@](C)(CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: ZZEDSXVXZQRBIG-BFIFYPHRSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to recombinant Grb2 SH2 domain by surface plasmon resonance analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 738.75, ALogP -3.38, HBA 12, HBD 12, PSA 386.75, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccc(O)c(N)c1)C(=O)N[C@@](C)(CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: NTWIIPXPRFWSTH-YZVZLXLVSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to recombinant Grb2 SH2 domain by surface plasmon resonance analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 961, ALogP 0.2, HBA 13, HBD 12, PSA 399.06, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccc(O)c(CCC(=O)O)c1)C(=O)N[C@@](C)(CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: NDTISLMXNHNWFZ-ZLICEJRNSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to recombinant Grb2 SH2 domain by surface plasmon resonance analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 988.06, ALogP 1.72, HBA 12, HBD 11, PSA 373.04, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccc(O)c(N)c1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(N)=O)CCCCC1
InChIKey: PIVVHTMTNRIPFL-BQYLNSIHSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to recombinant Grb2 SH2 domain by surface plasmon resonance analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 913.04, ALogP 2.36, HBA 11, HBD 10, PSA 324.46, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccc(O)c(N)c1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(N)=O)CCCCC1
InChIKey: NHODJGBYZJPOMD-ZYADHFCISA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to recombinant Grb2 SH2 domain by surface plasmon resonance analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 943.02, ALogP 1.28, HBA 12, HBD 11, PSA 361.76, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@](C)(CCCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccc(O)c(N)c1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(N)=O)CCCCC1
InChIKey: YHRZCHZWBKUSSM-NBINMNPFSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to recombinant Grb2 SH2 domain by surface plasmon resonance analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 927.07, ALogP 2.75, HBA 11, HBD 10, PSA 324.46, QED 0.05
Compound (SMILES): CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(OS(C)(=O)=O)cc2)c1)C(=O)O
InChIKey: KTBRVDGWQNIOAO-QCBCRBAMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 435.5, ALogP 3, HBA 7, HBD 1, PSA 111.49, QED 0.33
Compound (SMILES): CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(OC)cc2)c1)C(=O)O
InChIKey: JUZATUUCGGQIOT-QCBCRBAMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 371.43, ALogP 3.67, HBA 5, HBD 1, PSA 77.35, QED 0.51
Compound (SMILES): CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(C(C)(C)C)cc2)c1)C(=O)O
InChIKey: YNLLYXSXZYBJED-ALAMRGAJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 397.52, ALogP 4.96, HBA 4, HBD 1, PSA 68.12, QED 0.48
Compound (SMILES): CCO[C@@H](Cc1cccc(C2=NOC(c3ccc(F)cc3)C2)c1)C(=O)O
InChIKey: SHEXHMGVCDIUNB-GGYWPGCISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 357.38, ALogP 3.72, HBA 4, HBD 1, PSA 68.12, QED 0.82
Compound (SMILES): CCO[C@@H](Cc1cccc(C2=NOC(c3ccc(Br)cc3)C2)c1)C(=O)O
InChIKey: YPGXXPHPVGKPLW-GGYWPGCISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 418.29, ALogP 4.35, HBA 4, HBD 1, PSA 68.12, QED 0.73
Compound (SMILES): Clc1cc(CCN2CCN(c3ccccc3)CC2)cc2[nH]cnc12
InChIKey: CJXJDSLDIVGNBF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 340.86, ALogP 3.58, HBA 3, HBD 1, PSA 35.16, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCc2cc(Cl)c3nc[nH]c3c2)CC1
InChIKey: DPEPWTDRWMJSAM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 370.88, ALogP 3.59, HBA 4, HBD 1, PSA 44.39, QED 0.75
Compound (SMILES): Cc1ccc(CN(C)CCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1C
InChIKey: LAXUCYFTRUFSCD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H] (+)-pentazocine from sigma 1 receptor in rat liver homogenate
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 400.54, ALogP 6.45, HBA 2, HBD 0, PSA 8.17, QED 0.35
Compound (SMILES): CN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)Cc1ccccc1
InChIKey: GFPJIQLIEHQMSJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H] (+)-pentazocine from sigma 1 receptor in rat liver homogenate
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 386.51, ALogP 6.22, HBA 2, HBD 0, PSA 8.17, QED 0.33
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12
InChIKey: VWJYWGYJIDQUEG-DKDOXNMLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP as substrate assessed as reduction in p-nitrophenol release incubated for 30 mins by absorbance based analysis
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 362.42, ALogP 1.98, HBA 6, HBD 2, PSA 93.06, QED 0.45
Compound (SMILES): CC(=O)Nc1cccc(N(C[C@H]2CCCN2)C(=O)C(C)Oc2cccc(Cl)c2)c1
InChIKey: MMWQSRBMLKJUGB-XCWJXAQQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 415.92, ALogP 3.85, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(N(C[C@H]2CCCN2)C(=O)C(C)Oc2cccc(Cl)c2)cc1
InChIKey: QRXMVMCRSAGBBI-XCWJXAQQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 415.92, ALogP 3.85, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CC(Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCCN1)c1ccccc1Cl
InChIKey: BETBBRQIGQOQCK-BZSJEYESSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 393.31, ALogP 4.55, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CC(Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCCN1)c1cccc(Cl)c1
InChIKey: PWNHDVZZHWUYBN-FBMWCMRBSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.31, ALogP 4.55, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CC(Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCCN1)c1ccc(Cl)cc1
InChIKey: ZJDUWSIAAZAEMD-FBMWCMRBSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 393.31, ALogP 4.55, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): O=[As]([O-])([O-])c1ccccc1.[Na+].[Na+]
InChIKey: IDQWLYXYOJVSLB-UHFFFAOYSA-L
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 by CO2 hydration reaction
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 202.04
Compound (SMILES): Cc1nc(-c2ccc3[nH]c([C@H]4CC[C@@]5(CC4)OC(=O)c4ccccc45)nc3c2)no1
InChIKey: MCZKHQJCBIKESW-RJSOSXLCSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPYY5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 400.44, ALogP 4.64, HBA 6, HBD 1, PSA 93.9, QED 0.49
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cc(-c5noc(C(F)(F)F)n5)ccc4[nH]3)CC2)c2ccccc21
InChIKey: FHCADCMGOCLSAT-ZCNVGUKTSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPYY5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 454.41, ALogP 5.36, HBA 6, HBD 1, PSA 93.9, QED 0.41
Compound (SMILES): Cn1nnc(-c2ccc3[nH]c([C@H]4CC[C@@]5(CC4)OC(=O)c4ccccc45)nc3c2)n1
InChIKey: QDWQZAOLQXFPAV-MRAWUWRDSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPYY5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 400.44, ALogP 3.48, HBA 7, HBD 1, PSA 98.58, QED 0.52
Compound (SMILES): COC(=O)c1cc2[nH]c([C@H]3CC[C@]4(CC3)OC(=O)c3ccccc34)nc2cc1Cl
InChIKey: IHZYHFJFEHDQPT-LMRGUYSOSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPYY5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.86, ALogP 4.73, HBA 5, HBD 1, PSA 81.28, QED 0.62
Compound (SMILES): CN1CCC(N2CCN(C(=O)C3CCN(C(=O)c4nc5ccccc5n4Cc4ccccc4)CC3)CC2)CC1
InChIKey: ZBCHGVJFUSYOMJ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 4021 nM (pChEMBL 5.400000095367432)
Descriptors: MW 528.7, ALogP 3.18, HBA 6, HBD 0, PSA 64.92, QED 0.51
Compound (SMILES): CN(Cc1ccc(C2=NCCN2)cc1)C(=O)C1CCN(C(=O)c2nc3ccccc3n2Cc2ccccc2)CC1
InChIKey: WWWSJUJRVKJWBV-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 534.66, ALogP 3.95, HBA 6, HBD 1, PSA 82.83, QED 0.39
Compound (SMILES): O=C([C@H]1CCCN1C(=O)c1nc2ccccc2n1Cc1ccccc1)N1CCN(c2ccncc2)CC1
InChIKey: BNFHYHIGCYLQMP-AREMUKBSSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 4074 nM (pChEMBL 5.389999866485596)
Descriptors: MW 494.6, ALogP 3.43, HBA 6, HBD 0, PSA 74.57, QED 0.43
Compound (SMILES): CN(C)CCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.[I-]
InChIKey: YYZOYVBFICWNGM-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MCF7 cells by cell-free telomerase repeat amplification protocol assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 333.46, ALogP 3.66, HBA 2, HBD 2, PSA 34.94, QED 0.43
Compound (SMILES): CCN(CC)CCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.[I-]
InChIKey: CEMNFRSJXMBOFZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MCF7 cells by cell-free telomerase repeat amplification protocol assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 361.51, ALogP 4.44, HBA 2, HBD 2, PSA 34.94, QED 0.38
Compound (SMILES): CCO[C@@H](Cc1cccc(C2=NOC(c3ccc(I)cc3)C2)c1)C(=O)O
InChIKey: MEYWXOFHDKSPPL-GGYWPGCISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 465.29, ALogP 4.19, HBA 4, HBD 1, PSA 68.12, QED 0.62
Compound (SMILES): CCO[C@@H](Cc1cccc(C2=NOC(c3ccc(O)cc3)C2)c1)C(=O)O
InChIKey: FWRDAAGGAAIUDI-GGYWPGCISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 355.39, ALogP 3.29, HBA 5, HBD 2, PSA 88.35, QED 0.8
Compound (SMILES): CCO[C@@H](Cc1cccc(C2=NOC(c3ccc(OS(C)(=O)=O)cc3)C2)c1)C(=O)O
InChIKey: JNPBOHQFVOEQCH-ANYOKISRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 433.48, ALogP 2.92, HBA 7, HBD 1, PSA 111.49, QED 0.61
Compound (SMILES): CCO[C@@H](Cc1cccc(C2=NOC(c3ccc(OC)cc3)C2)c1)C(=O)O
InChIKey: MHNZLJLTXWIQEE-ANYOKISRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 369.42, ALogP 3.59, HBA 5, HBD 1, PSA 77.35, QED 0.77
Compound (SMILES): CCO[C@@H](Cc1cccc(C2=NOC(c3ccc(C(C)(C)C)cc3)C2)c1)C(=O)O
InChIKey: MNWORBKQJXPNSN-KEKNWZKVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 395.5, ALogP 4.88, HBA 4, HBD 1, PSA 68.12, QED 0.73
Compound (SMILES): Clc1ccccc1N1CCN(CCc2cc(Cl)c3nc[nH]c3c2)CC1
InChIKey: DQJJHGLWMUCFCC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 375.3, ALogP 4.23, HBA 3, HBD 1, PSA 35.16, QED 0.74
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCc3cc(Cl)c4nc[nH]c4c3)CC2)c1
InChIKey: RPQRWAWADINQQE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 408.86, ALogP 4.6, HBA 3, HBD 1, PSA 35.16, QED 0.68
Compound (SMILES): Clc1cc(CCN2CCN(c3ncccn3)CC2)cc2[nH]cnc12
InChIKey: CULFPNBQRAJNAL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 342.83, ALogP 2.37, HBA 5, HBD 1, PSA 60.94, QED 0.79
Compound (SMILES): Brc1cc(CCN2CCN(c3ccccc3)CC2)cc2[nH]cnc12
InChIKey: FNBRMLSEYFMCPO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 385.31, ALogP 3.69, HBA 3, HBD 1, PSA 35.16, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCc2cc(Br)c3nc[nH]c3c2)CC1
InChIKey: KWGRVVZSKCENNC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 415.33, ALogP 3.7, HBA 4, HBD 1, PSA 44.39, QED 0.69
Compound (SMILES): CN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)Cc1cccc(Cl)c1
InChIKey: ARLMKABBSWRRSN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H] (+)-pentazocine from sigma 1 receptor in rat liver homogenate
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 420.96, ALogP 6.88, HBA 2, HBD 0, PSA 8.17, QED 0.28
Compound (SMILES): CC(=O)Nc1ccc(N(C[C@H]2CCCN2)C(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1
InChIKey: QRXMVMCRSAGBBI-DNVCBOLYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 415.92, ALogP 3.85, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(N(C[C@H]2CCCN2)C(=O)[C@H](C)Oc2cccc(Cl)c2)cc1
InChIKey: QRXMVMCRSAGBBI-HNAYVOBHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 415.92, ALogP 3.85, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): C[C@@H](Oc1cccc(Cl)c1)C(=O)N(Cc1ccccc1)C[C@H]1CCCN1
InChIKey: ONEBFVOLCNKTSV-VQIMIIECSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 372.9, ALogP 3.89, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1)C(=O)N(Cc1ccccc1)C[C@H]1CCCN1
InChIKey: ONEBFVOLCNKTSV-QFBILLFUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 372.9, ALogP 3.89, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): Cc1ccccc1CN(C[C@H]1CCCN1)C(=O)[C@@H](C)Oc1cccc(Cl)c1
InChIKey: BQEIZLKZBLOQNR-YLJYHZDGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 386.92, ALogP 4.2, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): Cc1nnc(-c2ccc3[nH]c([C@H]4CC[C@]5(CC4)OC(=O)c4ccccc45)nc3c2)o1
InChIKey: PZBREWORDFEWJT-GPCKLQJOSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPYY5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 400.44, ALogP 4.64, HBA 6, HBD 1, PSA 93.9, QED 0.49
Compound (SMILES): CN1CCC(N2CCN(C(=O)[C@H]3CCCN3C(=O)c3nc4ccccc4n3Cc3ccccc3)CC2)CC1
InChIKey: PMIBGRJDGXGXSR-HHHXNRCGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 3219 nM (pChEMBL 5.489999771118164)
Descriptors: MW 514.67, ALogP 2.93, HBA 6, HBD 0, PSA 64.92, QED 0.52
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)c1nc2ccccc2n1Cc1ccccc1)N1CCN(c2ccncc2)CC1
InChIKey: BNFHYHIGCYLQMP-SANMLTNESA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 494.6, ALogP 3.43, HBA 6, HBD 0, PSA 74.57, QED 0.43
Compound (SMILES): CN1CCC(N2CCN(C(=O)[C@@H]3CCCN3C(=O)c3nc4ccccc4n3Cc3ccccc3)CC2)CC1
InChIKey: PMIBGRJDGXGXSR-MHZLTWQESA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 514.67, ALogP 2.93, HBA 6, HBD 0, PSA 64.92, QED 0.52
Compound (SMILES): CN(C)CCCNc1c2ccccc2[n+](C)c2c1oc1ccccc12.[I-]
InChIKey: BRLOKQJTDVMMDS-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MCF7 cells by cell-free telomerase repeat amplification protocol assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 334.44, ALogP 3.93, HBA 3, HBD 1, PSA 32.29, QED 0.44
Compound (SMILES): CCO[C@@H](Cc1cccc(C2=NOC(Cc3ccccc3)C2)c1)C(=O)O
InChIKey: RMJMVMTVRSFGAV-IJHRGXPZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 353.42, ALogP 3.45, HBA 4, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CCO[C@@H](Cc1cccc(C2=NOC(CCc3ccccc3)C2)c1)C(=O)O
InChIKey: HAMXNMHJIWXEJM-QWAKEFERSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 367.45, ALogP 3.84, HBA 4, HBD 1, PSA 68.12, QED 0.73
Compound (SMILES): CCO[C@H](Cc1cccc(C2=NOC(Cc3ccccc3)C2)c1)C(=O)O
InChIKey: RMJMVMTVRSFGAV-ROPPNANJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 353.42, ALogP 3.45, HBA 4, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): Clc1ccccc1N1CCN(CCc2cc(Br)c3nc[nH]c3c2)CC1
InChIKey: AYZUYABVTNTHBQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 419.75, ALogP 4.34, HBA 3, HBD 1, PSA 35.16, QED 0.68
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCc3cc(Br)c4nc[nH]c4c3)CC2)c1
InChIKey: GQNHHRRYMYSEDV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 453.31, ALogP 4.71, HBA 3, HBD 1, PSA 35.16, QED 0.62
Compound (SMILES): Brc1cc(CCN2CCN(c3ncccn3)CC2)cc2[nH]cnc12
InChIKey: RVUFQKDCHBQVDR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 387.29, ALogP 2.48, HBA 5, HBD 1, PSA 60.94, QED 0.75
Compound (SMILES): c1ccc(N2CCN(CCc3ccc4nc[nH]c4c3)CC2)cc1
InChIKey: ZEPZMRXUVAISFZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 306.41, ALogP 2.93, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3nc[nH]c3c2)CC1
InChIKey: MABBJSRQVWEFLK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]Spiperone from dopamine D2 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 336.44, ALogP 2.94, HBA 4, HBD 1, PSA 44.39, QED 0.78
Compound (SMILES): O=C1NCc2cccc(-c3ccc[nH]3)c21
InChIKey: WKRPBUDNPJYGTO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 198.22, ALogP 1.93, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): CN1Cc2cccc(-c3cccn3C(=O)OC(C)(C)C)c2C1=O
InChIKey: VVCZDXMJKPHACT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.37, ALogP 3.52, HBA 4, HBD 0, PSA 51.54, QED 0.81
Compound (SMILES): CCN1CCN(CCCOc2ccc3[nH]c(-c4cccc5c4C(=O)NC5)cc3c2)CC1
InChIKey: YUDPJZYRAIXXMD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 418.54, ALogP 3.48, HBA 4, HBD 2, PSA 60.6, QED 0.58
Compound (SMILES): O=C1NCc2cccc(-c3cc4cc(OCCCN5CCC(O)CC5)ccc4[nH]3)c21
InChIKey: XFVLOFSAMRZDHH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 405.5, ALogP 3.3, HBA 4, HBD 3, PSA 77.59, QED 0.55
Compound (SMILES): Cc1ccccc1CN(C[C@H]1CCCN1)C(=O)[C@H](C)Oc1cccc(Cl)c1
InChIKey: BQEIZLKZBLOQNR-FXAWDEMLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 386.92, ALogP 4.2, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CCC(Oc1ccccc1)C(=O)N(C[C@H]1CCCN1)c1cccc(-c2ccccc2)c1OC
InChIKey: ZETDKYWPINQKEO-FPSALIRRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 444.58, ALogP 5.3, HBA 4, HBD 1, PSA 50.8, QED 0.49
Compound (SMILES): CN1C(=O)C2C(N=C(/C=C/c3cccc(Cl)c3)N2C)N(C)C1=O
InChIKey: SIKKJYKLUJCDNQ-BQYQJAHWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from Sprague-Dawley rat adenosine A2A receptor by scintillation counting
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 332.79, ALogP 1.92, HBA 4, HBD 0, PSA 56.22, QED 0.83
Compound (SMILES): CN1C(=O)C2C(N=C(/C=C/c3cccc(Br)c3)N2C)N(C)C1=O
InChIKey: QOHOUMPHJONRCD-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of monoamine oxidase B
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 377.24, ALogP 2.02, HBA 4, HBD 0, PSA 56.22, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C[C@H](O)[C@@H](CC(C)C)CN1CC2
InChIKey: WEQLWGNDNRARGE-XIRDDKMYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting
Measurement: Ki = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 319.45, ALogP 3.03, HBA 4, HBD 1, PSA 41.93, QED 0.93