lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCCC[C@@H](CCN)SC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YETXSQDQSWLLJR-URQYDQELSA-N
Target: Spermidine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P19623
Assay: Compound was evaluated for the inhibition of Spermidine synthase from Escherichia coli and expressed as I50 in uM
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 425.56, ALogP 0, HBA 11, HBD 5, PSA 171.35, QED 0.31
Compound (SMILES): Nc1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1
InChIKey: NYHBQMYGNKIUIF-FTWQFJAYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV NS5B-mediated RNA synthesis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.24, ALogP -2.27, HBA 10, HBD 5, PSA 159.77, QED 0.41
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]
InChIKey: XIUIJLHMXJPJKE-INDMIFKZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition towards HIV-reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 547.47, ALogP 1.78, HBA 9, HBD 4, PSA 213.5, QED 0.1
Compound (SMILES): CS(=O)(=O)N1CCCC(CN(C(=O)Nc2ccc(F)c(Cl)c2)C2CC[C@]3(c4cccc(C#N)c4)CC3C2)C1
InChIKey: DTGDYBWBRPEFSE-CRMINEBCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 210.86 nM (pChEMBL 6.679999828338623)
Descriptors: MW 559.11, ALogP 5.37, HBA 4, HBD 1, PSA 93.51, QED 0.52
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)cc23)c1
InChIKey: YCWQPLWJFDQDCJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 487.49, ALogP 5.24, HBA 5, HBD 2, PSA 111.53, QED 0.35
Compound (SMILES): CC[C@@H](C)CNC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)C(C(=O)COc1ccccc1)C(O)C(=O)[O-])C(C)C.[Na+]
InChIKey: MCAJAAZJJXNPQY-MFRZSPLFSA-M
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 6
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 550.69, ALogP 2.41, HBA 7, HBD 5, PSA 162.26, QED 0.17
Compound (SMILES): CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)[O-])cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCCC(=O)NCCCCCC(=O)NC23CC4(CCC=O)CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)[O-])C(=O)O)C(=O)O)(CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(C4)C2)C3)c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].[Na+]
InChIKey: HMCKLEATIRFDRE-MJJKHTQCSA-J
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells assessed as cell surface binding in Tris-buffered saline buffer
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 2036.22
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)OCC(=O)N(CC)CC)n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[n-]n1.[K+]
InChIKey: AVZKEGWHBPQYRD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 589.1, ALogP 5.08, HBA 9, HBD 1, PSA 123.82, QED 0.2
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)OCC)n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[n-]n1.[K+]
InChIKey: ZAGYHJYDLBVEMP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 503.99, ALogP 5.23, HBA 8, HBD 1, PSA 103.51, QED 0.28
Compound (SMILES): [BH3-]P(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: YNXAXDBVCCAGJV-YTHFAPLWSA-K
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49651
Assay: Agonists activity was evaluated by release of [Ca2+] release of HEK 293 cells stably transfected with rat-brain P2Y purinoceptor 1 (P2Y1-R)
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 537.45
Compound (SMILES): CNS(=O)(=O)c1ccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c2c1
InChIKey: SGJMKRKHEPKFOX-LJQANCHMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 489, ALogP 1.41, HBA 7, HBD 2, PSA 121.52, QED 0.54
Compound (SMILES): CC1=CC(=O)C(C(C)C)=C/C1=C(\c1cc(C(C)C)c(OP(=O)([O-])[O-])cc1C)c1ccccc1C(=O)O.[Na+].[Na+]
InChIKey: IWZGJYRQXRFFQZ-AORMABMESA-L
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 510.52, ALogP 6.2, HBA 4, HBD 3, PSA 121.13, QED 0.38
Compound (SMILES): COc1ccc([C@@H](O)[C@@H](C)Oc2ccc([C@@H]3O[C@@H](c4ccc(O[C@H](C)[C@H](O)c5ccc(OC)c(OC)c5)c(OC)c4)[C@H](C)[C@H]3C)cc2O)cc1OC
InChIKey: BHSIFEWQADUTCG-JWRMDVFFSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q61221
Assay: Inhibition of CoCl2-induced HIF1alpha expression in mouse 4T1 cells transfected with oxygen-dependent-degradation domain of HIFalpha by luciferase reporter gene assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 718.84, ALogP 7.52, HBA 11, HBD 3, PSA 134.53, QED 0.11
Compound (SMILES): N=C(N)NCCCCNC(=O)[C@]1(O)[C@H](Cc2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCNC(=N)N
InChIKey: FWIZAEZOEFOBCD-UKOABYEESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat cerebella nNOS synthase assessed as [3H]arginine to [3H]citrulline conversion by microbeta scintillation counting
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 802.57, ALogP 2.48, HBA 6, HBD 11, PSA 245.25, QED 0.05
Compound (SMILES): N=C(N)NCCCCNC(=O)[C@@]1(O)[C@H](Cc2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCNC(=N)N
InChIKey: FWIZAEZOEFOBCD-LGBXHZPNSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat cerebella nNOS synthase assessed as [3H]arginine to [3H]citrulline conversion by microbeta scintillation counting
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 802.57, ALogP 2.48, HBA 6, HBD 11, PSA 245.25, QED 0.05
Compound (SMILES): CN(C)[C@@H]1CCCC[C@H]1N(C)CC(=O)N1c2ccccc2NC(=O)c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: HRTBCTVVOSBTBF-XZHZQXPNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M1 receptor expressed in CHOK1 cells
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 406.53, ALogP 3.72, HBA 4, HBD 1, PSA 55.89, QED 0.84
Compound (SMILES): CN(C)[C@H]1CCCC[C@@H]1N(C)CC(=O)N1c2ccccc2NC(=O)c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: HRTBCTVVOSBTBF-IXOXMDGESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M1 receptor expressed in CHOK1 cells
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 406.53, ALogP 3.72, HBA 4, HBD 1, PSA 55.89, QED 0.84
Compound (SMILES): CN(C)[C@@H]1CCCC[C@@H]1N(C)CC(=O)N1c2ccccc2NC(=O)c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: HRTBCTVVOSBTBF-ZZYOSWMOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M1 receptor expressed in CHOK1 cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 406.53, ALogP 3.72, HBA 4, HBD 1, PSA 55.89, QED 0.84
Compound (SMILES): CN(C)[C@H]1CCCC[C@H]1N(C)CC(=O)N1c2ccccc2NC(=O)c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: HRTBCTVVOSBTBF-VSIGASKDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M1 receptor expressed in CHOK1 cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 406.53, ALogP 3.72, HBA 4, HBD 1, PSA 55.89, QED 0.84
Compound (SMILES): CCC(O)(CC)CSC(C)C1=CCC2/C(=C/C=C3C[C@@H](O)C(OCCO)[C@H](O)C3)CCC[C@]12C
InChIKey: DUIYWCMQVXJTIP-OEWMFQHESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P48281
Assay: Increase in mouse VDR-mediated transcriptional activity in african green monkey COS7 cells after 24 hrs by luciferase assay
Measurement: EC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 494.74, ALogP 4.54, HBA 6, HBD 4, PSA 90.15, QED 0.33
Compound (SMILES): CCCOC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)C(C(C)SCCC(O)(CC)CC)=CCC23)C[C@H]1O
InChIKey: CHNJOXLNJDKDEF-SNUJVYOUSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P48281
Assay: Increase in mouse VDR-mediated transcriptional activity in african green monkey COS7 cells after 24 hrs by luciferase assay
Measurement: EC50 = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 506.79, ALogP 6.35, HBA 5, HBD 3, PSA 69.92, QED 0.28
Compound (SMILES): CCCOC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)C(C(C)SCCC(O)(CC)CC)=CCC23)C[C@H]1O
InChIKey: CHNJOXLNJDKDEF-AYQAILHHSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P48281
Assay: Increase in mouse VDR-mediated transcriptional activity in african green monkey COS7 cells after 24 hrs by luciferase assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 506.79, ALogP 6.35, HBA 5, HBD 3, PSA 69.92, QED 0.28
Compound (SMILES): CCCOC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)C(C(C)SCCCC(O)(CC)CC)=CCC23)C[C@H]1O
InChIKey: NQFOMGQNJLTALY-REWDWJTGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P48281
Assay: Increase in mouse VDR-mediated transcriptional activity in african green monkey COS7 cells after 24 hrs by luciferase assay
Measurement: EC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 520.82, ALogP 6.74, HBA 5, HBD 3, PSA 69.92, QED 0.2
Compound (SMILES): CCCOC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)C(C(C)SCCCC(O)(CC)CC)=CCC23)C[C@H]1O
InChIKey: NQFOMGQNJLTALY-WYOIEXKUSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P48281
Assay: Increase in mouse VDR-mediated transcriptional activity in african green monkey COS7 cells after 24 hrs by luciferase assay
Measurement: EC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 520.82, ALogP 6.74, HBA 5, HBD 3, PSA 69.92, QED 0.2
Compound (SMILES): CCC(O)(CC)CSC(C)C1=CCC2/C(=C/C=C3C[C@@H](O)C(=CCO)[C@H](O)C3)CCC[C@]12C
InChIKey: PIRFBNFXEQEXIT-KFKWSYAFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P48281
Assay: Increase in mouse VDR-mediated transcriptional activity in african green monkey COS7 cells after 24 hrs by luciferase assay
Measurement: EC50 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 476.72, ALogP 5.08, HBA 5, HBD 4, PSA 80.92, QED 0.37
Compound (SMILES): CCC(O)(CC)CSC(C)C1=CCC2/C(=C/C=C3C[C@@H](O)C(=CCO)[C@H](O)C3)CCC[C@]12C
InChIKey: PIRFBNFXEQEXIT-LHVHQOAJSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P48281
Assay: Increase in mouse VDR-mediated transcriptional activity in african green monkey COS7 cells after 24 hrs by luciferase assay
Measurement: EC50 = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 476.72, ALogP 5.08, HBA 5, HBD 4, PSA 80.92, QED 0.37
Compound (SMILES): CCC(O)(CC)CSC(C)C1=CCC2/C(=C/C=C3C[C@@H](O)C(C)(O)[C@H](O)C3)CCC[C@]12C
InChIKey: QTIVANCGWUMBSQ-UAYOZDSVSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P48281
Assay: Increase in mouse VDR-mediated transcriptional activity in african green monkey COS7 cells after 24 hrs by luciferase assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 464.71, ALogP 4.92, HBA 5, HBD 4, PSA 80.92, QED 0.4
Compound (SMILES): CCC(O)(CC)CSC(C)C1=CCC2/C(=C/C=C3C[C@@H](O)C(C)(O)[C@H](O)C3)CCC[C@]12C
InChIKey: QTIVANCGWUMBSQ-HDJKCGRESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P48281
Assay: Increase in mouse VDR-mediated transcriptional activity in african green monkey COS7 cells after 24 hrs by luciferase assay
Measurement: EC50 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 464.71, ALogP 4.92, HBA 5, HBD 4, PSA 80.92, QED 0.4
Compound (SMILES): C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@H](CCC(N)=O)CC2)cc1)C(F)(F)F
InChIKey: PASMOZGIQBLURM-DAESXHAQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in baculovirus system by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 426.48, ALogP 3.89, HBA 3, HBD 2, PSA 83.63, QED 0.69
Compound (SMILES): C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](CC#N)CC2)cc1)C(F)(F)F
InChIKey: JBYBWVMBJFXHFH-WIBUTAKZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in baculovirus system by scintillation proximity assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 394.44, ALogP 4.53, HBA 3, HBD 1, PSA 64.33, QED 0.8
Compound (SMILES): C=C(c1ccc([C@@](C)(O)C(F)(F)F)cc1)N(C1CC1)[C@H]1CC[C@H](c2ccccn2)CC1
InChIKey: PWUXEWFDFBVKKG-ZILOHOTNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus-infected Trichoplusia ni Hi5 cells assessed as reduction of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 430.51, ALogP 6.01, HBA 3, HBD 1, PSA 36.36, QED 0.61
Compound (SMILES): C=C(c1ccc([C@@](C)(O)C(F)(F)F)cc1)N(C1CC1)[C@H]1CC[C@@H](c2ccccn2)CC1
InChIKey: PWUXEWFDFBVKKG-NHCICSSKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus-infected Trichoplusia ni Hi5 cells assessed as reduction of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 430.51, ALogP 6.01, HBA 3, HBD 1, PSA 36.36, QED 0.61
Compound (SMILES): C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](C#N)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIKey: ICILXSIRAUCUJO-AGILITTLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus-infected Trichoplusia ni Hi5 cells assessed as reduction of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 457.5, ALogP 4.86, HBA 4, HBD 1, PSA 77.22, QED 0.7
Compound (SMILES): C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@](C#N)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIKey: ICILXSIRAUCUJO-HUVFLSCGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus-infected Trichoplusia ni Hi5 cells assessed as reduction of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 457.5, ALogP 4.86, HBA 4, HBD 1, PSA 77.22, QED 0.7
Compound (SMILES): C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F
InChIKey: DDXYWMGFJXXYFK-QLBJFCOMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus-infected Trichoplusia ni Hi5 cells assessed as reduction of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 474.5, ALogP 5.6, HBA 3, HBD 1, PSA 64.33, QED 0.57
Compound (SMILES): C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@](C#N)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F
InChIKey: DDXYWMGFJXXYFK-GPXOXTDOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus-infected Trichoplusia ni Hi5 cells assessed as reduction of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 474.5, ALogP 5.6, HBA 3, HBD 1, PSA 64.33, QED 0.57
Compound (SMILES): C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@H](CC#N)CC2)cc1)C(F)(F)F
InChIKey: JBYBWVMBJFXHFH-CFLQYTFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in baculovirus system by scintillation proximity assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 394.44, ALogP 4.53, HBA 3, HBD 1, PSA 64.33, QED 0.8
Compound (SMILES): C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](CCC(N)=O)CC2)cc1)C(F)(F)F
InChIKey: PASMOZGIQBLURM-SOIKWTOOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in baculovirus system by scintillation proximity assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 426.48, ALogP 3.89, HBA 3, HBD 2, PSA 83.63, QED 0.69
Compound (SMILES): C=CCN1C[C@@H]2[C@@H](COc3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1OC
InChIKey: QQZQNNAGLPTSFB-OTNCWRBYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by scintillation analysis
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 422.57, ALogP 4.23, HBA 5, HBD 0, PSA 34.17, QED 0.57
Compound (SMILES): C=CCN1C[C@H]2[C@H](COc3ccccc3)CC[C@@H]1CN2Cc1ccc(OC)cc1OC
InChIKey: QQZQNNAGLPTSFB-FBLLAGFSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by scintillation analysis
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 422.57, ALogP 4.23, HBA 5, HBD 0, PSA 34.17, QED 0.57
Compound (SMILES): C=CCN1C[C@@H]2[C@H](COc3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1
InChIKey: KFKIAKKYXSHUCB-WRALFONMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by scintillation analysis
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 392.54, ALogP 4.23, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): C=CCN1C[C@@H]2[C@@H](COc3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1
InChIKey: KFKIAKKYXSHUCB-OTNCWRBYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by scintillation analysis
Measurement: Ki = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 392.54, ALogP 4.23, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): C=CCN1C[C@H]2[C@H](COc3ccccc3)CC[C@@H]1CN2Cc1ccc(OC)cc1
InChIKey: KFKIAKKYXSHUCB-FBLLAGFSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by scintillation analysis
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 392.54, ALogP 4.23, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): CCCN[C@H]1CCc2cccc(CS(=O)(=O)C(F)(F)F)c2C1.Cl
InChIKey: BVTJSHGCLHKRMV-ZOWNYOTGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity towards Dopamine receptor D2 by using [3H]spiperone as radioligand
Measurement: Ki > 413 nM (pChEMBL 6.383999824523926)
Descriptors: MW 335.39, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): CCCN[C@@H]1CCc2c(cccc2CS(=O)(=O)C(F)(F)F)C1.Cl
InChIKey: XTLKJHSMZFEIAV-BTQNPOSSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity towards Dopamine receptor D2 by using [3H]U-86170 as radioligand
Measurement: Ki > 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 335.39, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): Cc1ccc(C2CC3CCC([C@@H]2COC(c2ccccc2)c2ccc(Cl)cc2)N3C)cc1.Cl
InChIKey: IGOCRUQJMKYUIC-DLOYKKNNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter by using [3H]WIN-35428 as a radioligand
Measurement: Ki = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 446.03, ALogP 7.02, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): C[C@@H]1CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)Cc2ccc(C(F)(F)F)n21.Cl
InChIKey: DGUSPDGFELZGSG-MHDYBILJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.37, ALogP 3.79, HBA 3, HBD 1, PSA 51.26, QED 0.61
Compound (SMILES): CCCN[C@H]1CCc2c(cccc2CS(=O)(=O)C(F)(F)F)C1.Cl
InChIKey: XTLKJHSMZFEIAV-ZOWNYOTGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity towards Dopamine receptor D2 by using [3H]spiperone as radioligand
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 335.39, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): CCCN[C@@H]1CCc2cccc(CS(=O)(=O)C(F)(F)F)c2C1.Cl
InChIKey: BVTJSHGCLHKRMV-BTQNPOSSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity towards Dopamine receptor D2 by using [3H]spiperone as radioligand
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 335.39, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): CN1C2CCC1[C@H](COC(c1ccccc1)c1ccccc1)C(c1ccc(Cl)cc1)C2.Cl
InChIKey: SJBRVEJXPOIOEW-VUTUMKBDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter by using [3H]WIN-35428 as a radioligand
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 432.01, ALogP 6.71, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): C[C@H]1CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)Cc2ccc(C(F)(F)F)n21.Cl
InChIKey: DGUSPDGFELZGSG-XOZOLZJESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.37, ALogP 3.79, HBA 3, HBD 1, PSA 51.26, QED 0.61
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: OUJGVKJPCLCCKD-HIJCJXMLSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1171.46
Compound (SMILES): CC[C@@H](COC)Oc1cc(Oc2ccc(S(=O)(=O)OC)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: FDKFFOPQLBQTMX-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 492.58, ALogP 4.33, HBA 9, HBD 1, PSA 113.05, QED 0.39
Compound (SMILES): C=C(C)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: YCROGUSKMZMJOQ-SONTYBFJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in Wistar rat uterus assessed as inhibition of oxytocin-induced uterotonic activity treated 1 min prior to oxytocin challenge in absence of Mg2+
Measurement: Kd = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 1141.39
Compound (SMILES): N=C(N)NCCCCNC(=O)[C@@]1(O)[C@H](Cc2c[nH]c3cc(Br)ccc23)[C@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCNC(=N)N
InChIKey: FWIZAEZOEFOBCD-RMKIVDNVSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat cerebella nNOS synthase assessed as [3H]arginine to [3H]citrulline conversion by microbeta scintillation counting
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 802.57, ALogP 2.48, HBA 6, HBD 11, PSA 245.25, QED 0.05
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](CCNC(=O)c2ccc(O)cc2)c2ccc(F)cc2)cc1
InChIKey: JJTODBVNBRXJDQ-QFIPXVFZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid after 30 mins by ELISA
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 427.5, ALogP 3.89, HBA 4, HBD 2, PSA 83.47, QED 0.6
Compound (SMILES): C#CCNCC(=C)N(CC(=O)N(CCO)CC(=O)N(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(N)=O)Cc1ccco1)Cc1ccco1)Cc1ccc2c(c1)OCO2)Cc1ccco1
InChIKey: XUCXRJZRNWJJBK-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to histidine tagged KIX domain of CREB-binding protein by fluorescence polarization assay
Measurement: Kd = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 942.04, ALogP 0.69, HBA 15, HBD 4, PSA 264.04, QED 0.04
Compound (SMILES): CC[C@H](COC)Oc1cc(Oc2ccc(S(=O)(=O)OC)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: FDKFFOPQLBQTMX-MRXNPFEDSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 492.58, ALogP 4.33, HBA 9, HBD 1, PSA 113.05, QED 0.39
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: OUJGVKJPCLCCKD-SHJPJZKHSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1171.46
Compound (SMILES): CS(=O)(=O)c1ccc([C@H](CCNC(=O)c2ccc(O)cc2)c2ccc(F)cc2)cc1
InChIKey: JJTODBVNBRXJDQ-JOCHJYFZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 427.5, ALogP 3.89, HBA 4, HBD 2, PSA 83.47, QED 0.6
Compound (SMILES): CCCN(C[C@H](O)CC/C=C(\Cl)c1nc2ccccc2o1)C(C)C
InChIKey: IETQRJPZMCDISP-AVIKPIRVSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 350.89, ALogP 4.67, HBA 4, HBD 1, PSA 49.5, QED 0.71
Compound (SMILES): CCCN(C[C@@H](O)CC/C=C(\Cl)c1nc2ccccc2o1)C(C)C
InChIKey: IETQRJPZMCDISP-HVVQPJKBSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 350.89, ALogP 4.67, HBA 4, HBD 1, PSA 49.5, QED 0.71
Compound (SMILES): O=C(O)[C@@H]1O[C@H]1C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: GXPRYGQEWWODAV-HUUCEWRRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect cells by time-resolved fluorimetry
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 429.23, ALogP 2.93, HBA 6, HBD 3, PSA 116.74, QED 0.53
Compound (SMILES): O=C(O)[C@H]1O[C@@H]1C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: GXPRYGQEWWODAV-GJZGRUSLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect cells by time-resolved fluorimetry
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 429.23, ALogP 2.93, HBA 6, HBD 3, PSA 116.74, QED 0.53
Compound (SMILES): CCOC[C@H]1[C@@H]2CNC[C@@]21C
InChIKey: YUSAYELUMYRKMP-CIUDSAMLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by fluorescence assay
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 155.24, ALogP 0.88, HBA 2, HBD 1, PSA 21.26, QED 0.65
Compound (SMILES): COCC[C@H]1[C@]2(C)CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIKey: CIVPMJLKYXGWQT-KKUMJFAQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COCC[C@H]1[C@@]2(c3ccc(Cl)c(Cl)c3)CNC[C@]12C
InChIKey: CIVPMJLKYXGWQT-KFWWJZLASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCOC[C@]1(c2ccc(Cl)c(Cl)c2)[C@@H]2CCC[C@@H]21
InChIKey: PQMJWYCYCSXLGZ-JYAVWHMHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 285.21, ALogP 4.7, HBA 1, HBD 0, PSA 9.23, QED 0.78
Compound (SMILES): CCOC[C@@]1(c2ccc(Cl)c(Cl)c2)[C@@H]2CCC[C@@H]21
InChIKey: PQMJWYCYCSXLGZ-JJLQDPRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 285.21, ALogP 4.7, HBA 1, HBD 0, PSA 9.23, QED 0.78
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@H](C(=O)N(C)C)C3)cc(-c3ccccc3)n2)CC1
InChIKey: ZZEDQWXGHNPZLK-BDYUSTAISA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 650.78, ALogP 3.1, HBA 8, HBD 2, PSA 152.69, QED 0.31
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@@H](C(=O)N(C)C)C3)cc(-c3ccccc3)n2)CC1
InChIKey: ZZEDQWXGHNPZLK-VPUSJEBWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 650.78, ALogP 3.1, HBA 8, HBD 2, PSA 152.69, QED 0.31
Compound (SMILES): C/C=C/CC(C)C(C)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C
InChIKey: RKGFOGQBSWVWRE-VKSGXJPYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 1200.66
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(C)(C)C
InChIKey: QENXTKAMWKICNF-HNNXBMFYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 531.57, ALogP 4.42, HBA 6, HBD 0, PSA 79.81, QED 0.53
Compound (SMILES): C[C@@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(C)(C)C
InChIKey: QENXTKAMWKICNF-OAHLLOKOSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 531.57, ALogP 4.42, HBA 6, HBD 0, PSA 79.81, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)O
InChIKey: JAAXWYFOBPFPPX-LADDKRDHSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 717.91, ALogP 0.1, HBA 8, HBD 10, PSA 270.72, QED 0.04
Compound (SMILES): Cc1c[nH]c2ncnc(N3CC[C@H](N)C3)c12
InChIKey: SMTIKTZYKPWXQP-QMMMGPOBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 217.28, ALogP 0.8, HBA 4, HBD 2, PSA 70.83, QED 0.74
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CN2CC1CC1
InChIKey: LSQSRZOMUOOWDV-NVGVWMPQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined against Opioid receptor mu 1 obtained from guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 257.38, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2
InChIKey: UKCBMHDZLYYTMI-MNOVXSKESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured every 30 sec for 10 mins for by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.79, ALogP 4.47, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)NS(=O)(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: LFSORDYEKVMQQN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 486.42, ALogP 4.76, HBA 5, HBD 2, PSA 87.74, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NS(=O)(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: XGYQYWGFJTZEKG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 485.53, ALogP 4.47, HBA 5, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): CCOC(=O)C1CCN(CCCOc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3)cc2)CC1
InChIKey: CWANCWKBIVSSNE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 91100 nM (pChEMBL 4.039999961853027)
Descriptors: MW 489.59, ALogP 3.24, HBA 7, HBD 2, PSA 114.04, QED 0.39
Compound (SMILES): CC(C)NC(=O)NS(=O)(=O)c1ccc(OCCCCN2CCCC2)cc1
InChIKey: QLZIXVQVKSLLGB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 383.51, ALogP 2.34, HBA 5, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(OCCCCN2CCCC2)cc1
InChIKey: UBCVQAHQZLITCX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 417.53, ALogP 3.45, HBA 5, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(OCCCCN2CCCC2)cc1
InChIKey: ULIBEBYWDFTIOT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 423.58, ALogP 3.26, HBA 5, HBD 2, PSA 87.74, QED 0.6
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)NS(=O)(=O)c1ccc(OCCCCN2CCCC2)cc1
InChIKey: DRXHWKUSWCFQTO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 486.42, ALogP 4.76, HBA 5, HBD 2, PSA 87.74, QED 0.5
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NS(=O)(=O)c1ccc(OCCCCN2CCCC2)cc1
InChIKey: OPKMNDOPURXJDG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 485.53, ALogP 4.47, HBA 5, HBD 2, PSA 87.74, QED 0.51
Compound (SMILES): CC(C)NC(=O)NS(=O)(=O)c1ccc(OCCCCN2CCCCC2)cc1
InChIKey: ULBVTLJLKMZRBO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 397.54, ALogP 2.73, HBA 5, HBD 2, PSA 87.74, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(OCCCCN2CCCCC2)cc1
InChIKey: MFQVTNXJRDLTSU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 431.56, ALogP 3.84, HBA 5, HBD 2, PSA 87.74, QED 0.59
Compound (SMILES): O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(OCCCCN2CCCCC2)cc1
InChIKey: QDUFFSBPMHTIPH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.61, ALogP 3.65, HBA 5, HBD 2, PSA 87.74, QED 0.58
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)NS(=O)(=O)c1ccc(OCCCCN2CCCCC2)cc1
InChIKey: YSUYYUNXJLWLFZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 500.45, ALogP 5.15, HBA 5, HBD 2, PSA 87.74, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NS(=O)(=O)c1ccc(OCCCCN2CCCCC2)cc1
InChIKey: UPQJAYMNBTUYIC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 499.56, ALogP 4.86, HBA 5, HBD 2, PSA 87.74, QED 0.48
Compound (SMILES): CCOC(=O)C1CCN(CCCCOc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3)cc2)CC1
InChIKey: FSNSBIOYWKHMSD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.62, ALogP 3.63, HBA 7, HBD 2, PSA 114.04, QED 0.36
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)NS(=O)(=O)c1ccc(OCCCN2CCCC2)cc1
InChIKey: KOUIVSUDONXDKO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 471.5, ALogP 4.08, HBA 5, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): CC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(OCCCN3CCCC3)cc2)cc1
InChIKey: MTJOHXZWFXZJDN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 445.54, ALogP 3.26, HBA 6, HBD 2, PSA 104.81, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(OCCCN3CCCC3)cc2)cc1
InChIKey: GPWVRSITITWBNH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 417.53, ALogP 3.37, HBA 5, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): O=C(Nc1cccc2ccccc12)NS(=O)(=O)c1ccc(OCCCN2CCCC2)cc1
InChIKey: YPTMTQGBDFMIIE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 453.56, ALogP 4.21, HBA 5, HBD 2, PSA 87.74, QED 0.5
Compound (SMILES): CN(C)c1ccc(NC(=O)NS(=O)(=O)c2ccc(OCCCN3CCCC3)cc2)cc1
InChIKey: YRAPMIOKHUSGJS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 446.57, ALogP 3.13, HBA 6, HBD 2, PSA 90.98, QED 0.58
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)NS(=O)(=O)c1ccc(OCCCN2CCCC2)cc1
InChIKey: FWZHQUWTVHMVLB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 493.63, ALogP 4.33, HBA 5, HBD 2, PSA 87.74, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)NS(=O)(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: QHFAGRBCKAJZRA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 485.53, ALogP 4.47, HBA 5, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)NS(=O)(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: FBFLWPLANZFJJR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 485.53, ALogP 4.47, HBA 5, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)NS(=O)(=O)c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: XCZSCDOSEXAVHH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 447.56, ALogP 3.46, HBA 6, HBD 2, PSA 96.97, QED 0.57
Compound (SMILES): CC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: QCLNKICPVIDCPK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 459.57, ALogP 3.65, HBA 6, HBD 2, PSA 104.81, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: RHASISUJMWPYAI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 431.56, ALogP 3.76, HBA 5, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)NS(=O)(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: IUKQBTKUMMUORZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 507.66, ALogP 4.72, HBA 5, HBD 2, PSA 87.74, QED 0.39
Compound (SMILES): C[N@+]1(CCCOc2ccccc2)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: GGVKTRZGPZQDNC-MQZRBUFZSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 465.66, ALogP 6.74, HBA 2, HBD 0, PSA 33.02, QED 0.26
Compound (SMILES): CCCC[N@+]1(C)C2CCC1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: SWCCFIKQJPITSF-GLDYSVIMSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 387.59, ALogP 6.07, HBA 1, HBD 0, PSA 23.79, QED 0.53
Compound (SMILES): CCCCCC[N@+]1(C)C2CCC1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: TYFHYJPZGXVGOE-APKPJTILSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 415.65, ALogP 6.85, HBA 1, HBD 0, PSA 23.79, QED 0.32