lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)c1ccc2nc(NC(=O)c3cccs3)n(CCCN)c2c1)C1CCCCC1
InChIKey: MREFPWMRKNGHTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 439.59, ALogP 4.1, HBA 6, HBD 2, PSA 93.25, QED 0.58
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)Nc3ccccc3)cc2)c1
InChIKey: OGYYLECFXZOXKB-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from IP receptor in human platelet membrane
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 411.46, ALogP 5.14, HBA 4, HBD 2, PSA 84.23, QED 0.46
Compound (SMILES): NCCCn1c(NC(=O)c2cccs2)nc2ccccc21
InChIKey: KCCHFUUIAZJPCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 300.39, ALogP 2.7, HBA 5, HBD 2, PSA 72.94, QED 0.76
Compound (SMILES): CNC(=O)c1ncoc1Cc1ccc(-c2cccc(NC(C)=O)c2)cc1
InChIKey: YSHIQHUFBZSPNT-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from IP receptor in human platelet membrane
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 349.39, ALogP 3.25, HBA 4, HBD 2, PSA 84.23, QED 0.74
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)N(C)C)cc2)c1
InChIKey: QDQVYFDICGXMIX-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from IP receptor in human platelet membrane
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 363.42, ALogP 3.59, HBA 4, HBD 1, PSA 75.44, QED 0.75
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NCCN(C)C)cc2)c1
InChIKey: LZXJAIUJLPGFAO-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from IP receptor in human platelet membrane
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 406.49, ALogP 3.18, HBA 5, HBD 2, PSA 87.47, QED 0.6
Compound (SMILES): Cc1cc(O)c2c(c1)S(=O)(=O)N=C(Nc1ccccc1Br)N2
InChIKey: SEPLIUXYAAYEAK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 382.24, ALogP 3.05, HBA 5, HBD 3, PSA 90.79, QED 0.66
Compound (SMILES): O=S1(=O)N=C(Nc2ccccc2Br)Nc2c(O)ccc(F)c21
InChIKey: DEZUWVMYFUOVEE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 386.2, ALogP 2.88, HBA 5, HBD 3, PSA 90.79, QED 0.66
Compound (SMILES): O=S1(=O)N=C(Nc2ccccc2Br)Nc2c(O)ccc(Cl)c21
InChIKey: KLINXLIPQNXIPS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 402.66, ALogP 3.39, HBA 5, HBD 3, PSA 90.79, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cc(O)c2c(c1)S(=O)(=O)N=C(Nc1ccccc1Oc1ccccc1)N2
InChIKey: YRQLRCRBEYSAIN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 426.41, ALogP 3.68, HBA 8, HBD 3, PSA 143.16, QED 0.33
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCN
InChIKey: KPZFAFRIBLBLTA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 358.42, ALogP 2.49, HBA 7, HBD 2, PSA 99.24, QED 0.66
Compound (SMILES): O=[N+]([O-])c1cc(O)c2c(c1)S(=O)(=O)N=C(Nc1ccccc1Cl)N2
InChIKey: MXDWNZUMSIYAFL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 368.76, ALogP 2.54, HBA 7, HBD 3, PSA 133.93, QED 0.42
Compound (SMILES): NCCCn1c(NC(=O)c2cccs2)nc2cc(C(=O)OC3CCCCC3)ccc21
InChIKey: HBCPKSWKTFFBIK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.54, ALogP 4.19, HBA 7, HBD 2, PSA 99.24, QED 0.55
Compound (SMILES): NCCCn1c(NC(=O)c2cccs2)nc2cc(NC(=O)C3CCCCC3)ccc21
InChIKey: WXXWTZZAPUCLIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 425.56, ALogP 4.22, HBA 6, HBD 3, PSA 102.04, QED 0.53
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCN
InChIKey: PNKZMKLBCXJMOP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 439.59, ALogP 4.24, HBA 6, HBD 2, PSA 93.25, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)CCN2CCCCC2)cc1
InChIKey: HBUCAWKUJYFWFS-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of TR by DTNB-coupled assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 295.4, ALogP 2.15, HBA 4, HBD 0, PSA 54.45, QED 0.78
Compound (SMILES): CCCCOC(=O)c1ccc(NCCC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: UMMWUSSFXHKNEG-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of TR by DTNB-coupled assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 370.41, ALogP 4.24, HBA 6, HBD 1, PSA 98.54, QED 0.22
Compound (SMILES): O=S1(=O)N=C(NCc2ccccc2)Nc2c(O)cc(Cl)cc21
InChIKey: MKVALXSVMHXPIC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.79, ALogP 2.31, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): O=C(CCNc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: HZWOIIAHZHTTNX-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 39499 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.29, ALogP 3.28, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): Cc1cccc(NCCC(=O)c2cccc([N+](=O)[O-])c2)c1C
InChIKey: WSMNQYJOQBAUJX-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of TR by DTNB-coupled assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 298.34, ALogP 3.9, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): O=C(CCNc1cccc(F)c1)c1cccc([N+](=O)[O-])c1
InChIKey: ZNWIIHBNDHFYOY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.28, ALogP 3.42, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): O=S1(=O)N=C(NCc2ccccc2Cl)Nc2c(O)cc(Cl)cc21
InChIKey: IRWOIYOJJPHOJF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.23, ALogP 2.96, HBA 5, HBD 3, PSA 90.79, QED 0.71
Compound (SMILES): CC[C@@H](C)NC1=NS(=O)(=O)c2cc(Cl)cc(O)c2N1
InChIKey: IKXYXQRSNDYULD-ZCFIWIBFSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 303.77, ALogP 1.9, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): O=S1(=O)N=C(NC2CCCC2)Nc2c(O)cc(Cl)cc21
InChIKey: LNGVBGYRFRMOBK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.78, ALogP 2.05, HBA 5, HBD 3, PSA 90.79, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(CN2CCCCCC2)cc(C(C)(C)C)c1O
InChIKey: LCPBHCJDIYPASC-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of TR by DTNB-coupled assay
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 317.52, ALogP 5.36, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): O=C(CCN1CCOCC1)c1ccc(Cl)cc1
InChIKey: SKWREJXZIHDJSL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 253.73, ALogP 2.25, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: MSOXFKWHWFYDCY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 370.52, ALogP 4.37, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: KDBXYNSMRDJJFO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 383.3, ALogP 4.38, HBA 2, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: HQGRCFOENHIIQG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human PR
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 383.3, ALogP 4.38, HBA 2, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): NC(=O)c1cccc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChIKey: HNKKJJHKTPALEK-RACQCECLSA-N
Target: NAD kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95544
Assay: Inhibition of human NAD kinase
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 662.44, ALogP -1.76, HBA 17, HBD 8, PSA 314.38, QED 0.11
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIKey: IMGXWRKTVOMDLZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human PR
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 417.75, ALogP 5.04, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
InChIKey: HSLFOYFJYRSLKF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 417.75, ALogP 5.04, HBA 2, HBD 2, PSA 61.96, QED 0.61
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(C)Cc2c[nH]c3ccccc23)c(C)c1
InChIKey: VPBRSFFMKTUJNN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human PR
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.49, ALogP 4, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccccc1F
InChIKey: ZLZZDLNHNLSAJF-LLVKDONJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 371.34, ALogP 1.74, HBA 5, HBD 1, PSA 77.04, QED 0.83
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cccc(F)c1
InChIKey: LMZGWVMEPVNKHF-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.34, ALogP 1.74, HBA 5, HBD 1, PSA 77.04, QED 0.83
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccc(F)cc1
InChIKey: ZBFUXIAMZFCVQA-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 371.34, ALogP 1.74, HBA 5, HBD 1, PSA 77.04, QED 0.83
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIKey: FBTRYXIBCVQSAZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 440.65, ALogP 6.45, HBA 2, HBD 2, PSA 61.96, QED 0.42
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccc(F)c(F)c1
InChIKey: VZQYRRVZSLWCAA-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 389.33, ALogP 1.88, HBA 5, HBD 1, PSA 77.04, QED 0.81
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccc(F)cc1F
InChIKey: FWMYEIUDYSGXQO-LLVKDONJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 389.33, ALogP 1.88, HBA 5, HBD 1, PSA 77.04, QED 0.81
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)cc(F)c1F
InChIKey: KRTKJOMGTJIRJK-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)CCS)cc1
InChIKey: IEFFRLNSCQIVBY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 299.42, ALogP 1.64, HBA 4, HBD 1, PSA 46.61, QED 0.64
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4c(F)c(F)c(F)c(F)c4C3=O)CC2)CC1
InChIKey: GFECFRLDYQFMGJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125]HEAT from human adrenergic alpha-1b receptor expressed in CHO cells
Measurement: Ki = 4108 nM (pChEMBL 5.389999866485596)
Descriptors: MW 519.54, ALogP 4.76, HBA 5, HBD 0, PSA 53.09, QED 0.25
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12
InChIKey: BDGUZDOTNGSANE-SSDOTTSWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 expressed in human U87 cells assessed as inhibition of CXCL8 AF647-induced calcium response incubated for 10 mins followed by addition of CXCL8 AF647 measured by FLIPR Tetra system method
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 383.45, ALogP 3.03, HBA 8, HBD 3, PSA 96.95, QED 0.44
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)CC2)CC1
InChIKey: ZQQZHUBFRBFZEF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125]HEAT from human adrenergic alpha-1b receptor expressed in CHO cells
Measurement: Ki = 1082 nM (pChEMBL 5.96999979019165)
Descriptors: MW 516.47, ALogP 5.51, HBA 5, HBD 0, PSA 53.09, QED 0.49
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4cccc(F)c4C3=O)CC2)CC1
InChIKey: DXHONOPMEUDNFH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125]HEAT from human adrenergic alpha-1a receptor expressed in CHO cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 465.57, ALogP 4.34, HBA 5, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1c(F)ccc(F)c1F
InChIKey: QYCBJMPVGAGUAX-MRVPVSSYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1c(F)cc(F)cc1F
InChIKey: OQHRDSUVLLYQSD-SECBINFHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.79
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H](C)Cc2c[nH]c3ccccc23)c(C)c1
InChIKey: VPBRSFFMKTUJNN-MRXNPFEDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 356.49, ALogP 4, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)Cc2c[nH]c3ccccc23)c(C)c1
InChIKey: VPBRSFFMKTUJNN-INIZCTEOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of human MR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 356.49, ALogP 4, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4ccc5ccccc5c4C3=O)CC2)CC1
InChIKey: DJGBDGBJUAFKHX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125]HEAT from human adrenergic alpha-1b receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 497.64, ALogP 5.36, HBA 5, HBD 0, PSA 53.09, QED 0.44
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4ccc5ccc(F)cc5c4C3=O)CC2)CC1
InChIKey: QPJSKVVDVIYOKV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125]HEAT from human adrenergic alpha-1a receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 515.63, ALogP 5.5, HBA 5, HBD 0, PSA 53.09, QED 0.42
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1c(F)c(F)c(F)c(F)c1F
InChIKey: LVHFECUUSOEQCU-ZCFIWIBFSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.3, ALogP 2.29, HBA 5, HBD 1, PSA 77.04, QED 0.45
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccccc1C(F)(F)F
InChIKey: QBTVSNGUNLMZRT-LLVKDONJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.34, ALogP 2.62, HBA 5, HBD 1, PSA 77.04, QED 0.77
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cccc(C(F)(F)F)c1
InChIKey: WIBXQLBDNOZKNR-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.34, ALogP 2.62, HBA 5, HBD 1, PSA 77.04, QED 0.77
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4cccnc4C3=O)CC2)CC1
InChIKey: BXZWRAYRDLNDSN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125]HEAT from human adrenergic alpha-1b receptor expressed in CHO cells
Measurement: Ki = 44.6 nM (pChEMBL 7.349999904632568)
Descriptors: MW 448.57, ALogP 3.6, HBA 6, HBD 0, PSA 65.98, QED 0.65
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4ccncc4C3=O)CC2)CC1
InChIKey: TVYZZMXYQYLCHO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125]HEAT from human adrenergic alpha-1b receptor expressed in CHO cells
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 448.57, ALogP 3.6, HBA 6, HBD 0, PSA 65.98, QED 0.65
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccc(C(F)(F)F)cc1
InChIKey: PBIJFKVXMQJXSJ-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.34, ALogP 2.62, HBA 5, HBD 1, PSA 77.04, QED 0.77
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccccc1Cl
InChIKey: XJNOHIGKPORZRU-LLVKDONJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.79, ALogP 2.25, HBA 5, HBD 1, PSA 77.04, QED 0.87
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cccc(Cl)c1
InChIKey: IVHPZSYBTWSSMG-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.79, ALogP 2.25, HBA 5, HBD 1, PSA 77.04, QED 0.87
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccc(Cl)cc1
InChIKey: GYQQPDHZRXBWHP-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 387.79, ALogP 2.25, HBA 5, HBD 1, PSA 77.04, QED 0.87
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccc(Cl)c(Cl)c1
InChIKey: YVQCAZDKJHLTEO-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.24, ALogP 2.91, HBA 5, HBD 1, PSA 77.04, QED 0.82
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccc(Cl)cc1Cl
InChIKey: DHJHUJLYMKNWHR-LLVKDONJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 422.24, ALogP 2.91, HBA 5, HBD 1, PSA 77.04, QED 0.82
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(Cl)ccc1Cl
InChIKey: BGFWTILMBIUOLD-LLVKDONJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.24, ALogP 2.91, HBA 5, HBD 1, PSA 77.04, QED 0.82
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(Cl)cc1F
InChIKey: DBLIIRKVGZJREP-SECBINFHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 423.77, ALogP 2.53, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1Cl
InChIKey: UAQRDYHQSMSOAX-SECBINFHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.77, ALogP 2.53, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2F)nc2nc(N)sc12
InChIKey: FQIAAOXQRBGGTL-SSDOTTSWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells by SPA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 399.9, ALogP 3.55, HBA 8, HBD 3, PSA 96.95, QED 0.43
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2ccco2)nc2nc(N)sc12
InChIKey: JOFFESJQUJHGCW-SSDOTTSWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 337.43, ALogP 2.35, HBA 9, HBD 3, PSA 110.09, QED 0.46
Compound (SMILES): Cc1nc(CSc2nc(N[C@H](C)CO)c3sc(N)nc3n2)cs1
InChIKey: NJGJIFFXQVCHPF-ZCFIWIBFSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 368.51, ALogP 2.52, HBA 10, HBD 3, PSA 109.84, QED 0.45
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2-c2ccc(F)cc2)C1)Cc1cc(F)ccc1F
InChIKey: PUTRGMSPWZNXAA-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 415.42, ALogP 2.66, HBA 5, HBD 1, PSA 77.04, QED 0.7
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2-c2ccc(F)cc2F)C1)Cc1cc(F)ccc1F
InChIKey: CPKSIOFLZDEMJS-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 433.41, ALogP 2.8, HBA 5, HBD 1, PSA 77.04, QED 0.63
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2-c2ccncc2)C1)Cc1cc(F)ccc1F
InChIKey: RFTUWARMIKWZIX-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 398.42, ALogP 1.92, HBA 6, HBD 1, PSA 89.93, QED 0.71
Compound (SMILES): CCOC(=O)c1nnc2n1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: DHWNCDYJQCLUTQ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 393.39, ALogP 1.04, HBA 7, HBD 1, PSA 103.34, QED 0.74
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(CO)nnc2C1)Cc1cc(F)ccc1F
InChIKey: DKPNWNPSOAFPRP-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.36, ALogP 0.35, HBA 6, HBD 2, PSA 97.27, QED 0.81
Compound (SMILES): CCc1nnc2n1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2
InChIKey: AUFLMFMLRHNXSG-LLVKDONJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 367.38, ALogP 1.56, HBA 5, HBD 1, PSA 77.04, QED 0.81
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C2CC2)C1)Cc1cc(F)c(F)cc1F
InChIKey: KSKQIDQKKQFJQO-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 379.39, ALogP 1.88, HBA 5, HBD 1, PSA 77.04, QED 0.81
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: NBSCPMDKIXMVIA-SECBINFHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 389.33, ALogP 1.94, HBA 5, HBD 1, PSA 77.04, QED 0.63
Compound (SMILES): CCOC(=O)c1nnc2n1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2
InChIKey: WJPONMSVJMVDFW-LLVKDONJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 411.38, ALogP 1.17, HBA 7, HBD 1, PSA 103.34, QED 0.57
Compound (SMILES): CC(C)(C)NC(=O)c1nnc2n1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2
InChIKey: BCCRFONTJXIFPI-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 438.45, ALogP 1.53, HBA 6, HBD 2, PSA 106.14, QED 0.69
Compound (SMILES): O=c1n(Cc2nc3ccccc3n2CCCCO)c2cnccc2n1C1CC1
InChIKey: KSHJXDWYTZJUEI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.45, ALogP 2.7, HBA 7, HBD 1, PSA 77.87, QED 0.5
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: XIWVPWJKWCOGFG-QXUSSCGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO 2 from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 719.88, ALogP 4.73, HBA 7, HBD 5, PSA 163.09, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCc1ccccc1
InChIKey: WIBJTEFCRARSQT-ZDCRTTOTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO 2 from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 3.43 nM (pChEMBL 8.460000038146973)
Descriptors: MW 627.79, ALogP 2.94, HBA 6, HBD 5, PSA 153.86, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](N)C(=O)NCc1ccccc1
InChIKey: TYWXYNQDKVVPHM-CHQNGUEUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO 2 from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 585.75, ALogP 2.76, HBA 6, HBD 5, PSA 150.78, QED 0.21
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: LUOIVKZEIDFCGZ-FSEITFBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO 2 from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 2.67 nM (pChEMBL 8.569999694824219)
Descriptors: MW 705.86, ALogP 5.05, HBA 7, HBD 5, PSA 163.09, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)Nc1ccccc1
InChIKey: FXKBVHZYGDBEDB-CPCREDONSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO 2 from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 613.76, ALogP 3.26, HBA 6, HBD 5, PSA 153.86, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](N)C(=O)Nc1ccccc1
InChIKey: CPUXPXGRKXPITB-DTXPUJKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO 2 from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 571.72, ALogP 3.08, HBA 6, HBD 5, PSA 150.78, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: ULBJIWJGABTABW-WOFUPGFCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO 2 from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 702.86, ALogP 5.66, HBA 7, HBD 5, PSA 162.67, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1nc2ccccc2[nH]1
InChIKey: MDXGSFQPRAXXFR-MHDHXZMLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO 2 from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 610.76, ALogP 3.87, HBA 6, HBD 5, PSA 153.44, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](N)c1nc2ccccc2[nH]1
InChIKey: YQQMQROTEMPVHU-VWYPKUQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO 2 from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 568.72, ALogP 3.7, HBA 6, HBD 5, PSA 150.36, QED 0.18
Compound (SMILES): O=C(N/N=C/c1cccs1)c1ccc2c(c1)OCO2
InChIKey: YMOJHAPRGAZUPL-VGOFMYFVSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.3, ALogP 2.24, HBA 5, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): O=C(O)CCc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: DFSUQHIGGXWNAK-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 331.42, ALogP 4.98, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): N[C@H]1C[C@@H](N2CCn3c(C(F)(F)F)cnc3C2)CCC1c1cc(F)c(F)cc1F
InChIKey: UDBVPPQTFNUKHK-HOVBKMTKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.39, ALogP 3.8, HBA 4, HBD 1, PSA 47.08, QED 0.6
Compound (SMILES): N[C@H]1C[C@H](N2CCn3c(nnc3C(F)(F)F)C2)CCC1c1cc(F)c(F)cc1F
InChIKey: CNKRZILQBKJWDS-SXWOTNNOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.37, ALogP 3.19, HBA 5, HBD 1, PSA 59.97, QED 0.6
Compound (SMILES): O=C(O)CCc1ccc(NCc2cccc(Br)c2)cc1
InChIKey: DYTMZTWHJZNJMP-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 334.21, ALogP 4.08, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C(O)CCc1ccc(NCc2ccccc2)cc1
InChIKey: VKBHMJRMZCSLNV-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 255.32, ALogP 3.32, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(O)CCc1ccc(NCc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: UTRCULYIVJDGNL-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 347.41, ALogP 5.11, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(C=O)cc1
InChIKey: RUDNBTRMIBMJNB-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of BuChE in horse serum
Measurement: IC50 = 33940 nM (pChEMBL 4.46999979019165)
Descriptors: MW 380.4, ALogP 2.26, HBA 5, HBD 2, PSA 97.49, QED 0.46
Compound (SMILES): C[C@@]1(CO)C=Cc2cc(O)ccc2O1
InChIKey: LTKJWSBGTNWRNP-NSHDSACASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 192.21, ALogP 1.55, HBA 3, HBD 2, PSA 49.69, QED 0.71
Compound (SMILES): Oc1ncnc2[nH]ncc12
InChIKey: OFCNXPDARWKPPY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOD
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 136.11, ALogP 0.06, HBA 4, HBD 2, PSA 74.69, QED 0.54
Compound (SMILES): O=CC(=O)c1ccccc1
InChIKey: OJUGVDODNPJEEC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 134.13, ALogP 1.07, HBA 2, HBD 0, PSA 34.14, QED 0.34
Compound (SMILES): COc1ccc(C=O)c(OC)c1
InChIKey: LWRSYTXEQUUTKW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 166.18, ALogP 1.52, HBA 3, HBD 0, PSA 35.53, QED 0.64
Compound (SMILES): NC1=NC(=O)/C(=C/c2ccc3ncccc3c2)S1
InChIKey: GWSGFSPSQGXVFI-XFFZJAGNSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 255.3, ALogP 2.16, HBA 4, HBD 1, PSA 68.34, QED 0.79
Compound (SMILES): CN(C)C1(CNCCc2ccccc2)COc2ccccc2OC1
InChIKey: VHCDKYWUNQXVAJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M2 receptor expressed in Sf9 cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 326.44, ALogP 2.59, HBA 4, HBD 1, PSA 33.73, QED 0.83
Compound (SMILES): Cc1ccc(CCNCC2(N(C)C)COc3ccccc3OC2)cc1
InChIKey: PLQQFQYHSIBALT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M2 receptor expressed in Sf9 cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 340.47, ALogP 2.9, HBA 4, HBD 1, PSA 33.73, QED 0.82
Compound (SMILES): CN(C)C1(CNCCc2ccc(Cl)cc2)COc2ccccc2OC1
InChIKey: SJUDKHLUHJDELT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M2 receptor expressed in Sf9 cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 360.88, ALogP 3.24, HBA 4, HBD 1, PSA 33.73, QED 0.8
Compound (SMILES): CC(C)c1ccc(CCNCC2(N(C)C)COc3ccccc3OC2)cc1
InChIKey: LAYPCPWQLOVMFU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M2 receptor expressed in Sf9 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 368.52, ALogP 3.71, HBA 4, HBD 1, PSA 33.73, QED 0.76
Compound (SMILES): CN(C)C1(CNCCc2c(Cl)cccc2Cl)COc2ccccc2OC1
InChIKey: NTVCTXKXWYXMHR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M2 receptor expressed in Sf9 cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 395.33, ALogP 3.9, HBA 4, HBD 1, PSA 33.73, QED 0.75
Compound (SMILES): CN(C)C1(CNCCc2ccccc2F)COc2ccccc2OC1
InChIKey: QJZTYRBARUHAQD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M2 receptor expressed in Sf9 cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 344.43, ALogP 2.73, HBA 4, HBD 1, PSA 33.73, QED 0.82
Compound (SMILES): O=C1N=C(NCc2cccs2)S/C1=C\c1ccc2ncccc2c1
InChIKey: XOLMRFUGOINFDQ-YBEGLDIGSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 351.46, ALogP 4.06, HBA 5, HBD 1, PSA 54.35, QED 0.72
Compound (SMILES): CN(C)C1(CNCC2CCCCC2)COc2ccccc2OC1
InChIKey: FWARLZJUQIRKFD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M2 receptor expressed in Sf9 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 318.46, ALogP 2.93, HBA 4, HBD 1, PSA 33.73, QED 0.9
Compound (SMILES): CN(C)C1(CNCCC2CCCC2)COc2ccccc2OC1
InChIKey: YRAPYXYTEMMURR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M2 receptor expressed in Sf9 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 318.46, ALogP 2.93, HBA 4, HBD 1, PSA 33.73, QED 0.82
Compound (SMILES): CN(C)C1(CNCCC2CCCCC2)COc2ccccc2OC1
InChIKey: XRWFEGDYDKMREJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M2 receptor expressed in Sf9 cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 332.49, ALogP 3.32, HBA 4, HBD 1, PSA 33.73, QED 0.81
Compound (SMILES): CN(C)C1(CNCCC2CCCCCC2)COc2ccccc2OC1
InChIKey: YKESQPGCPVQXIU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M2 receptor expressed in Sf9 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 346.52, ALogP 3.71, HBA 4, HBD 1, PSA 33.73, QED 0.63
Compound (SMILES): CN(C)C1(CNCCC23CC4CC(CC(C4)C2)C3)COc2ccccc2OC1
InChIKey: CWHBWBZGFMIKAF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M2 receptor expressed in Sf9 cells
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 384.56, ALogP 3.95, HBA 4, HBD 1, PSA 33.73, QED 0.75
Compound (SMILES): CN(C)C1(CNCCC2CCOCC2)COc2ccccc2OC1
InChIKey: OQSIDBCKNRLVHE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M2 receptor expressed in Sf9 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 334.46, ALogP 2.16, HBA 5, HBD 1, PSA 42.96, QED 0.81
Compound (SMILES): CN(C)C1(CNCC=C2CCOCC2)COc2ccccc2OC1
InChIKey: TUWSHNPHYLLLCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M2 receptor expressed in Sf9 cells
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 332.44, ALogP 2.08, HBA 5, HBD 1, PSA 42.96, QED 0.66
Compound (SMILES): CN(C)C1(CNCCC2CCSCC2)COc2ccccc2OC1
InChIKey: MMHVHROUFYSFCY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M2 receptor expressed in Sf9 cells
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 350.53, ALogP 2.88, HBA 5, HBD 1, PSA 33.73, QED 0.8
Compound (SMILES): CN(C)C1(CNCCC2=CCSCC2)COc2ccccc2OC1
InChIKey: YTSWRFHHGNPXRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M2 receptor expressed in Sf9 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 348.51, ALogP 2.8, HBA 5, HBD 1, PSA 33.73, QED 0.63
Compound (SMILES): CN(C)C1(CNCCC2CCC(O)CC2)COc2ccccc2OC1
InChIKey: ONSBLCCSCRKRKU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M2 receptor expressed in Sf9 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 348.49, ALogP 2.29, HBA 5, HBD 2, PSA 53.96, QED 0.77
Compound (SMILES): CN(C)C1(CNCCC2CCC(CO)CC2)COc2ccccc2OC1
InChIKey: VODYLGKYBHYDON-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M2 receptor expressed in Sf9 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 362.51, ALogP 2.54, HBA 5, HBD 2, PSA 53.96, QED 0.73
Compound (SMILES): CN(C)C1(CNCCC2CCOCC2)COc2ccc(F)cc2OC1
InChIKey: BOXRBFJLKOMZNE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M2 receptor expressed in Sf9 cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 352.45, ALogP 2.3, HBA 5, HBD 1, PSA 42.96, QED 0.8
Compound (SMILES): CN(C)C1(CNCCC2CCOCC2)COc2cc(Cl)c(Cl)cc2OC1
InChIKey: RXLCWZMWTUZMFM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M2 receptor expressed in Sf9 cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 403.35, ALogP 3.47, HBA 5, HBD 1, PSA 42.96, QED 0.74
Compound (SMILES): O=C1N=C(N[C@@H](CO)Cc2ccccc2)S/C1=C\c1ccc2ncccc2c1
InChIKey: KKCUZFMLJMQYMJ-RXWSAZGZSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Antiproliferative activity against human SW480 cells
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 389.48, ALogP 3.4, HBA 5, HBD 2, PSA 74.58, QED 0.65
Compound (SMILES): O=C1N=C(N[C@@H]2C[C@H]2c2ccccc2)S/C1=C\c1ccc2ncccc2c1
InChIKey: FITGAYHGSUWBQP-VBNMPBEYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 371.47, ALogP 4.35, HBA 4, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): CC(C)(N)c1ccc(-c2nc(Nc3cccc(Br)c3)ncc2Cl)cc1
InChIKey: HXPISZQYKPVCLW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 417.74, ALogP 5.5, HBA 4, HBD 2, PSA 63.83, QED 0.59
Compound (SMILES): CC(C)(N)c1ccc(-c2nc(Nc3ccc(CCO)cc3)ncc2Cl)cc1
InChIKey: PLRCXTHWEOUWPE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 382.9, ALogP 4.27, HBA 5, HBD 3, PSA 84.06, QED 0.59
Compound (SMILES): CNCCc1ccc(Nc2ncc(Cl)c(-c3ccc(C(C)(C)N)cc3)n2)cc1
InChIKey: VZLVPTSUFJDRRQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 395.94, ALogP 4.5, HBA 5, HBD 3, PSA 75.86, QED 0.55