lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCNC(=O)N1c2ccccc2Sc2ccccc21.Cl
InChIKey: NEJVTJBGMQAKIK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by modified Ellman's spectrophotometric method
Measurement: Ki = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 341.48, ALogP 4.34, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CC(C)N(CCNC(=O)N1c2ccccc2Sc2ccccc21)C(C)C
InChIKey: VQXSEHDYYUTOPV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by modified Ellman's spectrophotometric method
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 369.53, ALogP 5.12, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): O=C(NCCN1CCCC1)N1c2ccccc2Sc2ccccc21
InChIKey: DUFNIJJWDMNBKO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by modified Ellman's spectrophotometric method
Measurement: Ki = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 339.46, ALogP 4.09, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): C/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1ccccc1)C(=O)OC
InChIKey: PRAPTEFMRAWCAM-OAJBDANUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of alpha-D-[U-14C]glucopyranoside uptake at human SGLT2 expressed in african green monkey COS1 cells after 30 mins by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 516.59, ALogP 3.51, HBA 8, HBD 0, PSA 77.54, QED 0.44
Compound (SMILES): C/C=C1/CN2[C@@H]3C[C@@]45c6cc(O)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1cc(O)c(O)c(O)c1)C(=O)OC
InChIKey: KQUFXNLUYHXCIV-QTRXUKGZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of alpha-D-[U-14C]glucopyranoside uptake at human SGLT2 expressed in african green monkey COS1 cells after 30 mins by liquid scintillation counting
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 550.56, ALogP 2.32, HBA 11, HBD 4, PSA 149.23, QED 0.25
Compound (SMILES): C/C=C1/C[N+]2([O-])[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1ccc(OC)c(OC)c1)C(=O)OC
InChIKey: CAQVRIQAFXXBGM-GSDABDDYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of alpha-D-[U-14C]glucopyranoside uptake at human SGLT2 expressed in african green monkey COS1 cells after 30 mins by liquid scintillation counting
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 592.65, ALogP 3.54, HBA 10, HBD 0, PSA 115.82, QED 0.2
Compound (SMILES): C/C=C1/C[N+]2([O-])[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC
InChIKey: LELCCVFXAKTLGY-AVGKHWAZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of alpha-D-[U-14C]glucopyranoside uptake at human SGLT2 expressed in african green monkey COS1 cells after 30 mins by liquid scintillation counting
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 622.67, ALogP 3.54, HBA 11, HBD 0, PSA 125.05, QED 0.19
Compound (SMILES): C/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)/C=C/c1ccccc1)C(=O)OC
InChIKey: AGIAKZIUEDYVAM-JNSBEWQRSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of alpha-D-[U-14C]glucopyranoside uptake at human SGLT2 expressed in african green monkey COS1 cells after 30 mins by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 542.63, ALogP 3.91, HBA 8, HBD 0, PSA 77.54, QED 0.31
Compound (SMILES): C/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(C)=O)C(=O)OC
InChIKey: JWEUDCHKYJCDJD-XPVAGYAJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of alpha-D-[U-14C]glucopyranoside uptake at human SGLT2 expressed in african green monkey COS1 cells after 30 mins by liquid scintillation counting
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 454.52, ALogP 2.21, HBA 8, HBD 0, PSA 77.54, QED 0.51
Compound (SMILES): C/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)CC)C(=O)OC
InChIKey: QFMJKUUFXXEIGZ-ANTLQJRQSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of alpha-D-[U-14C]glucopyranoside uptake at human SGLT2 expressed in african green monkey COS1 cells after 30 mins by liquid scintillation counting
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 468.55, ALogP 2.6, HBA 8, HBD 0, PSA 77.54, QED 0.48
Compound (SMILES): C/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COCc1ccccc1)C(=O)OC
InChIKey: MNIQABZMEGEMDV-JMIQPODXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of alpha-D-[U-14C]glucopyranoside uptake at human SGLT2 expressed in african green monkey COS1 cells after 30 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.61, ALogP 3.87, HBA 7, HBD 0, PSA 60.47, QED 0.44
Compound (SMILES): CCOc1cccc(/C=C2/SC(=O)NC2=O)c1O
InChIKey: LEPYUNMUAFIPOU-RMKNXTFCSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.29, ALogP 2.11, HBA 5, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccccc2F)S1
InChIKey: HWSHSFNYTZXIGL-YVMONPNESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 223.23, ALogP 2.15, HBA 3, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): CCC(C)COc1ccccc1/C=C1/SC(=O)NC1=O
InChIKey: VYLNOZVFZJQGNB-MDWZMJQESA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.37, ALogP 3.44, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)S1
InChIKey: XQTSESLEAASMKJ-CHHVJCJISA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.25, ALogP 4.9, HBA 4, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): O=C1NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)S1
InChIKey: HWOVMANHBOBQRW-VMPITWQZSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.24, ALogP 1.92, HBA 5, HBD 1, PSA 89.31, QED 0.49
Compound (SMILES): O=C(NCCN1CCCCC1)N1c2ccccc2Sc2ccccc21
InChIKey: KGBAXSJTPZPKIU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by modified Ellman's spectrophotometric method
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 353.49, ALogP 4.48, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): COc1ccc(/C(C)=N/OC(N)=O)cc1OC1CCCC1
InChIKey: STTRYQAGHGJXJJ-LICLKQGHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using [3H]-cAMP or [3H]-cGMP incubated for 30 mins by scintillation counting method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 292.34, ALogP 2.84, HBA 5, HBD 1, PSA 83.14, QED 0.51
Compound (SMILES): COc1cc(/C=C2/SC(=O)NC2=O)ccc1OCc1ccccc1
InChIKey: ZMPONXGAPWHWCS-MHWRWJLKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.39, ALogP 3.6, HBA 5, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): CCOc1cc2c(cc1/C=C1\SC(=O)NC1=O)OCO2
InChIKey: BLIYNBNXBQBXPC-WCIBSUBMSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.3, ALogP 2.14, HBA 6, HBD 1, PSA 73.86, QED 0.86
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: UEHTWMMZNLKDPS-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 394.85, ALogP 1.45, HBA 6, HBD 4, PSA 99.38, QED 0.61
Compound (SMILES): CCCOc1cc([C@]2(C)CNC(=O)O2)ccc1OC
InChIKey: PCCPERGCFKIYIS-AWEZNQCLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using [3H]-cAMP or [3H]-cGMP incubated for 30 mins by scintillation counting method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 265.31, ALogP 2.44, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): O=C1NC(=O)/C(=C\c2cc3c(cc2Br)OCO3)S1
InChIKey: ZKYVGMMEWZRAPH-XNWCZRBMSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.14, ALogP 2.5, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): COc1c(Br)cc(/C=C2\SC(=O)NC2=O)cc1Br
InChIKey: QXEKLTNOLUIGMQ-YWEYNIOJSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 = 65300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 393.06, ALogP 3.54, HBA 4, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): CCOc1cc(Br)cc(/C=C2\SC(=O)NC2=O)c1O
InChIKey: POQSLJJYFGNMIW-WTKPLQERSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.19, ALogP 2.88, HBA 5, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CCOc1cc(/C=C2/SC(=O)NC2=O)cc(Br)c1O
InChIKey: PAIQMMLSXDZBKP-WEVVVXLNSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.19, ALogP 2.88, HBA 5, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): COc1cc(/C=C2/SC(=O)NC2=O)cc(I)c1O
InChIKey: HKPHVGNWQVVMBC-XBXARRHUSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.16, ALogP 2.33, HBA 5, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(-c3cccc(Br)c3)o2)S1
InChIKey: QZGIBSQRUJENCA-KPKJPENVSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.19, ALogP 4.03, HBA 4, HBD 1, PSA 59.31, QED 0.83
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S1
InChIKey: OYRIOQSXKAXTAH-KPKJPENVSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.19, ALogP 4.03, HBA 4, HBD 1, PSA 59.31, QED 0.83
Compound (SMILES): COc1cc(-c2nc(NC(C)=O)sc2-c2ccncc2)cc(OC)c1OC
InChIKey: VDJVLRLNAOFIPW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.45, ALogP 3.86, HBA 7, HBD 1, PSA 82.57, QED 0.69
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)S1
InChIKey: UFBTYTGRUBUUIL-KPKJPENVSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.29, ALogP 3.41, HBA 4, HBD 1, PSA 59.31, QED 0.86
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)S1
InChIKey: LINLFOKYKLOFSG-IZZDOVSWSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.19, ALogP 4.58, HBA 4, HBD 1, PSA 59.31, QED 0.81
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)S1
InChIKey: LQGIBYQHUCRPIP-WUXMJOGZSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 340.19, ALogP 4.58, HBA 4, HBD 1, PSA 59.31, QED 0.81
Compound (SMILES): Cc1ccc(-c2ccc(/C=C3/SC(=O)NC3=O)o2)c(Br)c1
InChIKey: DGKRQVFGMGSFKL-NTUHNPAUSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.22, ALogP 4.34, HBA 4, HBD 1, PSA 59.31, QED 0.81
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(-c3ccc(F)c(Cl)c3)o2)S1
InChIKey: GPQDMFPUIYMMHB-WUXMJOGZSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.73, ALogP 4.06, HBA 4, HBD 1, PSA 59.31, QED 0.85
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S1
InChIKey: JOAMJRPTKCIKJW-WUXMJOGZSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 = 57600 nM (pChEMBL 4.239999771118164)
Descriptors: MW 340.19, ALogP 4.58, HBA 4, HBD 1, PSA 59.31, QED 0.81
Compound (SMILES): Cn1cnc2c(N[C@H]3C[C@H]4CC[C@@H]3C4)ncnc21
InChIKey: MTQYIGCUBBMQCJ-AEJSXWLSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Binding affinity to guinea pig adenosine A2A receptor
Measurement: Ki = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 243.31, ALogP 1.96, HBA 5, HBD 1, PSA 55.63, QED 0.88
Compound (SMILES): OC1CCC(Nc2nc(-c3ccccc3)nc3[nH]ccc23)CC1
InChIKey: RBZNJGHIKXAKQE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to rat adenosine A1 receptor
Measurement: Ki = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 308.39, ALogP 3.34, HBA 4, HBD 3, PSA 73.83, QED 0.69
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(OC)cc3)c(=O)[nH]c12
InChIKey: XOHNDYRNYQARPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki = 27.95 nM (pChEMBL 7.550000190734863)
Descriptors: MW 438.52, ALogP 4.09, HBA 5, HBD 2, PSA 89.65, QED 0.44
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c12
InChIKey: WWELUXQZNVVTBE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 426.49, ALogP 4.22, HBA 4, HBD 2, PSA 80.42, QED 0.48
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccccc3)c(Cl)nc12
InChIKey: ZUENDXIRQKLKPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki = 496.7 nM (pChEMBL 6.300000190734863)
Descriptors: MW 426.94, ALogP 5.44, HBA 4, HBD 1, PSA 60.45, QED 0.35
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@]2(COP(=O)(O)O)C[C@H]12
InChIKey: FTSUGKZNIRUKKK-OFVUKCMBSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human P2Y1 receptor expressed in human 1321N1 cells by PLC assay
Measurement: EC50 = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 391.71, ALogP -0.55, HBA 9, HBD 5, PSA 176.84, QED 0.34
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccc(O)c(C(=O)O)c3)o2)S1
InChIKey: SXAUTKUIIXFACR-SDQBBNPISA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 331.31, ALogP 2.67, HBA 6, HBD 3, PSA 116.84, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)/C(=C3\SC(=S)NC3=O)c3ccccc32)cc1
InChIKey: QNMKHHLSUSDJFU-PFONDFGASA-N
Target: LL-diaminopimelate aminotransferase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q93ZN9
Assay: Inhibition of Arabidopsis thaliana LL-DAP-AT expressed in Escherichia coli by aminobenzaldehyde-based assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 416.51, ALogP 2.59, HBA 6, HBD 1, PSA 83.55, QED 0.6
Compound (SMILES): CCCn1c(=O)c2c(ncn2CCN(CC)CCO)n(CCc2ccc(N)cc2)c1=O
InChIKey: VNYUXHOJOYUEEJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 428.54, ALogP 0.91, HBA 9, HBD 2, PSA 111.31, QED 0.44
Compound (SMILES): CNc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1
InChIKey: WZXFOAZZXYPSMA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 294.38, ALogP 4.08, HBA 4, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CNc1nc(-c2ccccc2)c(C(=O)c2ccc(OC)cc2)s1
InChIKey: BGYXBDWCLAKHEF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 324.41, ALogP 4.09, HBA 5, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(Cl)cc3)c(Cl)nc12
InChIKey: KMOLAOJTGUCZGO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki = 1008 nM (pChEMBL 6)
Descriptors: MW 461.39, ALogP 6.09, HBA 4, HBD 1, PSA 60.45, QED 0.29
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCCc3ccccc3)c(Cl)nc12
InChIKey: VCMJTAVRHDVBBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki = 1068 nM (pChEMBL 5.96999979019165)
Descriptors: MW 440.97, ALogP 5.83, HBA 4, HBD 1, PSA 60.45, QED 0.3
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(OC)cc3)c(Cl)nc12
InChIKey: LHRNJHNQJHRXON-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 456.97, ALogP 5.45, HBA 5, HBD 1, PSA 69.68, QED 0.31
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(F)cc3)c(Cl)nc12
InChIKey: IQGATJOTVOKJCZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 444.93, ALogP 5.58, HBA 4, HBD 1, PSA 60.45, QED 0.33
Compound (SMILES): CNc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1
InChIKey: OFCNQBFNYGMDQT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 328.82, ALogP 4.74, HBA 4, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): CCOC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1
InChIKey: VMTZCTQCFMWSEO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 352.42, ALogP 4.61, HBA 5, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): CCOC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccc(OC)cc2)s1
InChIKey: JIYLUSOKVKCFJF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.44, ALogP 4.62, HBA 6, HBD 1, PSA 77.52, QED 0.63
Compound (SMILES): CCOC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1
InChIKey: QLDONWGCRXGAIQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 386.86, ALogP 5.26, HBA 5, HBD 1, PSA 68.29, QED 0.61
Compound (SMILES): O=C(c1ccccc1)c1sc(Nc2ccccc2)nc1-c1ccccc1
InChIKey: LQFHHNJNCSFAOJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 356.45, ALogP 5.78, HBA 4, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): COc1cc([C@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@@H]2CO)ccc1O
InChIKey: BMLIIPOXVWESJG-KEDVUCMTSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Mixed type inhibition of diphenolase activity of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA substrate by UV-Vis spectrophotometry based Dixon plot analysis
Measurement: Ki = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 482.44, ALogP 2.4, HBA 10, HBD 6, PSA 166.14, QED 0.33
Compound (SMILES): CC(=O)NN1C(=O)/C(=C/c2ccc(Br)o2)SC1=S
InChIKey: TXLJNTGPMJQXJR-DAXSKMNVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.22, ALogP 2.29, HBA 5, HBD 1, PSA 62.55, QED 0.66
Compound (SMILES): Cc1ccsc1/C=C1\SC(=S)N(CC2CCCO2)C1=O
InChIKey: PJPVQHJGBFTRDK-GHXNOFRVSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.48, ALogP 3.44, HBA 5, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): COc1ccc(C(=O)c2sc(Nc3ccccc3)nc2-c2ccccc2)cc1
InChIKey: IRJBYMFVFODZTL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 386.48, ALogP 5.79, HBA 5, HBD 1, PSA 51.22, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)c2sc(Nc3ccccc3)nc2-c2ccccc2)cc1
InChIKey: FJMIUNJCELHTHX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 370.48, ALogP 6.09, HBA 4, HBD 1, PSA 41.99, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)c2sc(Nc3ccccc3)nc2-c2ccccc2)cc1
InChIKey: IILYBKYBRATCRC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 434.54, ALogP 5.19, HBA 6, HBD 1, PSA 76.13, QED 0.42
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccccc1
InChIKey: PCQHQQZQXRSVDE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 384.46, ALogP 5.29, HBA 4, HBD 1, PSA 59.06, QED 0.48
Compound (SMILES): COc1ccc(C(=O)c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: HXUJIGVGVYJAGZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 414.49, ALogP 5.3, HBA 5, HBD 1, PSA 68.29, QED 0.43
Compound (SMILES): COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O
InChIKey: SEBFKMXJBCUCAI-WAABAYLZSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of OATP1B3 (unknown origin) expressed in HEK293 cells assessed as reduction of [3H]estradiol-17beta-glucuronide uptake after 3 mins by beta-counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): COc1cc([C@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)ccc1O
InChIKey: FDQAOULAVFHKBX-HKTJVKLFSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Mixed type inhibition of diphenolase activity of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA substrate by UV-Vis spectrophotometry based Dixon plot analysis
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
InChIKey: LEVWYRKDKASIDU-IMJSIDKUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.31, ALogP -0.81, HBA 6, HBD 4, PSA 126.64, QED 0.34
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: OJSUGALSWDZDPW-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 587.04, ALogP 4.77, HBA 5, HBD 1, PSA 100.62, QED 0.45
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: SDSTZLISEIZBEK-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 620.59, ALogP 5.14, HBA 5, HBD 1, PSA 100.62, QED 0.39
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cc1
InChIKey: SSUGDKOLNYAHSD-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 595.67, ALogP 4.19, HBA 6, HBD 1, PSA 103.86, QED 0.44
Compound (SMILES): CCOC(=O)CN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)c1ccc(F)cc1
InChIKey: IUDVWUDBPHRZIE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.05% Tween-20
Measurement: IC50 = 11220 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.42, ALogP 2.99, HBA 5, HBD 1, PSA 88.7, QED 0.57
Compound (SMILES): NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cccnc3Cl)cc1-2
InChIKey: YNKFKLFVTKMEFQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 487.9, ALogP 3.77, HBA 7, HBD 2, PSA 121.36, QED 0.42
Compound (SMILES): NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cccnc3N)cc1-2
InChIKey: HESZCBPBMARJCH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 468.47, ALogP 2.7, HBA 8, HBD 3, PSA 147.38, QED 0.42
Compound (SMILES): CNc1ncccc1C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc3c(c1)OCO3)CC2
InChIKey: ITAROIZXXBCKOA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 482.5, ALogP 3.15, HBA 8, HBD 3, PSA 133.39, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1ccc(F)cc1)Cc1cccc(Cl)c1O
InChIKey: LEJHECNHNIKBPL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.84, ALogP 5.42, HBA 2, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1ccc(F)cc1)Cc1cccc(Br)c1O
InChIKey: DOFNHGGYAVHZBW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 429.29, ALogP 5.53, HBA 2, HBD 2, PSA 52.57, QED 0.56
Compound (SMILES): O=C(c1ccncc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: MBLSOEXVEPXAFY-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 553.58, ALogP 3.52, HBA 6, HBD 1, PSA 113.51, QED 0.5
Compound (SMILES): O=C(c1ccccn1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: KTXPWQMRCCXMLX-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 553.58, ALogP 3.52, HBA 6, HBD 1, PSA 113.51, QED 0.5
Compound (SMILES): O=C(c1cccnc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: KRQSYJIYPLUQBO-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 553.58, ALogP 3.52, HBA 6, HBD 1, PSA 113.51, QED 0.5
Compound (SMILES): CCOc1cccc2cc(C(=O)OCC(=O)c3c[nH]c4ccccc34)c(=O)oc12
InChIKey: VIFIENAOUFLWLB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.05% Tween-20
Measurement: IC50 = 22390 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.38, ALogP 3.71, HBA 6, HBD 1, PSA 98.6, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)OC(C(=O)NC1CC1)c1ccccc1
InChIKey: NDBSWSJMVDPDIJ-MDWZMJQESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.05% Tween-20
Measurement: IC50 = 44670 nM (pChEMBL 4.349999904632568)
Descriptors: MW 389.37, ALogP 4.28, HBA 3, HBD 1, PSA 55.4, QED 0.59
Compound (SMILES): O=C(OCc1cn2ccccc2n1)c1c2c(nc3ccccc13)CCC2
InChIKey: IJYKXCKKSBTODR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.05% Tween-20
Measurement: IC50 = 50120 nM (pChEMBL 4.300000190734863)
Descriptors: MW 343.39, ALogP 3.73, HBA 5, HBD 0, PSA 56.49, QED 0.53
Compound (SMILES): CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2ccc(C)cc2)nc1C
InChIKey: LXAKQLULUBLGTI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.05% Tween-20
Measurement: IC50 = 50120 nM (pChEMBL 4.300000190734863)
Descriptors: MW 478.5, ALogP 4.93, HBA 7, HBD 0, PSA 89.71, QED 0.39
Compound (SMILES): NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cccnc3Cl)cc1-2
InChIKey: SYFDUZQHFKRFGW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 461.88, ALogP 4.18, HBA 5, HBD 2, PSA 102.9, QED 0.44
Compound (SMILES): Cc1cccc(CN(Cc2ccc(F)cc2)C(=O)Nc2ccccc2)c1O
InChIKey: HOMOYDOJHAMLLJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 21710 nM (pChEMBL 4.659999847412109)
Descriptors: MW 364.42, ALogP 5.07, HBA 2, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1ccc(F)cc1)Cc1cc(Cl)cc(Cl)c1O
InChIKey: HHAIRBJJFBLIDZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 419.28, ALogP 6.07, HBA 2, HBD 2, PSA 52.57, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1ccc(F)cc1)Cc1cc(Br)cc(Br)c1O
InChIKey: XCGWRJUUHHWCDA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 508.19, ALogP 6.29, HBA 2, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): Cc1cc(C)c(O)c(CN(Cc2ccc(F)cc2)C(=O)Nc2ccccc2)c1
InChIKey: YFTNIUONYOIXQQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 27350 nM (pChEMBL 4.559999942779541)
Descriptors: MW 378.45, ALogP 5.38, HBA 2, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1ccc(O)cc1)Cc1cccc(Cl)c1O
InChIKey: OKZGFLXEHJXCJM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 382.85, ALogP 4.99, HBA 3, HBD 3, PSA 72.8, QED 0.58
Compound (SMILES): O=C(c1ccc(Cl)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: PVSIUMMRWKXDQI-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 588.03, ALogP 4.17, HBA 6, HBD 1, PSA 113.51, QED 0.43
Compound (SMILES): O=C(c1ccc(C(F)(F)F)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: JXGZVPQNJLPIJI-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 621.58, ALogP 4.54, HBA 6, HBD 1, PSA 113.51, QED 0.4
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cn1
InChIKey: XFTABBDNRWFISL-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 596.65, ALogP 3.58, HBA 7, HBD 1, PSA 116.75, QED 0.44
Compound (SMILES): O=C(c1ccc(N2CCCC2)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: BJYVJTMJQKDWCY-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 622.69, ALogP 4.12, HBA 7, HBD 1, PSA 116.75, QED 0.42
Compound (SMILES): O=C(c1ccc(N2CCOCC2)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: AERQFFVIPCVLOX-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 638.69, ALogP 3.35, HBA 8, HBD 1, PSA 125.98, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)CC1
InChIKey: KSXYQIJYFSNPEV-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 659.75, ALogP 4.45, HBA 7, HBD 1, PSA 130.16, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CC(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)CC1
InChIKey: RGUYWJIIGGMBKL-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 673.78, ALogP 4.84, HBA 7, HBD 1, PSA 130.16, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@H](C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)C1
InChIKey: HOTXSNGAZNYULY-IBGZPJMESA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 645.72, ALogP 4.06, HBA 7, HBD 1, PSA 130.16, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@H](C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)C1
InChIKey: HOTXSNGAZNYULY-LJQANCHMSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 645.72, ALogP 4.06, HBA 7, HBD 1, PSA 130.16, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1
InChIKey: IYNSTUJMKUTNSD-XBXARRHUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.29, ALogP 4.02, HBA 4, HBD 1, PSA 76.26, QED 0.58
Compound (SMILES): CNc1ccc(Cl)c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CC3)n1
InChIKey: DYGPWCVJUIPLJF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 516.95, ALogP 3.81, HBA 8, HBD 3, PSA 133.39, QED 0.37
Compound (SMILES): NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3nc(N4CCOCC4)ccc3Cl)cc1-2
InChIKey: KFENJMYMYDFMHB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 573.01, ALogP 3.6, HBA 9, HBD 2, PSA 133.83, QED 0.37
Compound (SMILES): NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3nc(N4CCOCC4)ccc3Cl)cc1-2
InChIKey: GECJKLBXKZXLHK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 546.99, ALogP 4.01, HBA 7, HBD 2, PSA 115.37, QED 0.39
Compound (SMILES): CN1CCN(c2ccc(Cl)c(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc5c(c3)OCO5)CC4)n2)CC1
InChIKey: MJTUIJUSFZYMLG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 586.05, ALogP 3.52, HBA 9, HBD 2, PSA 127.84, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1ccc(O)cc1)Cc1cccc(Br)c1O
InChIKey: AMPJVHBLKDNTBD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 427.3, ALogP 5.09, HBA 3, HBD 3, PSA 72.8, QED 0.53
Compound (SMILES): Cc1cccc(CN(Cc2ccc(O)cc2)C(=O)Nc2ccccc2)c1O
InChIKey: ADGFMMGNBWOIFL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 362.43, ALogP 4.64, HBA 3, HBD 3, PSA 72.8, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1ccc(O)cc1)Cc1cc(Cl)cc(Cl)c1O
InChIKey: UPLFXZLXSLLHMJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 417.29, ALogP 5.64, HBA 3, HBD 3, PSA 72.8, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1ccc(O)cc1)Cc1cc(Br)cc(Br)c1O
InChIKey: YSWRUZSGHZDWJW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 506.19, ALogP 5.86, HBA 3, HBD 3, PSA 72.8, QED 0.41
Compound (SMILES): Cc1cc(C)c(O)c(CN(Cc2ccc(O)cc2)C(=O)Nc2ccccc2)c1
InChIKey: NBVZPICHNRCCJN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 376.46, ALogP 4.95, HBA 3, HBD 3, PSA 72.8, QED 0.59
Compound (SMILES): C[Si](C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: QKLVIEPOQYTQHX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated intracellular 45Ca2+ influx by scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 421.66
Compound (SMILES): CC[Si](C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: LRDVUUNFWXCBRV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated intracellular 45Ca2+ influx by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 435.69
Compound (SMILES): O=C(C1CCNCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: CMBLTTQIISKVDF-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 559.63, ALogP 2.81, HBA 6, HBD 2, PSA 112.65, QED 0.56
Compound (SMILES): O=C(CC1CCNCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: AELXQWOSRFXARF-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 573.66, ALogP 3.2, HBA 6, HBD 2, PSA 112.65, QED 0.53