lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(N)=NC(=O)c1oc(-c2cccc(Cl)c2)cc1-n1cccc1
InChIKey: KQKWSDLURBHTRU-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 328.76, ALogP 2.8, HBA 3, HBD 2, PSA 99.54, QED 0.57
Compound (SMILES): Cc1cc(-c2ccccc2)oc1C(=O)N=C(N)N
InChIKey: WFTHLIYFQLBXHA-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 243.27, ALogP 1.67, HBA 2, HBD 2, PSA 94.61, QED 0.62
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2Cl)oc1C(=O)N=C(N)N
InChIKey: DMBYSALYVZPAGF-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 312.16, ALogP 2.98, HBA 2, HBD 2, PSA 94.61, QED 0.66
Compound (SMILES): CCc1cc(-c2cccc(Cl)c2)oc1C(=O)N=C(N)N
InChIKey: OMOOUBURSFCFRC-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 291.74, ALogP 2.58, HBA 2, HBD 2, PSA 94.61, QED 0.67
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(-c2ccccc2)c(C(=O)N=C(N)N)o1
InChIKey: HTGDIIRXSLGZJD-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 369.81, ALogP 3.69, HBA 3, HBD 2, PSA 103.84, QED 0.54
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)c2c1CCC2
InChIKey: MQQUYERLSYUAIA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 504.53, ALogP 6.41, HBA 5, HBD 1, PSA 64.99, QED 0.32
Compound (SMILES): Cc1c(CN(C)CC(O)c2ccc(O)cc2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12
InChIKey: LJNTWCVADOVPNJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 526.06, ALogP 4.36, HBA 7, HBD 3, PSA 94.8, QED 0.32
Compound (SMILES): CN(C)c1ccc(C#Cc2cnc(OCCOCCOCCF)c(I)c2)cc1
InChIKey: WZZGJPUMEOHNNV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid plaque in human brain homogenates
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 498.34, ALogP 3.53, HBA 5, HBD 0, PSA 43.82, QED 0.29
Compound (SMILES): CN(C)c1ccc(C#Cc2cnc(OCCO)c(I)c2)cc1
InChIKey: ZAFMFCYTFSTOIW-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid plaque in human brain homogenates
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 408.24, ALogP 2.52, HBA 4, HBD 1, PSA 45.59, QED 0.62
Compound (SMILES): CN(C)c1ccc(C#Cc2cnc(OCCOCCOCCF)c(Br)c2)cc1
InChIKey: SRTBJZBFZKIXSL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid plaque in human brain homogenates
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 451.34, ALogP 3.69, HBA 5, HBD 0, PSA 43.82, QED 0.41
Compound (SMILES): CN(C)c1ccc(C#Cc2cnc(OCCO)c(Br)c2)cc1
InChIKey: MFEHCWNWXVCYGN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid plaque in human brain homogenates
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 361.24, ALogP 2.68, HBA 4, HBD 1, PSA 45.59, QED 0.85
Compound (SMILES): CNc1ccc(C#Cc2cnc(OCCOCCOCCF)c(Br)c2)cc1
InChIKey: NXCGPCCUSYQNMB-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid plaque in human brain homogenates
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 437.31, ALogP 3.67, HBA 5, HBD 1, PSA 52.61, QED 0.45
Compound (SMILES): CNc1ccc(C#Cc2cnc(OCCO)c(Br)c2)cc1
InChIKey: FOHLLHPDMAIYAF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid plaque in human brain homogenates
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 347.21, ALogP 2.66, HBA 4, HBD 2, PSA 54.38, QED 0.84
Compound (SMILES): CNc1ccc(C#Cc2cnc(OCCO)c(I)c2)cc1
InChIKey: OZGNOWCNSLZYKY-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid plaque in human brain homogenates
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 394.21, ALogP 2.5, HBA 4, HBD 2, PSA 54.38, QED 0.62
Compound (SMILES): OCCOc1ncc(C#Cc2ccc(O)cc2)cc1I
InChIKey: NKVDHJGDPLMDJP-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid plaque in human brain homogenates
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 381.17, ALogP 2.16, HBA 4, HBD 2, PSA 62.58, QED 0.63
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: ATEBXHFBFRCZMA-VXTBVIBXSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 847.02, ALogP 4.62, HBA 14, HBD 5, PSA 205.55, QED 0.26
Compound (SMILES): c1ccc2c(-c3cnc4[nH]nc(-c5nc6ccccc6[nH]5)c4c3)cncc2c1
InChIKey: UBDAMLJKQGPQFB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 362.4, ALogP 4.72, HBA 4, HBD 2, PSA 83.14, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: JQGYLSVNECRZHW-QQMZDXHTSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 dimer DNA binding activity by ELISA after 30 mins
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 841.85, ALogP -1.43, HBA 11, HBD 10, PSA 333.19, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(-c2nn[nH]n2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: KAJXOMRZAJJYLO-QQMZDXHTSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 dimer DNA binding activity by ELISA after 30 mins
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 813.91, ALogP -1.72, HBA 12, HBD 9, PSA 320.89, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(Cc2nn[nH]n2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: VSAFYQYZXQWCSQ-NKXNACQRSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 dimer DNA binding activity by ELISA after 30 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 827.94, ALogP -1.8, HBA 12, HBD 9, PSA 320.89, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OCC(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: KPWNMHYQGBROOC-NKXNACQRSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 dimer DNA binding activity by ELISA after 30 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 819.91, ALogP -1.44, HBA 11, HBD 9, PSA 312.96, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: OSXGHCUHHOBOHE-QQMZDXHTSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 dimer DNA binding activity by ELISA after 30 mins
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 863.92, ALogP -1.99, HBA 12, HBD 10, PSA 350.26, QED 0.05
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1O
InChIKey: KAICHBSRWFIESE-UITAMQMPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 251.26, ALogP 1.72, HBA 5, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\SC(=O)NC2=O)cc1O
InChIKey: MHRJJGJJVMGLRQ-UITAMQMPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity using L-tyrosine as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 251.26, ALogP 1.72, HBA 5, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(CC(=O)O)C2=O)ccc1O
InChIKey: JYPGFVKSBHLKEF-YHYXMXQVSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine aldose reductase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 309.3, ALogP 1.52, HBA 6, HBD 2, PSA 104.14, QED 0.81
Compound (SMILES): O=C(O)COc1ccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1
InChIKey: JLPBSAAQLITCHZ-YHYXMXQVSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine aldose reductase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 337.31, ALogP 1.27, HBA 6, HBD 2, PSA 121.21, QED 0.74
Compound (SMILES): O=C(O)COc1cccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)c1
InChIKey: YKFZNZMTZIGYJK-YHYXMXQVSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine aldose reductase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 337.31, ALogP 1.27, HBA 6, HBD 2, PSA 121.21, QED 0.74
Compound (SMILES): NC(=O)CNC[C@H]1CC[C@]2(CC1)OO[C@]1(O2)C2CC3CC(C2)CC1C3
InChIKey: RTISLUNVDWEWQD-UWUANXTMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 350.46, ALogP 2.08, HBA 5, HBD 2, PSA 82.81, QED 0.76
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(CC(=O)O)C2=O)ccc1OCC(=O)O
InChIKey: GTURPOSIMKMRJF-WZUFQYTHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine aldose reductase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 367.34, ALogP 1.28, HBA 7, HBD 2, PSA 130.44, QED 0.68
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1OCC(=O)O
InChIKey: DLKPSHJFPIKYCB-WZUFQYTHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine aldose reductase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.34, ALogP 1.28, HBA 7, HBD 2, PSA 130.44, QED 0.68
Compound (SMILES): COc1cc(-c2csc3c(N)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: NXOHQIMOLIIQMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 443.53, ALogP 4.88, HBA 7, HBD 3, PSA 108.19, QED 0.37
Compound (SMILES): COc1cc(-c2csc3c(NC(=O)CCN4CCCC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: FBPGKQDWCDVDJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 568.7, ALogP 5.72, HBA 8, HBD 3, PSA 114.51, QED 0.22
Compound (SMILES): COc1cc(-c2csc3c(NC(=O)NCCN4CCCC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: VWOCJYLYEFQULE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 583.72, ALogP 5.52, HBA 8, HBD 4, PSA 126.54, QED 0.19
Compound (SMILES): COc1cc(-c2csc3c(C(=O)O)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: MWJFNVFDZCFPPL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.53, ALogP 5, HBA 7, HBD 3, PSA 119.47, QED 0.33
Compound (SMILES): COc1cc(-c2csc3c(C(N)=O)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: ZDVCYYIVZCYZRL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 471.54, ALogP 4.4, HBA 7, HBD 3, PSA 125.26, QED 0.35
Compound (SMILES): COc1cc(-c2csc3c(C(=O)NCCN(C)C)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: PKOSLEYNVYFBGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 542.67, ALogP 4.59, HBA 8, HBD 3, PSA 114.51, QED 0.26
Compound (SMILES): COc1cc(-c2csc3c(C(=O)N4CCN(C)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: OLYJKDUGZAYMCA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 554.68, ALogP 4.69, HBA 8, HBD 2, PSA 105.72, QED 0.33
Compound (SMILES): COc1cc(-c2csc3c(C(=O)NCCN4CCCC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: VCHBPSBTFPJNQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 568.7, ALogP 5.12, HBA 8, HBD 3, PSA 114.51, QED 0.24
Compound (SMILES): COc1cc(-c2csc3c(/C=C/C(N)=O)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: OFAXDINKUHRRHD-CSKARUKUSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 497.58, ALogP 4.8, HBA 7, HBD 3, PSA 125.26, QED 0.29
Compound (SMILES): COc1cc(-c2csc3c2C(N)=NCC3/C=C/C(=O)NC2CCNCC2)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: MFWAQKDWCCUZIR-CSKARUKUSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 582.73, ALogP 4.39, HBA 8, HBD 4, PSA 122.77, QED 0.24
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CO)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: LZUIUNLRQLIPOW-FNORWQNLSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 484.58, ALogP 5.3, HBA 7, HBD 3, PSA 102.4, QED 0.3
Compound (SMILES): COc1cc(-c2csc3c(CCCO)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: BGPDVHQUNWLDHE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 486.6, ALogP 5.22, HBA 7, HBD 3, PSA 102.4, QED 0.29
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CN)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: ILBNLOZJWDFVCU-FNORWQNLSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 483.6, ALogP 5.27, HBA 7, HBD 3, PSA 108.19, QED 0.3
Compound (SMILES): CCN(CC)C/C=C\c1cnc(N)c2c(-c3ccc(NC(=O)c4cc5ccccc5n4C)c(OC)c3)csc12
InChIKey: HFNVVIKLQRUGQK-LUAWRHEFSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 539.71, ALogP 6.65, HBA 7, HBD 2, PSA 85.41, QED 0.22
Compound (SMILES): CCN(CC)C/C=C/c1cnc(N)c2c(-c3ccc(NC(=O)c4cc5ccccc5n4C)c(OC)c3)csc12
InChIKey: HFNVVIKLQRUGQK-PKNBQFBNSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 539.71, ALogP 6.65, HBA 7, HBD 2, PSA 85.41, QED 0.22
Compound (SMILES): CSC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1C(C)C
InChIKey: CJJSYYLZHUPKBQ-SDXDJHTJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 352.59, ALogP 5.52, HBA 4, HBD 0, PSA 15.6, QED 0.65
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CNS(C)(=O)=O)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: PPMIDRHAKGRIKM-SOFGYWHQSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 561.69, ALogP 4.86, HBA 8, HBD 3, PSA 128.34, QED 0.25
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CNC(=O)Nc4ccccc4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: CJSQOSUWJWUEGC-CSKARUKUSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 602.72, ALogP 7.13, HBA 7, HBD 4, PSA 123.3, QED 0.15
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CNC(C)=O)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: OSBSHONVJZRYJR-SOFGYWHQSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 525.63, ALogP 5.45, HBA 7, HBD 3, PSA 111.27, QED 0.26
Compound (SMILES): CCC1(CC)CS/C(=N\c2ccccc2C(C)C)N(C(=S)SC)C1
InChIKey: DXKOBTCZRMSTAD-JZJYNLBNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 380.65, ALogP 6.3, HBA 4, HBD 0, PSA 15.6, QED 0.57
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CN4CCN(C)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: NDNFHQMGFQRRBP-SOFGYWHQSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 566.73, ALogP 5.56, HBA 8, HBD 2, PSA 88.65, QED 0.27
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CN4CCN(c5ccccc5)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: MUWSIXAPOWUMQR-CSKARUKUSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 628.8, ALogP 7.13, HBA 8, HBD 2, PSA 88.65, QED 0.19
Compound (SMILES): CSC(=S)N1CC2(CC2)CS/C1=N\c1ccccc1C(C)C
InChIKey: HQKCOZXHZCXACL-SDXDJHTJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 350.58, ALogP 5.27, HBA 4, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CN4CCN(C)C(=O)C4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: WTVUASDNYHGXRT-SOFGYWHQSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 580.71, ALogP 5.09, HBA 8, HBD 2, PSA 105.72, QED 0.28
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CNC4CCNCC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: DAQLGBCGVAJYAG-FNORWQNLSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 566.73, ALogP 5.65, HBA 8, HBD 4, PSA 106.23, QED 0.19
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CN[C@H]4CC[C@H](N)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: FRQGIFZNGIECRT-LSKJDRFGSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 580.76, ALogP 6.17, HBA 8, HBD 4, PSA 120.22, QED 0.17
Compound (SMILES): CSC(=S)N1CC2(CCCC2)CS/C1=N\c1ccccc1C(C)C
InChIKey: YJLQIWLIOIXJFX-JZJYNLBNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 378.63, ALogP 6.05, HBA 4, HBD 0, PSA 15.6, QED 0.58
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CN[C@H]4CC[C@@H](N)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: FRQGIFZNGIECRT-XPNRABICSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 580.76, ALogP 6.17, HBA 8, HBD 4, PSA 120.22, QED 0.17
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccccc1C(C)C
InChIKey: VZQYVNIVEHUAAG-UZYVYHOESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 392.66, ALogP 6.44, HBA 4, HBD 0, PSA 15.6, QED 0.54
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CN4CCC(O)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: KVZQUFXKOOQCNY-FNORWQNLSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 567.72, ALogP 5.77, HBA 8, HBD 3, PSA 105.64, QED 0.23
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc(C(C)C)c1
InChIKey: CBHIRTLETMWDKZ-UZYVYHOESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 392.66, ALogP 6.44, HBA 4, HBD 0, PSA 15.6, QED 0.54
Compound (SMILES): COc1cc(-c2nn(C)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: HGLHTBMFKAIGGR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 427.47, ALogP 3.37, HBA 8, HBD 2, PSA 112.88, QED 0.45
Compound (SMILES): COc1cc(-c2csc3ccnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: QOGABFPXGGFNMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 428.52, ALogP 5.3, HBA 6, HBD 2, PSA 82.17, QED 0.41
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccc(C(C)C)cc1
InChIKey: IRYBTTRSBWJCIU-UZYVYHOESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 392.66, ALogP 6.44, HBA 4, HBD 0, PSA 15.6, QED 0.54
Compound (SMILES): COc1ccccc1/N=C1\SCC2(CCCCC2)CN1C(=S)SC
InChIKey: WNLPICMXFSRWRC-MNDPQUGUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 380.6, ALogP 5.33, HBA 5, HBD 0, PSA 24.83, QED 0.65
Compound (SMILES): COc1cccc(/N=C2\SCC3(CCCCC3)CN2C(=S)SC)c1
InChIKey: ULWUDPXCCFIOGU-MNDPQUGUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 380.6, ALogP 5.33, HBA 5, HBD 0, PSA 24.83, QED 0.65
Compound (SMILES): COc1ccc(/N=C2\SCC3(CCCCC3)CN2C(=S)SC)cc1
InChIKey: UNJWCCBKNPBZBO-MNDPQUGUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 380.6, ALogP 5.33, HBA 5, HBD 0, PSA 24.83, QED 0.65
Compound (SMILES): CCc1ccc(/N=C2\SCC3(CCCCC3)CN2C(=S)SC)cc1
InChIKey: HLUAOFFXZVLDCJ-JZJYNLBNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 378.63, ALogP 5.88, HBA 4, HBD 0, PSA 15.6, QED 0.6
Compound (SMILES): CCCc1ccc(/N=C2\SCC3(CCCCC3)CN2C(=S)SC)cc1
InChIKey: QYVRBRNOALCYIZ-UZYVYHOESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 392.66, ALogP 6.27, HBA 4, HBD 0, PSA 15.6, QED 0.56
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccc(C(F)(F)F)cc1
InChIKey: QUYQGWYDVFNKMH-JCMHNJIXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 418.58, ALogP 6.34, HBA 4, HBD 0, PSA 15.6, QED 0.49
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccc(OC(F)(F)F)cc1
InChIKey: SUZMIXFXCJNFFN-JCMHNJIXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 434.57, ALogP 6.22, HBA 5, HBD 0, PSA 24.83, QED 0.51
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccc(C#N)cc1
InChIKey: BCQISXRXOQRPFE-SILNSSARSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 375.59, ALogP 5.19, HBA 5, HBD 0, PSA 39.39, QED 0.63
Compound (SMILES): CCOc1ccccc1/N=C1\SCC2(CCCCC2)CN1C(=S)SC
InChIKey: SXFGFUVAZIUCCH-JZJYNLBNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 394.63, ALogP 5.72, HBA 5, HBD 0, PSA 24.83, QED 0.61
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccccc1C(F)(F)F
InChIKey: DIRZYMAGAIGCPF-JCMHNJIXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 418.58, ALogP 6.34, HBA 4, HBD 0, PSA 15.6, QED 0.49
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cccc(C(=O)NS(C)(=O)=O)c1
InChIKey: CFMJETAXNILTNQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 575.43, ALogP 5.76, HBA 5, HBD 1, PSA 77.4, QED 0.3
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)NS(=O)(=O)c2ccccc2)c1
InChIKey: HLRZUVUAZVWJQC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 557.07, ALogP 6.8, HBA 5, HBD 1, PSA 77.4, QED 0.23
Compound (SMILES): Cc1ccc(-c2ccccc2OCc2ccccc2)n1-c1cccc(C(=O)NS(=O)(=O)c2ccccc2)c1
InChIKey: VAOGIXWURJDBHV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 522.63, ALogP 6.15, HBA 5, HBD 1, PSA 77.4, QED 0.27
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)NC(=O)c1cccc(-n2c(C)ccc2-c2ccccc2OCc2ccccc2)c1
InChIKey: YBWLEEJNTWDKOA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 541.63, ALogP 5.76, HBA 7, HBD 1, PSA 103.43, QED 0.27
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(S(=O)(=O)NC(=O)c2ccccc2)c1
InChIKey: SRGIEUDQOONSHE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 557.07, ALogP 6.8, HBA 5, HBD 1, PSA 77.4, QED 0.23
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: AFNUTNZHQMPJDX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 557.07, ALogP 6.8, HBA 5, HBD 1, PSA 77.4, QED 0.23
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1
InChIKey: JWBNPWWTNZXBID-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 620.33, ALogP 8.38, HBA 3, HBD 1, PSA 34.39, QED 0.22
Compound (SMILES): Cc1ccc(-c2ccccc2OCc2ccccc2)n1-c1cccc(S(C)(=O)=O)c1
InChIKey: URIVFCUMKNOLFX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 417.53, ALogP 5.44, HBA 4, HBD 0, PSA 48.3, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(S(C)(=O)=O)c1
InChIKey: HADQYKDTRJVAEB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 451.98, ALogP 6.09, HBA 4, HBD 0, PSA 48.3, QED 0.36
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2)n1-c1cccc(S(C)(=O)=O)c1
InChIKey: PNMUEHSTRDUQJM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 496.43, ALogP 6.2, HBA 4, HBD 0, PSA 48.3, QED 0.32
Compound (SMILES): Cc1ccc(-c2ccccc2OCc2ccccc2)n1-c1ccc(S(C)(=O)=O)cc1
InChIKey: KRDJNCIZLJNZCU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.53, ALogP 5.44, HBA 4, HBD 0, PSA 48.3, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1ccc(S(C)(=O)=O)cc1
InChIKey: RCNMZZLPJHJYAW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 451.98, ALogP 6.09, HBA 4, HBD 0, PSA 48.3, QED 0.36
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2)n1-c1ccc(S(C)(=O)=O)cc1
InChIKey: TXTLDKZQCRNXMV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 496.43, ALogP 6.2, HBA 4, HBD 0, PSA 48.3, QED 0.32
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: NLUGWLBONFQXDR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.96, ALogP 5.33, HBA 4, HBD 1, PSA 74.32, QED 0.43
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1ccc(C(N)=O)cc1
InChIKey: YUPSRBGKEVLEET-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 497.34, ALogP 6.17, HBA 3, HBD 1, PSA 57.25, QED 0.35
Compound (SMILES): CNC(=O)c1ccc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)cc1
InChIKey: MOTRLEMRYNFVKV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 511.37, ALogP 6.43, HBA 3, HBD 1, PSA 43.26, QED 0.32
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccccc1OC(F)(F)F
InChIKey: NECVZBRDVHPRID-JCMHNJIXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 434.57, ALogP 6.22, HBA 5, HBD 0, PSA 24.83, QED 0.51
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1ccc(C(=O)N(C)C)cc1
InChIKey: FNFCPLCCCGIVIU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 525.39, ALogP 6.77, HBA 3, HBD 0, PSA 34.47, QED 0.28
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc(C)c1C
InChIKey: QBZXEGBVGMIQEY-JZJYNLBNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 378.63, ALogP 5.94, HBA 4, HBD 0, PSA 15.6, QED 0.56
Compound (SMILES): CCN(CC)C(=O)c1ccc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)cc1
InChIKey: PFVRISIEEGJZEO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 553.45, ALogP 7.55, HBA 3, HBD 0, PSA 34.47, QED 0.23
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1ccc(C(=O)NC(C)(C)C)cc1
InChIKey: FZCGTPFWWXXPLT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 553.45, ALogP 7.6, HBA 3, HBD 1, PSA 43.26, QED 0.27
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2c1CCC2
InChIKey: RIUIINZHASNDFH-UZYVYHOESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.64, ALogP 5.81, HBA 4, HBD 0, PSA 15.6, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: KESTYLNXDONXHT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 507.03, ALogP 7.62, HBA 3, HBD 1, PSA 43.26, QED 0.24
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2c1CCCC2
InChIKey: QTNJPJCYFWXXDA-QOCHGBHMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 404.67, ALogP 6.2, HBA 4, HBD 0, PSA 15.6, QED 0.52
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1ccc(C(=O)NCc2ccccn2)cc1
InChIKey: VHCIXKBCWCVYKP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 508.02, ALogP 7.01, HBA 4, HBD 1, PSA 56.15, QED 0.25
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccc2c(c1)CCCC2
InChIKey: UOYSBPKIYFTDBC-QOCHGBHMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 404.67, ALogP 6.2, HBA 4, HBD 0, PSA 15.6, QED 0.52
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: BNGNHHMIQWVNLY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 508.02, ALogP 7.01, HBA 4, HBD 1, PSA 56.15, QED 0.25
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2ccccc12
InChIKey: UDEUILCJIUDPIH-QOCHGBHMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 400.64, ALogP 6.47, HBA 4, HBD 0, PSA 15.6, QED 0.51
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2ncccc12
InChIKey: VNEIXZRPLSFOCH-PYCFMQQDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 401.63, ALogP 5.87, HBA 5, HBD 0, PSA 28.49, QED 0.56
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2nsnc12
InChIKey: RLNQHPLWCTURNS-SDXDJHTJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 408.64, ALogP 5.33, HBA 7, HBD 0, PSA 41.38, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1ccc(C(=O)NCc2ccncc2)cc1
InChIKey: DAZWJNWYRZYONG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 508.02, ALogP 7.01, HBA 4, HBD 1, PSA 56.15, QED 0.25
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2nonc12
InChIKey: BZNXLOXJKYFBIA-SDXDJHTJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 392.58, ALogP 4.86, HBA 7, HBD 0, PSA 54.52, QED 0.64
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1
InChIKey: ZCTVUUKBVCMSOB-DEOSSOPVSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 521.06, ALogP 8.18, HBA 3, HBD 1, PSA 43.26, QED 0.22
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2c1CCCN2C
InChIKey: WXJPHGUKYWDHIA-QOCHGBHMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 419.69, ALogP 5.7, HBA 5, HBD 0, PSA 18.84, QED 0.54
Compound (SMILES): Cc1ccc(-c2ccccc2OCc2ccc(F)cc2F)n1-c1cccc(C(N)=O)c1
InChIKey: NZJJVOUMDSHTKC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.44, ALogP 5.41, HBA 3, HBD 1, PSA 57.25, QED 0.46
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(N)=O)c1
InChIKey: COGHGJVHYVMOSE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 416.91, ALogP 5.78, HBA 3, HBD 1, PSA 57.25, QED 0.43
Compound (SMILES): CNC(=O)c1cccc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)c1
InChIKey: HVUSWBZZDOGLKZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 511.37, ALogP 6.43, HBA 3, HBD 1, PSA 43.26, QED 0.32
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cccc(C(=O)N(C)C)c1
InChIKey: VTLHUURIRYDQFI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 525.39, ALogP 6.77, HBA 3, HBD 0, PSA 34.47, QED 0.28
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cccc(C(=O)Nc2ccccc2)c1
InChIKey: WKMSYVVMAYCQBJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 573.44, ALogP 8.32, HBA 3, HBD 1, PSA 43.26, QED 0.21
Compound (SMILES): CC(C)=CCc1c(O)ccc(-c2cc3ccc(O)cc3o2)c1O
InChIKey: JTWAOWXXBMXCGP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using p-nitrophenyl phosphate as substrate incubated for 30 mins
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 310.35, ALogP 4.73, HBA 4, HBD 3, PSA 73.83, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)NCc2ccccc2)c1
InChIKey: OLKUKXJIXGLTCV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 507.03, ALogP 7.62, HBA 3, HBD 1, PSA 43.26, QED 0.24
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)NCc2ccccn2)c1
InChIKey: DXWANXBSPGSRLA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 508.02, ALogP 7.01, HBA 4, HBD 1, PSA 56.15, QED 0.25
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)NCc2cccnc2)c1
InChIKey: HHGQQDNFNJHKLQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 508.02, ALogP 7.01, HBA 4, HBD 1, PSA 56.15, QED 0.25
Compound (SMILES): COc1cc(O)c(CC=C(C)C)cc1-c1cc2ccc(O)cc2o1
InChIKey: XQVKBMIVACNFLX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 324.38, ALogP 5.03, HBA 4, HBD 2, PSA 62.83, QED 0.66
Compound (SMILES): COc1cc(O)ccc1-c1cc2cc(CC=C(C)C)c(O)cc2o1
InChIKey: QZVJJJNZJBVWPG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.38, ALogP 5.03, HBA 4, HBD 2, PSA 62.83, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)NCc2ccncc2)c1
InChIKey: YZSFZUQXHQOHRC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 508.02, ALogP 7.01, HBA 4, HBD 1, PSA 56.15, QED 0.25
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)N[C@@H](C)c2ccccc2)c1
InChIKey: FNDHUKYBAOARSS-DEOSSOPVSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 521.06, ALogP 8.18, HBA 3, HBD 1, PSA 43.26, QED 0.22
Compound (SMILES): CC1(C)C=Cc2c(O)ccc(-c3cc4ccc(O)cc4o3)c2O1
InChIKey: SJIZTMNAKZAOTA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 62700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 308.33, ALogP 4.7, HBA 4, HBD 2, PSA 62.83, QED 0.68
Compound (SMILES): CC1(C)C=Cc2c(ccc(-c3cc4ccc(O)cc4o3)c2O)O1
InChIKey: AOVQEAUIBICOLQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 64900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 308.33, ALogP 4.7, HBA 4, HBD 2, PSA 62.83, QED 0.68
Compound (SMILES): COc1ccc2cc(-c3ccc(O)cc3OC)oc2c1
InChIKey: YCDZKMJZSGRQML-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 74100 nM (pChEMBL 4.130000114440918)
Descriptors: MW 270.28, ALogP 3.82, HBA 4, HBD 1, PSA 51.83, QED 0.79
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: FNDHUKYBAOARSS-XMMPIXPASA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 521.06, ALogP 8.18, HBA 3, HBD 1, PSA 43.26, QED 0.22
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1ccc(C(=O)N[C@H](C)c2ccccc2)cc1
InChIKey: ZCTVUUKBVCMSOB-XMMPIXPASA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 521.06, ALogP 8.18, HBA 3, HBD 1, PSA 43.26, QED 0.22