lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)ccc(Cl)c2n1
InChIKey: HXMSGYRSZQMYBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 465.98, ALogP 4.86, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): CN(C)CCCCNC(=O)CCCc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: UBLCHCZJUZLTNI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-hMCP1 from CCR2 expressed in human peripheral blood monocytes after 60 mins
Measurement: IC50 = 1803 nM (pChEMBL 5.739999771118164)
Descriptors: MW 523.51, ALogP 6.78, HBA 4, HBD 1, PSA 50.16, QED 0.22
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIKey: VQMKNQCYRARFEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 449.53, ALogP 4.35, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): CCN(CC)CCCCNC(=O)CCCc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: WVQFUOVDZWCDRU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-hMCP1 from CCR2 expressed in human peripheral blood monocytes after 60 mins
Measurement: IC50 = 1225 nM (pChEMBL 5.909999847412109)
Descriptors: MW 551.56, ALogP 7.56, HBA 4, HBD 1, PSA 50.16, QED 0.17
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: SKNMBSOAQOXCLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 465.98, ALogP 4.86, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cc(C#N)cc2n1
InChIKey: LPJXWMSBQMJCDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.55, ALogP 4.08, HBA 6, HBD 1, PSA 87.48, QED 0.6
Compound (SMILES): CCN(CC)CCCC(C)NC(=O)CCCc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: LFEZDWBBQLHEMC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of CCR2
Measurement: IC50 = 6471.43 nM (pChEMBL 5.190000057220459)
Descriptors: MW 565.59, ALogP 7.95, HBA 4, HBD 1, PSA 50.16, QED 0.18
Compound (SMILES): COC(=O)[C@H](CCCNC(=N)N)NC(=O)CCc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: XYHQMYWSBMVZFJ-VWLOTQADSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-hMCP1 from CCR2 expressed in human peripheral blood monocytes after 60 mins
Measurement: IC50 = 4741 nM (pChEMBL 5.320000171661377)
Descriptors: MW 581.5, ALogP 4.85, HBA 6, HBD 4, PSA 135.12, QED 0.09
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)c(F)ccc2n1
InChIKey: PKJLFLQAZPNLIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.53, ALogP 4.35, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cccc2n1
InChIKey: SHPCYESCSNRVRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 449.53, ALogP 4.35, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cccc2n1
InChIKey: XJPPJJAODBUHAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 449.53, ALogP 4.35, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): COC(=O)[C@H](CCCNC(=N)N)NC(=O)CCOc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: YZXFWVROXWNQTC-DEOSSOPVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-hMCP1 from CCR2 expressed in human peripheral blood monocytes after 60 mins
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 597.5, ALogP 4.69, HBA 7, HBD 4, PSA 144.35, QED 0.08
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: VAVZXPZGWYPIMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.53, ALogP 4.35, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cc(F)cc2n1
InChIKey: NNKWTFPUEFVMKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: CDIJUVQEFYLOLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): COC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCOc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: JKTKBFQTDDXWEE-VWLOTQADSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-hMCP1 from CCR2 expressed in human peripheral blood monocytes after 60 mins
Measurement: IC50 = 7601 nM (pChEMBL 5.119999885559082)
Descriptors: MW 611.53, ALogP 5.08, HBA 7, HBD 4, PSA 144.35, QED 0.07
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cc(F)cc2n1
InChIKey: GFDLWVZOTUWVML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cc(Cl)cc2n1
InChIKey: GRNSMKAYAMENDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIKey: JDCBVBSQNVZJSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): COC(=O)[C@H](CCCNC(=N)N)NC(=O)CCNc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: HCAOSJGBOWJFLX-DEOSSOPVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-hMCP1 from CCR2 expressed in human peripheral blood monocytes after 60 mins
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 596.52, ALogP 4.72, HBA 7, HBD 5, PSA 147.15, QED 0.07
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5c(c4)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: VNCBCPIVWAMDIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): CCN(CC)CCCC(C)NC(=O)CCNc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: YEMCMLVTIDTYOE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-hMCP1 from CCR2 expressed in human peripheral blood monocytes after 60 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 566.58, ALogP 7.43, HBA 5, HBD 2, PSA 62.19, QED 0.18
Compound (SMILES): CCN(CC)CCCC(C)NC(=O)CCOc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: HCJUSKUWEJDLIV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-hMCP1 from CCR2 expressed in human peripheral blood monocytes after 60 mins
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 567.56, ALogP 7.39, HBA 5, HBD 1, PSA 59.39, QED 0.18
Compound (SMILES): CCC(CCCN(CC)CC)NC(=O)CCOc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: OJSYDGKOJKXORO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-hMCP1 from CCR2 expressed in human peripheral blood monocytes after 60 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 581.59, ALogP 7.79, HBA 5, HBD 1, PSA 59.39, QED 0.17
Compound (SMILES): CCCC(CCCN(CC)CC)NC(=O)CCOc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: SZYIAWSXNYQHLF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-hMCP1 from CCR2 expressed in human peripheral blood monocytes after 60 mins
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 595.62, ALogP 8.18, HBA 5, HBD 1, PSA 59.39, QED 0.15
Compound (SMILES): CCN(CC)CCCC(NC(=O)CCOc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1)C(C)C
InChIKey: XFXXRSCPBSTFIY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-hMCP1 from CCR2 expressed in human peripheral blood monocytes after 60 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 595.62, ALogP 8.03, HBA 5, HBD 1, PSA 59.39, QED 0.16
Compound (SMILES): CCN(CC)CCCC(CC(C)C)NC(=O)CCOc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: DNDKXHJKVVOVQX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-hMCP1 from CCR2 expressed in human peripheral blood monocytes after 60 mins
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 609.64, ALogP 8.42, HBA 5, HBD 1, PSA 59.39, QED 0.15
Compound (SMILES): CCC(C)CC(CCCN(CC)CC)NC(=O)CCOc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: LOUSLMDIWLUSPD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-hMCP1 from CCR2 expressed in human peripheral blood monocytes after 60 mins
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 623.67, ALogP 8.81, HBA 5, HBD 1, PSA 59.39, QED 0.14
Compound (SMILES): CCCCC(CCCN(CC)CC)NC(=O)CCOc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: RYTKECVWRNYENK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of CCR2
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 609.64, ALogP 8.57, HBA 5, HBD 1, PSA 59.39, QED 0.14
Compound (SMILES): CCN(CC)CCCC(C)NC(=O)CCCc1cc(-c2cccc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: CJVBCOWJOPIJSO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-hMCP1 from CCR2 expressed in human peripheral blood monocytes after 60 mins
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 531.14, ALogP 7.3, HBA 4, HBD 1, PSA 50.16, QED 0.2
Compound (SMILES): CCN(CC)CCCC(C)NC(=O)CCCc1cc(-c2ccc(Cl)cc2)nn1-c1ccc2ccccc2c1
InChIKey: SNNIDLBXYBQFDU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-hMCP1 from CCR2 expressed in human peripheral blood monocytes after 60 mins
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 531.14, ALogP 7.3, HBA 4, HBD 1, PSA 50.16, QED 0.2
Compound (SMILES): CCN(CC)CCCC(C)NC(=O)CCCc1cc(-c2cccc(OC)c2)nn1-c1ccc2ccccc2c1
InChIKey: WYNDQLAKITVAEF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-hMCP1 from CCR2 expressed in human peripheral blood monocytes after 60 mins
Measurement: IC50 = 2391 nM (pChEMBL 5.619999885559082)
Descriptors: MW 526.73, ALogP 6.65, HBA 5, HBD 1, PSA 59.39, QED 0.2
Compound (SMILES): CCN(CC)CCCC(C)NC(=O)CCCc1cc(-c2cccc(F)c2)nn1-c1ccc2ccccc2c1
InChIKey: UORKWHJWWONHKB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-hMCP1 from CCR2 expressed in human peripheral blood monocytes after 60 mins
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 514.69, ALogP 6.78, HBA 4, HBD 1, PSA 50.16, QED 0.21
Compound (SMILES): CCN(CC)CCCC(C)NC(=O)CCCc1cc(-c2cccc(C(F)(F)F)c2)nn1-c1ccc2ccccc2c1
InChIKey: RLXPKABGYGNYMI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-hMCP1 from CCR2 expressed in human peripheral blood monocytes after 60 mins
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 564.7, ALogP 7.66, HBA 4, HBD 1, PSA 50.16, QED 0.18
Compound (SMILES): CCN(CC)CCCC(C)NC(=O)CCCc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1-c1ccc2ccccc2c1
InChIKey: DUHCBIIVYFQPKC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-hMCP1 from CCR2 expressed in human peripheral blood monocytes after 60 mins
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 632.69, ALogP 8.68, HBA 4, HBD 1, PSA 50.16, QED 0.15
Compound (SMILES): CCN(CC)CCCC(C)NC(=O)CCCc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NDGAGDVBEOJCDS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-hMCP1 from CCR2 expressed in human peripheral blood monocytes after 60 mins
Measurement: IC50 = 6475 nM (pChEMBL 5.190000057220459)
Descriptors: MW 651.52, ALogP 8.83, HBA 4, HBD 1, PSA 50.16, QED 0.19
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CC(N)=O)n2)CC1CC
InChIKey: VLFCXTFESFXLMC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 653.51, ALogP 5.57, HBA 8, HBD 1, PSA 119.47, QED 0.33
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@@H](CC(=O)O)N[C@H]2CCC[C@H]3CC[C@H](C1=O)N3C2=O
InChIKey: MYSBVCKSODARFZ-BTFPBAQTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-echistatin from alphavbeta3 integrin receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 479.54, ALogP -2.22, HBA 7, HBD 7, PSA 206.81, QED 0.12
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](N)CCN)B(O)O
InChIKey: JAXKDVVQQUKJKR-YUMQZZPRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 231.1
Compound (SMILES): NCC[C@H](N)C(=O)N1CC[C@H]2CCC[C@H]21
InChIKey: NSAIVORPWCLAMZ-KXUCPTDWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 211.31, ALogP 0.06, HBA 3, HBD 2, PSA 72.35, QED 0.69
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCN(C)C)n2)CC1CC
InChIKey: JUBHXYXBCRSDRN-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 7815 nM (pChEMBL 5.110000133514404)
Descriptors: MW 667.58, ALogP 6.64, HBA 8, HBD 0, PSA 79.62, QED 0.25
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CC(=O)O)n2)CC1CC
InChIKey: MYIQERIVUFVFHV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 54570 nM (pChEMBL 4.260000228881836)
Descriptors: MW 654.49, ALogP 6.17, HBA 8, HBD 1, PSA 113.68, QED 0.3
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCC#N)n2)CC1CC
InChIKey: DCFFUTFQUPFYIO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 649.52, ALogP 6.99, HBA 8, HBD 0, PSA 100.17, QED 0.25
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CC3CC3)n2)CC1CC
InChIKey: PWDAYCDRKSFLSQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 4555 nM (pChEMBL 5.340000152587891)
Descriptors: MW 650.55, ALogP 7.49, HBA 7, HBD 0, PSA 76.38, QED 0.25
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)C[C@H]1CC
InChIKey: LCHQXHIDQDEBPD-DIAVIDTQSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 610.48, ALogP 6.62, HBA 7, HBD 0, PSA 76.38, QED 0.3
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)C[C@@H]1CC
InChIKey: LCHQXHIDQDEBPD-DIMJTDRSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 610.48, ALogP 6.62, HBA 7, HBD 0, PSA 76.38, QED 0.3
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#CCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: VRGKLHSYJFONDB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src activity
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 510.43, ALogP 4.77, HBA 7, HBD 1, PSA 73.65, QED 0.5
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#CCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: ZJDFSJYCAFMEGH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src activity
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 524.45, ALogP 5.16, HBA 7, HBD 1, PSA 73.65, QED 0.45
Compound (SMILES): O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21
InChIKey: MAASHDQFQDDECQ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A (336-523) expressed in Escherichia coli
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 310.4, ALogP 1.73, HBA 6, HBD 2, PSA 74.6, QED 0.83
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#CCCN(C)C)c(OC)cc23)c(Cl)cc1Cl
InChIKey: FQEBHBKIDZHPHV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src activity
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 469.37, ALogP 5.48, HBA 6, HBD 1, PSA 70.41, QED 0.48
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#CCCN4CCOCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: VRQPEWWROOGXLL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src activity
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 511.41, ALogP 5.25, HBA 7, HBD 1, PSA 79.64, QED 0.45
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#CCCN4CCNCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: XPRRLPNUCNFQJO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src activity
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 510.43, ALogP 4.82, HBA 7, HBD 2, PSA 82.44, QED 0.46
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#CCCN4CCN(C)CC4)ccc23)c(Cl)cc1Cl
InChIKey: CEWKJJLIUMKWDY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src activity
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 494.43, ALogP 5.15, HBA 6, HBD 1, PSA 64.42, QED 0.5
Compound (SMILES): O=C(NCCNc1ccc(F)cc1)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: PCPRFWRYDRLZKD-LJQANCHMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 1368 nM (pChEMBL 5.860000133514404)
Descriptors: MW 419.54, ALogP 3.19, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): O=C(NCCNc1ccc(F)cc1)[C@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: PCPRFWRYDRLZKD-IBGZPJMESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 419.54, ALogP 3.19, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3ccc(C#CCCN4CCN(C)CC4)cc23)c(Cl)cc1Cl
InChIKey: LRMUPDPLSIZCKY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src activity
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 494.43, ALogP 5.15, HBA 6, HBD 1, PSA 64.42, QED 0.5
Compound (SMILES): O=C(C[C@@H](CC1CCCCC1)C(=O)N1CCOCC1)NCCNc1ccc(F)cc1
InChIKey: GBWWFYPYZLWCDD-LJQANCHMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 419.54, ALogP 3.19, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1C#CCCN1CCN(C)CC1
InChIKey: GAPDGBDSBXIFHK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src activity
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 494.43, ALogP 5.15, HBA 6, HBD 1, PSA 64.42, QED 0.5
Compound (SMILES): CCOc1cc2c(Nc3cc(OC)c(Cl)cc3Cl)c(C#N)cnc2cc1C#CCCN1CCN(C)CC1
InChIKey: VKGWONFLJDZUKM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src activity
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 538.48, ALogP 5.55, HBA 7, HBD 1, PSA 73.65, QED 0.4
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)c(CC(N)=O)cn3CC(C)C)c1
InChIKey: LMBKWHGIBNALBM-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.44, ALogP 4.3, HBA 2, HBD 1, PSA 48.02, QED 0.75
Compound (SMILES): COc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1C#CCCN1CCN(C)CC1
InChIKey: CTXMXHQMJNELML-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src activity
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 515.61, ALogP 3.87, HBA 9, HBD 1, PSA 92.11, QED 0.45
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)c(CC(N)=O)cn3CC2CC2)c1
InChIKey: XKILPKVCKABVCK-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 318.42, ALogP 4.05, HBA 2, HBD 1, PSA 48.02, QED 0.76
Compound (SMILES): CC(C)Oc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(O)c1C#N
InChIKey: YBWITCNOQPUGCG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.43, ALogP 1.78, HBA 7, HBD 2, PSA 129.38, QED 0.77
Compound (SMILES): O=C(C[C@H](CC1CCCCC1)C(=O)N1CCOCC1)NCCNc1ccc(F)cc1
InChIKey: GBWWFYPYZLWCDD-IBGZPJMESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 419.54, ALogP 3.19, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): CCCCCCn1cc(CC(N)=O)c2cc(-c3cccc(C)c3)ccc21
InChIKey: AJVOWPFLQSRKTJ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 348.49, ALogP 5.22, HBA 2, HBD 1, PSA 48.02, QED 0.56
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: LMIDTIHLIAUTKA-AZUAARDMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 499.57, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.5
Compound (SMILES): CC(C)Oc1nc(C(=O)N(C)Cc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: KSNMMDCBUSLMLR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 402.48, ALogP 2, HBA 7, HBD 1, PSA 126.38, QED 0.78
Compound (SMILES): CC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: JCVVPJQKEKNZSD-RTWAWAEBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 513.6, ALogP 4.73, HBA 5, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#CCCN4CCN(C)CC4)ccc23)cc(OC)c1OC
InChIKey: SXTUGQYXLIENEI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src activity
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 485.59, ALogP 3.86, HBA 8, HBD 1, PSA 82.88, QED 0.51
Compound (SMILES): CCOc1nc(C(=O)NCc2cnccc2Cl)cc(N)c1C#N
InChIKey: NUOJDKVBQUYFNJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 331.76, ALogP 1.91, HBA 6, HBD 2, PSA 113.92, QED 0.86
Compound (SMILES): CCOc1nc(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)cc(N)c1C#N
InChIKey: WENNVCOCNFBFSL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 371.36, ALogP 1.08, HBA 9, HBD 3, PSA 169.09, QED 0.35
Compound (SMILES): CCC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: IHRRAJSHRLAXAQ-GGAORHGYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 527.63, ALogP 5.12, HBA 5, HBD 2, PSA 79.9, QED 0.39
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc([S+]([O-])c3ccccc3)cc2)cc(N)c1C#N
InChIKey: XFSAVTYAQXKWGS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.49, ALogP 3.03, HBA 6, HBD 2, PSA 124.09, QED 0.57
Compound (SMILES): CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: QOFIKIPUVAEFJX-ZJSXRUAMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 527.63, ALogP 4.97, HBA 5, HBD 2, PSA 79.9, QED 0.42
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(=O)(=O)c3ccccc3)cc2)cc(N)c1C#N
InChIKey: MLBLMGWBHRBJPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 436.49, ALogP 2.7, HBA 7, HBD 2, PSA 135.17, QED 0.58
Compound (SMILES): O=C(N[C@@H](CCc1ccccc1)CNc1ccc(OC(F)(F)F)cc1)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: IRBSFNODBMYMJG-IAPPQJPRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 589.7, ALogP 5.95, HBA 5, HBD 2, PSA 79.9, QED 0.3
Compound (SMILES): CCCCCCCCn1cc(CC(N)=O)c2cc(-c3cccc(C)c3)ccc21
InChIKey: QIXBOOVPFRZHQQ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 376.54, ALogP 6.01, HBA 2, HBD 1, PSA 48.02, QED 0.43
Compound (SMILES): CCCn1c(C2CCNCC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CCCCC2)n1
InChIKey: UQFRSHRWRKYNDE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 513.52, ALogP 6.94, HBA 6, HBD 2, PSA 67.66, QED 0.36
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2cccc(C#CC(O)c3ccc(OCCCN(C)C)cc3)c21
InChIKey: WXWYYUPZZCUBKY-PYCFMQQDSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 471.56, ALogP 3.93, HBA 5, HBD 3, PSA 86.82, QED 0.26
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)c(CC(N)=O)cn3Cc2ccccc2)c1
InChIKey: ACDZNAKMZQTDJF-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 354.45, ALogP 4.69, HBA 2, HBD 1, PSA 48.02, QED 0.56
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)c(CC(N)=O)cn3Cc2cccc(C(F)(F)F)c2)c1
InChIKey: UTJATDJAUULHCS-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.45, ALogP 5.71, HBA 2, HBD 1, PSA 48.02, QED 0.44
Compound (SMILES): O=C(NCCNc1ccc(OC(F)(F)F)cc1)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: XLQGAYZYFHQOIR-LJQANCHMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 485.55, ALogP 3.95, HBA 5, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)c(CC(N)=O)cn3Cc2ccc3ccccc3c2)c1
InChIKey: VEFRJIAKULGZRP-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 404.51, ALogP 5.85, HBA 2, HBD 1, PSA 48.02, QED 0.39
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)c(CC(N)=O)cn3CCCOc2ccccc2)c1
InChIKey: IHMOEVJYSXCNOF-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 398.51, ALogP 5.11, HBA 3, HBD 1, PSA 57.25, QED 0.42
Compound (SMILES): O=C(N[C@H](CNc1ccc(OC(F)(F)F)cc1)c1ccccc1)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: GXSRBNHUUSSGMZ-SHQCIBLASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 561.65, ALogP 5.69, HBA 5, HBD 2, PSA 79.9, QED 0.37
Compound (SMILES): Cc1cccc(-c2ccc3[nH]cc(CC(N)=O)c3c2)c1
InChIKey: UPNSKFJBRNDWLM-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 264.33, ALogP 3.17, HBA 1, HBD 2, PSA 58.88, QED 0.75
Compound (SMILES): CS(=O)(=O)CC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: BVNIEHLGKBDVDH-GGAORHGYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 591.69, ALogP 3.75, HBA 7, HBD 2, PSA 114.04, QED 0.36
Compound (SMILES): CC(C)Cn1cc(CC(N)=O)c2cc(-c3cccc(F)c3)ccc21
InChIKey: AEBZXRPMFYGLEF-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 324.4, ALogP 4.13, HBA 2, HBD 1, PSA 48.02, QED 0.75
Compound (SMILES): NC(=O)Cc1cn(CC2CC2)c2ccc(-c3cccc(F)c3)cc12
InChIKey: BXAIEDIIEKQXHD-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 322.38, ALogP 3.89, HBA 2, HBD 1, PSA 48.02, QED 0.76
Compound (SMILES): CS(=O)(=O)CC[C@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: BVNIEHLGKBDVDH-FYYLOGMGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 591.69, ALogP 3.75, HBA 7, HBD 2, PSA 114.04, QED 0.36
Compound (SMILES): CCCCCCn1cc(CC(N)=O)c2cc(-c3cccc(F)c3)ccc21
InChIKey: XXSGPYYHXPZJDP-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 352.45, ALogP 5.06, HBA 2, HBD 1, PSA 48.02, QED 0.57
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCC1
InChIKey: ISASYAAYECPXSH-PKOBYXMFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.55, ALogP 3.95, HBA 5, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCC1
InChIKey: SGUFQZKYBCMRLX-NFBKMPQASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 513.6, ALogP 4.58, HBA 5, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): CCCCCCCCn1cc(CC(N)=O)c2cc(-c3cccc(F)c3)ccc21
InChIKey: WLJZVMSZAUHCDW-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 380.51, ALogP 5.84, HBA 2, HBD 1, PSA 48.02, QED 0.44
Compound (SMILES): NC(=O)Cc1cn(Cc2ccccc2)c2ccc(-c3cccc(F)c3)cc12
InChIKey: YZUTWFVMOVDHGN-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 358.42, ALogP 4.52, HBA 2, HBD 1, PSA 48.02, QED 0.56
Compound (SMILES): CCC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCC1
InChIKey: UVFDJIMGWCMLGE-IRLDBZIGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 513.6, ALogP 4.73, HBA 5, HBD 2, PSA 79.9, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(Cn2cc(CC(N)=O)c3cc(-c4cccc(F)c4)ccc32)cc1
InChIKey: IVTGBANIFNSWMD-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.52, ALogP 5.82, HBA 2, HBD 1, PSA 48.02, QED 0.44
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCC1CCCCC1)CC(=O)N1CCOCC1
InChIKey: CWXIAWHWURXDDU-PZJWPPBQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 513.6, ALogP 4.73, HBA 5, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): NC(=O)Cc1cn(Cc2cccc(C(F)(F)F)c2)c2ccc(-c3cccc(F)c3)cc12
InChIKey: QDONHODDLUCLPK-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 426.41, ALogP 5.54, HBA 2, HBD 1, PSA 48.02, QED 0.42
Compound (SMILES): CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCC1CCCC1)CC(=O)N1CCOCC1
InChIKey: NWYVKJJBDUXGPW-ZJSXRUAMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 527.63, ALogP 4.97, HBA 5, HBD 2, PSA 79.9, QED 0.4
Compound (SMILES): NC(=O)Cc1cn(CCCOc2ccccc2)c2ccc(-c3cccc(F)c3)cc12
InChIKey: JEFBQYOHELFIFM-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 402.47, ALogP 4.94, HBA 3, HBD 1, PSA 57.25, QED 0.42
Compound (SMILES): O=C(N[C@@H](CCc1ccccc1)CNc1ccc(OC(F)(F)F)cc1)[C@H](CCC1CCCC1)CC(=O)N1CCOCC1
InChIKey: UDGAOZLPEBAUEM-IAPPQJPRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 589.7, ALogP 5.95, HBA 5, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): NC(=O)Cc1c[nH]c2ccc(-c3cccc(F)c3)cc12
InChIKey: ZVTFOPHSFKWROP-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.29, ALogP 3, HBA 1, HBD 2, PSA 58.88, QED 0.75
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC(C)(C)C
InChIKey: AGNOSSPYAKPBTN-IRXDYDNUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 473.54, ALogP 3.8, HBA 5, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCC(C)(C)C)CC(=O)N1CCOCC1
InChIKey: GFEIJHATAPBSQT-ZWKOTPCHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 487.56, ALogP 4.19, HBA 5, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)c(CC(N)=O)cn3CC(C)C)cc1
InChIKey: JPQPQHUHQVIBEG-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 320.44, ALogP 4.3, HBA 2, HBD 1, PSA 48.02, QED 0.75
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)c(CC(N)=O)cn3CC2CC2)cc1
InChIKey: WZGWFZUKWBINGG-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.42, ALogP 4.05, HBA 2, HBD 1, PSA 48.02, QED 0.76
Compound (SMILES): C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
InChIKey: RGGPAFKPWNQIJQ-SIKLNZKXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.56, ALogP 2.8, HBA 4, HBD 1, PSA 61.88, QED 0.67
Compound (SMILES): CCCCCCn1cc(CC(N)=O)c2cc(-c3ccc(C)cc3)ccc21
InChIKey: LVPBBTPBCURDJI-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 348.49, ALogP 5.22, HBA 2, HBD 1, PSA 48.02, QED 0.56
Compound (SMILES): CC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCc1ccccc1)CC(=O)N1CCOCC1
InChIKey: CHTFNMSXYMATRD-YADHBBJMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 521.58, ALogP 4.39, HBA 5, HBD 2, PSA 79.9, QED 0.43
Compound (SMILES): CCCCCCCCn1cc(CC(N)=O)c2cc(-c3ccc(C)cc3)ccc21
InChIKey: JXMQGMVMSBJPMD-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 376.54, ALogP 6.01, HBA 2, HBD 1, PSA 48.02, QED 0.43
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)c(CC(N)=O)cn3Cc2cccc(C(F)(F)F)c2)cc1
InChIKey: ZWCFQNAVZYFJPE-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 422.45, ALogP 5.71, HBA 2, HBD 1, PSA 48.02, QED 0.44
Compound (SMILES): CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCc1ccccc1)CC(=O)N1CCOCC1
InChIKey: JPFKZQDIUQZZNY-RCZVLFRGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 535.61, ALogP 4.64, HBA 5, HBD 2, PSA 79.9, QED 0.41
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)c(CC(N)=O)cn3Cc2ccc3ccccc3c2)cc1
InChIKey: KRKSOIZMEWSHBN-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 404.51, ALogP 5.85, HBA 2, HBD 1, PSA 48.02, QED 0.39
Compound (SMILES): CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCCc1ccccc1)CC(=O)N1CCOCC1
InChIKey: ICMOGVUCPZRKGU-ZEQKJWHPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 549.63, ALogP 5.03, HBA 5, HBD 2, PSA 79.9, QED 0.37
Compound (SMILES): O=C(N[C@@H](CCc1ccccc1)CNc1ccc(OC(F)(F)F)cc1)[C@@H](CC(=O)N1CCOCC1)c1ccccc1
InChIKey: JTBLZWCKXWPBNR-XCZPVHLTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 569.62, ALogP 5.15, HBA 5, HBD 2, PSA 79.9, QED 0.32
Compound (SMILES): Cc1ccc(-c2ccc3[nH]cc(CC(N)=O)c3c2)cc1
InChIKey: GOTGFQBLPAMWMQ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 264.33, ALogP 3.17, HBA 1, HBD 2, PSA 58.88, QED 0.75
Compound (SMILES): CCOc1cccc(-c2ccc3c(c2)c(CC(N)=O)cn3CC(C)C)c1
InChIKey: QYLOQQGCXSIVLV-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 350.46, ALogP 4.39, HBA 3, HBD 1, PSA 57.25, QED 0.69
Compound (SMILES): O=C(N[C@H](CNc1ccc(OC(F)(F)F)cc1)c1ccccc1)[C@@H](CC(=O)N1CCOCC1)c1ccccc1
InChIKey: PSBWTPWDDHNYPT-IZZNHLLZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 541.57, ALogP 4.89, HBA 5, HBD 2, PSA 79.9, QED 0.38
Compound (SMILES): CCOc1cccc(-c2ccc3c(c2)c(CC(N)=O)cn3CC2CC2)c1
InChIKey: QIDCJWKAZRISLR-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 348.45, ALogP 4.14, HBA 3, HBD 1, PSA 57.25, QED 0.7
Compound (SMILES): CCCCCCn1cc(CC(N)=O)c2cc(-c3cccc(OCC)c3)ccc21
InChIKey: FANGITSIIQVAJY-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 378.52, ALogP 5.32, HBA 3, HBD 1, PSA 57.25, QED 0.49
Compound (SMILES): CCCCCCCCn1cc(CC(N)=O)c2cc(-c3cccc(OCC)c3)ccc21
InChIKey: JHFMGDBCTFJFDM-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 406.57, ALogP 6.1, HBA 3, HBD 1, PSA 57.25, QED 0.37
Compound (SMILES): CCOc1cccc(-c2ccc3c(c2)c(CC(N)=O)cn3Cc2ccccc2)c1
InChIKey: XXEKARPYHMXMAZ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 384.48, ALogP 4.78, HBA 3, HBD 1, PSA 57.25, QED 0.5
Compound (SMILES): CCOc1cccc(-c2ccc3c(c2)c(CC(N)=O)cn3Cc2ccc(C(C)(C)C)cc2)c1
InChIKey: SPIHHJKZCNCJAH-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.59, ALogP 6.08, HBA 3, HBD 1, PSA 57.25, QED 0.38
Compound (SMILES): CCOc1cccc(-c2ccc3c(c2)c(CC(N)=O)cn3Cc2cccc(C(F)(F)F)c2)c1
InChIKey: VRJJILHMJDYDBY-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 452.48, ALogP 5.8, HBA 3, HBD 1, PSA 57.25, QED 0.39
Compound (SMILES): CCOc1cccc(-c2ccc3c(c2)c(CC(N)=O)cn3Cc2ccc3ccccc3c2)c1
InChIKey: PJMOSJMPRYYOHZ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 434.54, ALogP 5.94, HBA 3, HBD 1, PSA 57.25, QED 0.34
Compound (SMILES): CCOc1cccc(-c2ccc3c(c2)c(CC(N)=O)cn3CCCOc2ccccc2)c1
InChIKey: LKJXFMOSBAGAGO-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 428.53, ALogP 5.2, HBA 4, HBD 1, PSA 66.48, QED 0.35