lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: WEWOEMLWUXOCOM-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition in GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 747.14, ALogP 7.89, HBA 7, HBD 2, PSA 124.84, QED 0.15
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: JYHBVPJICQHVKX-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition in GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 740.33, ALogP 7.35, HBA 7, HBD 1, PSA 121.68, QED 0.14
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(S(=O)(=O)CC)c4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: PMFXKJGDENMPRQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition in GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 832.44, ALogP 7.14, HBA 9, HBD 1, PSA 155.82, QED 0.12
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(OCCN5CCOCC5)c4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: BJPSMYMYTMRFJT-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition in GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 869.48, ALogP 7.06, HBA 10, HBD 1, PSA 143.38, QED 0.11
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccc(OCCN5CCOCC5)cc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: SWZJQIIOMSTLFU-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition in GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 869.48, ALogP 7.06, HBA 10, HBD 1, PSA 143.38, QED 0.11
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(OCc5ccc(C(=O)O)cc5)c4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: AMNIDGUJFSCICQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition in GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 890.46, ALogP 8.62, HBA 9, HBD 2, PSA 168.21, QED 0.1
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(I)c4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: ZCJXKCAZRTUQTM-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition in GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 866.22, ALogP 7.95, HBA 7, HBD 1, PSA 121.68, QED 0.13
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccc(I)cc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: DKJBPPVETUSFTM-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition in GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 866.22, ALogP 7.95, HBA 7, HBD 1, PSA 121.68, QED 0.13
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: SVYYPMPDVCJABE-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition in GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 731.32, ALogP 6.16, HBA 8, HBD 2, PSA 133.71, QED 0.18
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4C(=O)c3ccc(Cl)c(Cl)c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: MMGKZUBGJDEIFL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition in GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 904.32, ALogP 8.7, HBA 8, HBD 1, PSA 141.99, QED 0.12
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4CC)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: QMWOKQCCJRCJHO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition in GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 759.37, ALogP 6.58, HBA 8, HBD 1, PSA 124.92, QED 0.16
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4Cc3ccc(Cl)c(Cl)c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: LSUYYAQQSRUTLE-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition in GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 890.33, ALogP 9.06, HBA 8, HBD 1, PSA 124.92, QED 0.12
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2C)c(C)c1Cl
InChIKey: WWMZHZBCWSLSAA-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition in GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 754.35, ALogP 7.91, HBA 7, HBD 1, PSA 121.68, QED 0.14
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl
InChIKey: XCELGEHXWSGXLN-XIFFEERXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition in GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 770.35, ALogP 6.71, HBA 8, HBD 2, PSA 141.91, QED 0.14
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2COCCCOC)c(C)c1Cl
InChIKey: OOVIUEHMYLEWMZ-QNGWXLTQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition in GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 842.46, ALogP 7.77, HBA 9, HBD 1, PSA 140.14, QED 0.09
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2COCCN(C)C)c(C)c1Cl
InChIKey: ODXSIKZDKOKTPJ-QNGWXLTQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition in GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 841.48, ALogP 7.29, HBA 9, HBD 1, PSA 134.15, QED 0.1
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN)c(C)c1Cl
InChIKey: RDUZUQBPRJAAOZ-XIFFEERXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition in GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 769.37, ALogP 6.67, HBA 8, HBD 2, PSA 147.7, QED 0.14
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCN(C)CC2)c(C)c1Cl
InChIKey: JVAZZKKIBXEPQO-LHEWISCISA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition in GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 852.5, ALogP 6.96, HBA 9, HBD 1, PSA 128.16, QED 0.13
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(C)c1Cl
InChIKey: FOBQWXYWANGVPV-QNGWXLTQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition in GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 839.46, ALogP 7.05, HBA 9, HBD 1, PSA 134.15, QED 0.13
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCCC2)c(C)c1Cl
InChIKey: RVIVVZULGLVTLA-QNGWXLTQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition in GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 823.46, ALogP 7.81, HBA 8, HBD 1, PSA 124.92, QED 0.12
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2COc3ccccc3C2)c(C)c1Cl
InChIKey: WPSLGZACEVQDJL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition in GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 742.3, ALogP 7.14, HBA 8, HBD 1, PSA 130.91, QED 0.14
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CNc3ccccc3C2)c(C)c1Cl
InChIKey: YHUNTFXMBIHQFS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition in GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 741.31, ALogP 7.17, HBA 8, HBD 2, PSA 133.71, QED 0.14
Compound (SMILES): COc1cc(C(=O)NC(=O)Nc2ccc(Cl)c(NC(=O)c3ccc(-c4ccccc4)cc3)c2)cc(OC)c1OC
InChIKey: HMTPJMYGPIWBKJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 560.01, ALogP 6.25, HBA 6, HBD 3, PSA 114.99, QED 0.24
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2ccc(C)c(C(=O)Nc3ccccc3)c2)cc(OC)c1OC
InChIKey: WKQVFBAJWKTIBM-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 479.56, ALogP 4.4, HBA 6, HBD 3, PSA 97.92, QED 0.43
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)Nc3ccccc3)c2)cc(OC)c1OC
InChIKey: XNXPHKVTUGIUIP-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 499.98, ALogP 4.74, HBA 6, HBD 3, PSA 97.92, QED 0.4
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc(OC)c1OC
InChIKey: KVQVEZQDNHMQJV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 465.53, ALogP 4.09, HBA 6, HBD 3, PSA 97.92, QED 0.45
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)cc(OC)c1OC
InChIKey: IMEJXNWJYWVOFQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 541.63, ALogP 5.76, HBA 6, HBD 3, PSA 97.92, QED 0.24
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(Cc2ccccc2)C(=O)N([C@H]2c3ccccc3C[C@H]2O)C[C@H]1O)Cc1ccc(-c2ccccc2)cc1)C(C)(C)C
InChIKey: YNPGDSJLNVNNFA-MIYQMFTLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 mins measured for 45 mins by fluorometry
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 732.92, ALogP 5.83, HBA 7, HBD 4, PSA 131.44, QED 0.13
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(Cc2ccccc2)C(=O)N([C@H]2c3ccccc3C[C@H]2O)C[C@H]1O)Cc1ccc(-c2cccnc2)cc1)C(C)(C)C
InChIKey: AJKIUJAKGPSKCA-NPHQGNLKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 mins measured for 45 mins by fluorometry
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 733.91, ALogP 5.22, HBA 8, HBD 4, PSA 144.33, QED 0.14
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(Cc2ccccc2)C(=O)N([C@H]2c3ccccc3C[C@H]2O)C[C@H]1O)Cc1ccc(-c2ccncc2)cc1)C(C)(C)C
InChIKey: ZKMZXBMNTSRUBW-NPHQGNLKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 mins measured for 45 mins by fluorometry
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 733.91, ALogP 5.22, HBA 8, HBD 4, PSA 144.33, QED 0.14
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(Cc2ccccc2)C(=O)N([C@H]2c3ccccc3C[C@H]2O)C[C@H]1O)Cc1ccc(-c2ccccn2)cc1)C(C)(C)C
InChIKey: JWEOYXHKHMATFT-NPHQGNLKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 mins measured for 45 mins by fluorometry
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 733.91, ALogP 5.22, HBA 8, HBD 4, PSA 144.33, QED 0.14
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC1(Cc2ccccc2)C(=O)N([C@H]2c3ccccc3C[C@H]2O)CC1O)Cc1ccc(-c2ccncc2)cc1)C(C)(C)C
InChIKey: UUCOHTKAVQHJKS-ICFLDVDTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 mins measured for 45 mins by fluorometry
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 719.88, ALogP 4.83, HBA 8, HBD 4, PSA 144.33, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@@]2(CC[C@H]2C)Oc2ncc(CC(C)(C)C)cc21
InChIKey: CRGWWTXQCKYBTB-QGGYJBCKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 497.66, ALogP 4.5, HBA 5, HBD 3, PSA 83.48, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(CC[C@H]2C)Oc2ncc(CC(C)(C)C)cc21
InChIKey: CRGWWTXQCKYBTB-BPJDSAOGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 497.66, ALogP 4.5, HBA 5, HBD 3, PSA 83.48, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@@]2(CC[C@@H]2C)Oc2ncc(CC(C)(C)C)cc21
InChIKey: CRGWWTXQCKYBTB-SHZUVJBESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 497.66, ALogP 4.5, HBA 5, HBD 3, PSA 83.48, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(C[C@@H](C)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: ZHVCBZIDBYSYJA-NORWIQRMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 497.66, ALogP 4.5, HBA 5, HBD 3, PSA 83.48, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(C[C@H](C)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: ZHVCBZIDBYSYJA-SHZUVJBESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.66, ALogP 4.5, HBA 5, HBD 3, PSA 83.48, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)[C@H](O)CN[C@H]1C[C@]2(C[C@@H](C)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: VGPAVXVDUMLUPB-ILKWIWLGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 515.65, ALogP 4.64, HBA 5, HBD 3, PSA 83.48, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)[C@H](O)CN[C@H]1C[C@]2(C[C@H](C)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: VGPAVXVDUMLUPB-WWGZABKCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 515.65, ALogP 4.64, HBA 5, HBD 3, PSA 83.48, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(C[C@@H](F)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: MCGUJRKODGUNIJ-CGDFKPNQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 501.62, ALogP 4.2, HBA 5, HBD 3, PSA 83.48, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN[C@H]1C[C@]2(C[C@H](F)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: KNVGUGLUCJPLGZ-LRJSQAIZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 501.62, ALogP 4.2, HBA 5, HBD 3, PSA 83.48, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CC(F)(F)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: SONMRCAKXOZZEP-KMDXXIMOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 519.61, ALogP 4.5, HBA 5, HBD 3, PSA 83.48, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(C[C@@H](O)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: WRMXZVCISFLWNB-CGDFKPNQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 499.63, ALogP 3.22, HBA 6, HBD 4, PSA 103.71, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(C[C@H](O)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: WRMXZVCISFLWNB-LRJSQAIZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 499.63, ALogP 3.22, HBA 6, HBD 4, PSA 103.71, QED 0.44
Compound (SMILES): COCC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(C[C@H](O)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: BTFSGRXNMSERHF-XULSNMAVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 529.65, ALogP 2.85, HBA 7, HBD 4, PSA 112.94, QED 0.37
Compound (SMILES): CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)CF)C[C@]1(C[C@H](O)C1)O2
InChIKey: QDNYUOBQNJAFJZ-KCNRKALRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 517.62, ALogP 3.17, HBA 6, HBD 4, PSA 103.71, QED 0.41
Compound (SMILES): C=CC[C@H](NC(C)=O)[C@H](O)CN[C@H]1C[C@]2(C[C@H](O)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: VZTLFHHYQQNUSZ-CCCKFAPSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.58, ALogP 2.42, HBA 6, HBD 4, PSA 103.71, QED 0.47
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: HKOMVWLUPCUKGC-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 502.4, ALogP 5.09, HBA 5, HBD 3, PSA 100.55, QED 0.3
Compound (SMILES): O=C(N[C@@H](Cc1ccc(C#CCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: MHKXMNCZAAKYLC-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 482.37, ALogP 4.67, HBA 4, HBD 3, PSA 91.32, QED 0.32
Compound (SMILES): O=C(N[C@@H](Cc1ccc(CCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: CFUKCNIRQBDDDD-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 486.4, ALogP 5.25, HBA 4, HBD 3, PSA 91.32, QED 0.32
Compound (SMILES): CNc1cccc(COCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
InChIKey: NBIFCEAIUJPYTM-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 488.37, ALogP 4.57, HBA 5, HBD 3, PSA 100.55, QED 0.39
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: XUISHROIRBHOIM-QFIPXVFZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 514.41, ALogP 4.79, HBA 5, HBD 3, PSA 100.55, QED 0.38
Compound (SMILES): O=C(N[C@@H](Cc1ccc(CCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: CNPLKUGUUWSZIK-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 < 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 512.44, ALogP 5.35, HBA 4, HBD 3, PSA 91.32, QED 0.36
Compound (SMILES): O=C(Cc1ccc2c(n1)NCCC2)Nc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: PQPGXHCKTBRKTN-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 527.41, ALogP 4.35, HBA 5, HBD 4, PSA 120.42, QED 0.35
Compound (SMILES): O=C(NCc1ccc2c(n1)NCCC2)c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: QKJVOACJWLIFLA-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 527.41, ALogP 4.1, HBA 5, HBD 4, PSA 120.42, QED 0.35
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCNc2nc3ccccc3[nH]2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: IFDCMTYFWOPBHL-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 513.38, ALogP 4.79, HBA 5, HBD 4, PSA 116.34, QED 0.23
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCNc2nc3ccccc3s2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: XGLXZTFJSOLCED-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 530.43, ALogP 5.52, HBA 6, HBD 3, PSA 100.55, QED 0.23
Compound (SMILES): NC(=O)NCCCOc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: XTNCVSRPUAXOII-INIZCTEOSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.31, ALogP 2.86, HBA 4, HBD 4, PSA 130.75, QED 0.41
Compound (SMILES): CN1CC(CCCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)C1
InChIKey: ZMKZFZRVGGPCLB-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 465.38, ALogP 4.14, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CN1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)ccc21
InChIKey: OEPVDEQVNNISKB-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 < 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 529.42, ALogP 4.3, HBA 6, HBD 3, PSA 103.79, QED 0.38
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCO3)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: VFNZJTWWZVYTGA-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 516.38, ALogP 4.24, HBA 6, HBD 3, PSA 109.78, QED 0.39
Compound (SMILES): Nc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
InChIKey: OVSFRNHGVCEDQP-IBGZPJMESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 474.34, ALogP 4.02, HBA 5, HBD 3, PSA 114.54, QED 0.43
Compound (SMILES): CN(C)c1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
InChIKey: FKASXWSDVMDKSE-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 502.4, ALogP 4.5, HBA 5, HBD 2, PSA 91.76, QED 0.42
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCc2cccc(NCC3CC3)n2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: JIYOXFLRVUFAQT-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 < 41 nM (pChEMBL 7.38700008392334)
Descriptors: MW 528.44, ALogP 5.26, HBA 5, HBD 3, PSA 100.55, QED 0.3
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCc2cccc(NC3CCCC3)n2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: XOZRHQVPPRGARQ-DEOSSOPVSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 542.46, ALogP 5.79, HBA 5, HBD 3, PSA 100.55, QED 0.28
Compound (SMILES): COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2)cn1
InChIKey: LSAHZFHCOBEICB-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 425.53, ALogP 2.57, HBA 7, HBD 2, PSA 90.82, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: BLSPWFIREKMTOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 539.64, ALogP 2.93, HBA 9, HBD 1, PSA 95.83, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-n1c(C)nc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: FRLOOESVQNSHDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 553.67, ALogP 3.24, HBA 9, HBD 1, PSA 95.83, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: AYOQBSVJMUNSBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 538.65, ALogP 3.53, HBA 8, HBD 1, PSA 82.94, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: UNDNYCTWQBAYNX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 453.55, ALogP 3.7, HBA 6, HBD 1, PSA 70.47, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1-n1c(C)nc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: UHANRLPBXKNFEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 1941 nM (pChEMBL 5.710000038146973)
Descriptors: MW 467.57, ALogP 4.01, HBA 6, HBD 1, PSA 70.47, QED 0.49
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1
InChIKey: UEAUYQCUAUXUNU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 483.57, ALogP 3.71, HBA 7, HBD 1, PSA 79.7, QED 0.47
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C)c(-n3cnc4ccc(N5CCN(C)CC5)cc4c3=O)c2)c1
InChIKey: GVXLYANMNMFHLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 483.57, ALogP 3.71, HBA 7, HBD 1, PSA 79.7, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: BIKQADPLOWBGGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.56, ALogP 3.57, HBA 7, HBD 1, PSA 94.26, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: SIIRMPMJLBEIDY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 478.56, ALogP 3.57, HBA 7, HBD 1, PSA 94.26, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1-n1c(C)nc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: JQJUKNZIDWSPSQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 492.58, ALogP 3.88, HBA 7, HBD 1, PSA 94.26, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2F)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: ABNSJBVKFVKZEX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 471.54, ALogP 3.84, HBA 6, HBD 1, PSA 70.47, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(F)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: NXSHXRYCEDMQMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 471.54, ALogP 3.84, HBA 6, HBD 1, PSA 70.47, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)C2CCOCC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: AJHJTBVUWBAFQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 461.57, ALogP 2.81, HBA 7, HBD 1, PSA 79.7, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)C2CCC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: QANOYHPJGUQUJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 431.54, ALogP 3.18, HBA 6, HBD 1, PSA 70.47, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)C2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: VDFIDAZBTUTWTF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 417.51, ALogP 2.79, HBA 6, HBD 1, PSA 70.47, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)c2cccnc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: IPUCHPPTULKYHS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 454.53, ALogP 3.09, HBA 7, HBD 1, PSA 83.36, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2ccno2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: WXNZQVYLCGNHQK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 444.5, ALogP 2.69, HBA 8, HBD 1, PSA 96.5, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2cscn2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: CKXJLNSNPZFRGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 460.56, ALogP 3.15, HBA 8, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2cncs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: WCCAEYPMNBWANP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 460.56, ALogP 3.15, HBA 8, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2nccs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: MUMXYSVNTGFAHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 > 2200 nM (pChEMBL 5.6579999923706055)
Descriptors: MW 460.56, ALogP 3.15, HBA 8, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2ccoc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: NJOPZZLYRDEEQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 443.51, ALogP 3.29, HBA 7, HBD 1, PSA 83.61, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2ccoc2)cc1-n1c(C)nc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: POFNONHQILAECE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 1535 nM (pChEMBL 5.809999942779541)
Descriptors: MW 457.53, ALogP 3.6, HBA 7, HBD 1, PSA 83.61, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: NTNFDIJJIGPXPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 453.55, ALogP 3.7, HBA 6, HBD 1, PSA 70.47, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2nccs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: BLDPIMMVZOJKJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 460.56, ALogP 3.15, HBA 8, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): Cc1csc(NC(=O)c2ccc(C)c(-n3cnc4ccc(N5CCN(C)CC5)cc4c3=O)c2)n1
InChIKey: DISFQBLEAJNFJC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 474.59, ALogP 3.46, HBA 8, HBD 1, PSA 83.36, QED 0.49
Compound (SMILES): Cc1cnc(NC(=O)c2ccc(C)c(-n3cnc4ccc(N5CCN(C)CC5)cc4c3=O)c2)s1
InChIKey: YWEDUCUAPALBPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 > 2200 nM (pChEMBL 5.6579999923706055)
Descriptors: MW 474.59, ALogP 3.46, HBA 8, HBD 1, PSA 83.36, QED 0.49
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)c2)cc(OC)c1OC
InChIKey: XMXDYIDWOOQSFY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 559.62, ALogP 5.9, HBA 6, HBD 3, PSA 97.92, QED 0.23
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2cccc(-c3cc4ccccc4[nH]3)c2)cc(OC)c1OC
InChIKey: GGOOHMAHPJYVCU-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 461.54, ALogP 4.99, HBA 5, HBD 3, PSA 84.61, QED 0.35
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2cccc(-c3cn4ccccc4n3)c2)cc(OC)c1OC
InChIKey: DWAVRWHGZVNIKQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 462.53, ALogP 4.15, HBA 7, HBD 2, PSA 86.12, QED 0.42
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2cccc(-c3cn4ccsc4n3)c2)cc(OC)c1OC
InChIKey: PHDSFVUKDSNSNP-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 468.56, ALogP 4.22, HBA 8, HBD 2, PSA 86.12, QED 0.41
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2ccc(Cl)c(NC(=O)c3ccccc3)c2)cc(OC)c1OC
InChIKey: HSYJXXQMBVDCDP-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 499.98, ALogP 4.74, HBA 6, HBD 3, PSA 97.92, QED 0.4
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2ccc(C)c(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)c2)cc(OC)c1OC
InChIKey: UYGWJHNCQVCGDK-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 573.65, ALogP 6.21, HBA 6, HBD 3, PSA 97.92, QED 0.22
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2ccc(Cl)c(NC(=O)c3ccc(-c4ccccc4)cc3)c2)cc(OC)c1OC
InChIKey: UXIZREWXRPGLRQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 576.07, ALogP 6.41, HBA 6, HBD 3, PSA 97.92, QED 0.21
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2ccc(C)c(NC(=O)c3ccc(-c4ccccc4)cc3)c2)cc(OC)c1OC
InChIKey: CTXQODCQOSYYDE-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 555.66, ALogP 6.07, HBA 6, HBD 3, PSA 97.92, QED 0.23
Compound (SMILES): COc1cc(C(=O)NC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc(OC)c1OC
InChIKey: QYEHHIQOIAJQAY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 449.46, ALogP 3.93, HBA 6, HBD 3, PSA 114.99, QED 0.5
Compound (SMILES): COc1cc(C(=O)NC(=O)Nc2ccc(C)c(NC(=O)c3ccc(-c4ccccc4)cc3)c2)cc(OC)c1OC
InChIKey: ACUYNCLZSUPUPX-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 539.59, ALogP 5.9, HBA 6, HBD 3, PSA 114.99, QED 0.26
Compound (SMILES): COc1cc(C(=O)NC(=O)Nc2cccc(NC(=O)c3cc4ccccc4[nH]3)c2)cc(OC)c1OC
InChIKey: UJJUQONJWLFYJA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 488.5, ALogP 4.41, HBA 6, HBD 4, PSA 130.78, QED 0.3
Compound (SMILES): COc1cc(C(=O)NC(=N)Nc2cccc(NC(=O)c3ccccc3)c2)cc(OC)c1OC
InChIKey: CIWMWTKJZQOXBC-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 448.48, ALogP 3.74, HBA 6, HBD 4, PSA 121.77, QED 0.32
Compound (SMILES): COc1cc(C(=O)NC(=N)Nc2cccc(-c3cc4ccccc4[nH]3)c2)cc(OC)c1OC
InChIKey: YNLHOWKIBTVLJY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 444.49, ALogP 4.64, HBA 5, HBD 4, PSA 108.46, QED 0.26
Compound (SMILES): COc1cc(C(=O)NC(=N)Nc2cccc(NC(=O)c3ccc(N4CCOCC4)cc3)c2)cc(OC)c1OC
InChIKey: IXZQFNFNUONWJC-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 533.59, ALogP 3.58, HBA 8, HBD 4, PSA 134.24, QED 0.26
Compound (SMILES): COc1cc(C(=O)NC(=N)Nc2cccc(NC(=O)c3cn4ccsc4n3)c2)cc(OC)c1OC
InChIKey: JQZTVMVURSQPAL-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 494.53, ALogP 3.45, HBA 9, HBD 4, PSA 139.07, QED 0.23
Compound (SMILES): COc1cc(C(=O)NC(=N)Nc2cccc(-n3ccc4ccccc43)c2)cc(OC)c1OC
InChIKey: RXXFRHDYIHRLSF-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 444.49, ALogP 4.43, HBA 6, HBD 3, PSA 97.6, QED 0.3
Compound (SMILES): COc1cc(C(=O)NC(=N)Nc2cccc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)c2)cc(OC)c1OC
InChIKey: XXKBGENQTBMCQV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 542.57, ALogP 5.55, HBA 6, HBD 4, PSA 121.77, QED 0.17
Compound (SMILES): COc1cc(C(=O)NC(=N)Nc2ccc(C)c(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)c2)cc(OC)c1OC
InChIKey: PMXQIKHOHRARGZ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 556.59, ALogP 5.86, HBA 6, HBD 4, PSA 121.77, QED 0.16
Compound (SMILES): COc1cc(C(=O)NC(=N)Nc2ccc(Cl)c(NC(=O)c3ccc(-c4ccccc4)cc3)c2)cc(OC)c1OC
InChIKey: ZPIAOPVJUMQOBA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 559.02, ALogP 6.06, HBA 6, HBD 4, PSA 121.77, QED 0.15
Compound (SMILES): COc1cc(C(=O)NC(=N)Nc2ccc(C)c(NC(=O)c3ccc(-c4ccccc4)cc3)c2)cc(OC)c1OC
InChIKey: BKTMNLKJWHVZRN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 538.6, ALogP 5.72, HBA 6, HBD 4, PSA 121.77, QED 0.17
Compound (SMILES): COc1cc(C(=O)NC(=N)Nc2ccc(C)c(NC(=O)c3cccc(-c4ccccc4)c3)c2)cc(OC)c1OC
InChIKey: BQVVGHXOJLAFDL-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 538.6, ALogP 5.72, HBA 6, HBD 4, PSA 121.77, QED 0.17
Compound (SMILES): COc1cc(C(=O)NC(=N)Nc2ccc(Cl)c(NC(=O)c3ccccc3)c2)cc(OC)c1OC
InChIKey: OGFNGTSABBTRAL-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 482.92, ALogP 4.39, HBA 6, HBD 4, PSA 121.77, QED 0.29