lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C1=CCOCc2cc(ccc2N2CCOCC2)Nc2nccc(n2)-c2cccc(c2)COC1
InChIKey: WMUXXPHPNKQBBA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 444.54, ALogP 4.33, HBA 7, HBD 1, PSA 68.74, QED 0.56
Compound (SMILES): C1=CCOCc2cc(ccc2N2CCNCC2)Nc2nccc(n2)-c2cccc(c2)COC1
InChIKey: AXXRIEDSBPYONW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 443.55, ALogP 3.9, HBA 7, HBD 2, PSA 71.54, QED 0.55
Compound (SMILES): CN1CCN(c2ccc3cc2COCC=CCOCc2cccc(c2)-c2ccnc(n2)N3)CC1
InChIKey: VWXMOLWJXUSYOA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 457.58, ALogP 4.24, HBA 7, HBD 1, PSA 62.75, QED 0.55
Compound (SMILES): OCCN1CCN(c2ccc3cc2COCC=CCOCc2cccc(c2)-c2ccnc(n2)N3)CC1
InChIKey: WFFGKDZTGGLZGQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 487.6, ALogP 3.6, HBA 8, HBD 2, PSA 82.98, QED 0.54
Compound (SMILES): CC(=O)N1CCN(c2ccc3cc2COCC=CCOCc2cccc(c2)-c2ccnc(n2)N3)CC1
InChIKey: CYHMFOWPBLLTPY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 485.59, ALogP 4.16, HBA 7, HBD 1, PSA 79.82, QED 0.52
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc3cc2COCC=CCOCc2cccc(c2)-c2ccnc(n2)N3)CC1
InChIKey: MVYLGMHXUJOQBG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 535.67, ALogP 3.96, HBA 8, HBD 1, PSA 96.89, QED 0.5
Compound (SMILES): CN(C)CCN(C)c1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: MCHYSTQTMONBPK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 459.59, ALogP 4.49, HBA 7, HBD 1, PSA 62.75, QED 0.58
Compound (SMILES): ClCCOc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: XTRLHFSOKPUNCR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 437.93, ALogP 5.11, HBA 6, HBD 1, PSA 65.5, QED 0.45
Compound (SMILES): CCN(CC)CCOc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: MLIJDZYVRSRDJT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as decrease in formation of dextrorphan from dextromethorphan substrate after 30 mins by LC-MS/MS
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.61, ALogP 5.21, HBA 7, HBD 1, PSA 68.74, QED 0.49
Compound (SMILES): C1=CCOCc2cc(ccc2OCCN2CCCCC2)Nc2nccc(n2)-c2cccc(c2)COC1
InChIKey: VLNBTEQPYIXIMB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as decrease in formation of dextrorphan from dextromethorphan substrate after 30 mins by LC-MS/MS
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.62, ALogP 5.35, HBA 7, HBD 1, PSA 68.74, QED 0.5
Compound (SMILES): O=C1CCCN1CCOc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: HWPAUBMGDYJWHS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 486.57, ALogP 4.49, HBA 7, HBD 1, PSA 85.81, QED 0.54
Compound (SMILES): CC(CCN)NCCCCN.Cl
InChIKey: WCEAAKOKIWHFPA-UHFFFAOYSA-N
Target: Sulfate anion transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P58735
Assay: Competitive inhibition at mouse recombinant SSAT expressed in Escherichia coli strain BL21(DE3)
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 159.28, ALogP 0.05, HBA 3, HBD 3, PSA 64.07, QED 0.46
Compound (SMILES): CS(=O)(=O)[O-].CS(=O)(=O)[O-].NC(=O)c1cc[n+](COC[n+]2ccc(/C=N/O)cc2/C=N/O)cc1
InChIKey: XLJDHNWDIFYIHX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to VX-human AChE complex
Measurement: Kd = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 331.33, ALogP -0.39, HBA 6, HBD 3, PSA 125.26, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(CCCc1ccc(O)c(/C=N/O)n1)CC2
InChIKey: SBGQSOCRQDSAMF-WPWMEQJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to tabun-human AChE complex
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 447.54, ALogP 4.19, HBA 7, HBD 2, PSA 87.41, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(CCCCc1ccc(O)c(/C=N/O)n1)CC2
InChIKey: OPEXRHHTTCQEDE-MTDXEUNCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.56, ALogP 4.58, HBA 7, HBD 2, PSA 87.41, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(CCCCCc1ccc(O)c(/C=N/O)n1)CC2
InChIKey: OKSPDBSTEZCWNM-VUTHCHCSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.59, ALogP 4.97, HBA 7, HBD 2, PSA 87.41, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(CCCCCCc1ccc(O)c(/C=N/O)n1)CC2
InChIKey: CQUMHRFRPNTKHI-TWKHWXDSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to paraoxon-human AChE complex
Measurement: Kd = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 489.62, ALogP 5.36, HBA 7, HBD 2, PSA 87.41, QED 0.16
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(CCOCCCc1ccc(O)c(/C=N/O)n1)CC2
InChIKey: NVGLCVYUUUOXNA-VUTHCHCSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to tabun-human AChE complex
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 491.59, ALogP 4.21, HBA 8, HBD 2, PSA 96.64, QED 0.18
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(CCCCc1ccnc(/C=N/O)c1O)CC2
InChIKey: IPRXAOUPTQBXDF-RDRPBHBLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to paraoxon-human AChE complex
Measurement: Kd = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 461.56, ALogP 4.58, HBA 7, HBD 2, PSA 87.41, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(CCCCCc1ccnc(/C=N/O)c1O)CC2
InChIKey: IDQWNBOESUNWOL-NDZAJKAJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to paraoxon-human AChE complex
Measurement: Kd = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 475.59, ALogP 4.97, HBA 7, HBD 2, PSA 87.41, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(CCCCCCc1cc(C)nc(/C=N/O)c1O)CC2
InChIKey: CLGRDIKRJXQZCJ-AJBULDERSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to tabun-human AChE complex
Measurement: Kd = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 503.64, ALogP 5.67, HBA 7, HBD 2, PSA 87.41, QED 0.15
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(CCCCc1cnc(/C=N/O)c(O)c1)CC2
InChIKey: VDXHTEKISBGZFG-RDRPBHBLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to VX-human AChE complex
Measurement: Kd = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 461.56, ALogP 4.58, HBA 7, HBD 2, PSA 87.41, QED 0.21
Compound (SMILES): COc1ccccc1-c1ccc(C[N+](C)(C)CC2=CC[C@H]3C[C@@H]2C3(C)C)cc1.[I-]
InChIKey: MSBJVIBAZGDWFI-XYOGLKKJSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 376.56, ALogP 5.93, HBA 1, HBD 0, PSA 9.23, QED 0.45
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccccc4Br)cc3)[C@@H]1C2.[I-]
InChIKey: IXXWHYDKYNWDKJ-IUQUCOCYSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 425.43, ALogP 6.68, HBA 0, HBD 0, PSA 0, QED 0.37
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccccc4I)cc3)[C@@H]1C2.[I-]
InChIKey: UHSBTJDUAWBQGE-IUQUCOCYSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 472.43, ALogP 6.53, HBA 0, HBD 0, PSA 0, QED 0.26
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4cccc(Br)c4)cc3)[C@@H]1C2.[I-]
InChIKey: PLYHEQAXMHRMKC-XYOGLKKJSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 425.43, ALogP 6.68, HBA 0, HBD 0, PSA 0, QED 0.37
Compound (SMILES): CC1(C)[C@H]2CC[C@@H](C[N+](C)(C)Cc3ccc(-c4cccc(Cl)c4)cc3)[C@@H]1C2.[I-]
InChIKey: SCWSCJXBAOLKNU-GPRFMRHGSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 383, ALogP 6.66, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): CC1(C)[C@H]2CC[C@@H](C[N+](C)(C)Cc3ccc(-c4ccccc4I)cc3)[C@@H]1C2.[I-]
InChIKey: KRGSSJJNXFNLAJ-XCZLHMEYSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 474.45, ALogP 6.61, HBA 0, HBD 0, PSA 0, QED 0.34
Compound (SMILES): CC1(C)[C@H]2CC(C[N+](C)(C)Cc3ccc(-c4cccc(Cl)c4)cc3)=C[C@@H]1C2.[I-]
InChIKey: RGADNXXVNLXYTA-RFPXDPOKSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 380.98, ALogP 6.58, HBA 0, HBD 0, PSA 0, QED 0.41
Compound (SMILES): CC1(C)[C@H]2CC(C[N+](C)(C)Cc3ccc(-c4ccccc4I)cc3)=C[C@@H]1C2.[I-]
InChIKey: HFCALYNSQRQZJK-NSLUPJTDSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 472.43, ALogP 6.53, HBA 0, HBD 0, PSA 0, QED 0.26
Compound (SMILES): CC1(C)[C@@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4cccc(Cl)c4)cc3)[C@H]1C2.[I-]
InChIKey: ZSYUSEHSDXCBLV-NOURSWRJSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 380.98, ALogP 6.58, HBA 0, HBD 0, PSA 0, QED 0.41
Compound (SMILES): CC1(C)[C@@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccccc4I)cc3)[C@H]1C2.[I-]
InChIKey: UHSBTJDUAWBQGE-BLDCTAJRSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 472.43, ALogP 6.53, HBA 0, HBD 0, PSA 0, QED 0.26
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccccc4F)cc3)[C@@H]1C2.[I-]
InChIKey: DMLCHMQYXTYEEH-IUQUCOCYSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.53, ALogP 6.06, HBA 0, HBD 0, PSA 0, QED 0.45
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccccc4Cl)cc3)[C@@H]1C2.[I-]
InChIKey: KWXPVUWONGOQOI-IUQUCOCYSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 380.98, ALogP 6.58, HBA 0, HBD 0, PSA 0, QED 0.41
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccccc3)[C@@H]1C2.[I-]
InChIKey: KYGBIJLYJHXUBB-APTPAJQOSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 270.44, ALogP 4.26, HBA 0, HBD 0, PSA 0, QED 0.57
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(Cl)cc3)[C@@H]1C2.[I-]
InChIKey: TXFXUFYHVSGIFR-AKXYIILFSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL11 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 304.88, ALogP 4.91, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccccc4)cc3)[C@@H]1C2.[I-]
InChIKey: NUDDMCDCURAYAL-UKOKCHKQSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 346.54, ALogP 5.92, HBA 0, HBD 0, PSA 0, QED 0.47
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc4c(c3)Cc3ccccc3-4)[C@@H]1C2.[I-]
InChIKey: SBQZOPFEGZPQHZ-YSCHMLPRSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 358.55, ALogP 5.83, HBA 0, HBD 0, PSA 0, QED 0.41
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4cccc(Cl)c4)cc3)[C@@H]1C2.[I-]
InChIKey: ZSYUSEHSDXCBLV-XYOGLKKJSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 380.98, ALogP 6.58, HBA 0, HBD 0, PSA 0, QED 0.41
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4cccc(Cl)c4Cl)cc3)[C@@H]1C2.[I-]
InChIKey: YNMOVPFSEYADCR-DTRWSJPISA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 415.43, ALogP 7.23, HBA 0, HBD 0, PSA 0, QED 0.36
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4cc(Cl)ccc4Cl)cc3)[C@@H]1C2.[I-]
InChIKey: QQWDJDNDYDMMMN-WCRWPNQISA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.43, ALogP 7.23, HBA 0, HBD 0, PSA 0, QED 0.36
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4c(Cl)cccc4Cl)cc3)[C@@H]1C2.[I-]
InChIKey: AABLJASYIDRGBU-GUTACTQSSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 415.43, ALogP 7.23, HBA 0, HBD 0, PSA 0, QED 0.36
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccccc4)c(Cl)c3)[C@@H]1C2.[I-]
InChIKey: POZLFUYNJBQKNQ-IUQUCOCYSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 380.98, ALogP 6.58, HBA 0, HBD 0, PSA 0, QED 0.41
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4cccc(Cl)c4)c(Cl)c3)[C@@H]1C2.[I-]
InChIKey: OZVUGGUVQUFYSX-WCRWPNQISA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.43, ALogP 7.23, HBA 0, HBD 0, PSA 0, QED 0.36
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccccc4Cl)c(Cl)c3)[C@@H]1C2.[I-]
InChIKey: JMCLGDFTFCKAON-CQERKEQDSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.43, ALogP 7.23, HBA 0, HBD 0, PSA 0, QED 0.36
Compound (SMILES): Cc1ccccc1-c1ccc(C[N+](C)(C)CC2=CC[C@H]3C[C@@H]2C3(C)C)cc1.[I-]
InChIKey: JMBZGPWBBQSCOG-CWAVIJBDSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 360.57, ALogP 6.23, HBA 0, HBD 0, PSA 0, QED 0.44
Compound (SMILES): Cc1cccc(C)c1-c1ccc(C[N+](C)(C)CC2=CC[C@H]3C[C@@H]2C3(C)C)cc1.[I-]
InChIKey: IMZRRGLIKFRUKB-DKIIUIKKSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 374.59, ALogP 6.54, HBA 0, HBD 0, PSA 0, QED 0.41
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccccc4O)cc3)[C@@H]1C2.[I-]
InChIKey: CTPIVYOGNWZNQS-IUQUCOCYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 362.54, ALogP 5.63, HBA 1, HBD 1, PSA 20.23, QED 0.54
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: LEINOXRFIYQSFV-ZPGRZCPFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 644.82, ALogP 5.17, HBA 5, HBD 3, PSA 121.6, QED 0.12
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1C(CCC(=O)OC)CN2.Cl
InChIKey: RMEOAJCQENJBFD-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BuChE after 120 mins by Ellman's method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 306.36, ALogP 2.6, HBA 5, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(C(=O)N(C)C)cc3)cnc2N)cn1
InChIKey: PWSITNMVZZIHAY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in chinese hamster lung cells by IonWorks patch clamp electrophysiology assay
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 348.41, ALogP 3.1, HBA 5, HBD 1, PSA 81.34, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)cnc2N)cn1
InChIKey: OXIDYTIVZKKPRS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in chinese hamster lung cells by IonWorks patch clamp electrophysiology assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 403.49, ALogP 2.79, HBA 6, HBD 1, PSA 84.58, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(C(=O)N4CCOCC4)cc3)cnc2N)cn1
InChIKey: AIQVVTYFNCZUGZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in chinese hamster lung cells by IonWorks patch clamp electrophysiology assay
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 390.44, ALogP 2.87, HBA 6, HBD 1, PSA 90.57, QED 0.74
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1-c1ccc(C(F)(F)F)nc1
InChIKey: HBUVPJCWKMCZHV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in chinese hamster lung cells by IonWorks patch clamp electrophysiology assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.41, ALogP 3.88, HBA 5, HBD 1, PSA 81.34, QED 0.68
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1-c1ccc(C(F)(F)F)cc1
InChIKey: SOEIQDGWTONCHH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in chinese hamster lung cells by IonWorks patch clamp electrophysiology assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 427.43, ALogP 4.49, HBA 4, HBD 1, PSA 68.45, QED 0.67
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4ccc(C(F)(F)F)nc4)c3)cc2)CC1
InChIKey: KTVZQGPZGOQBMV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in chinese hamster lung cells by IonWorks patch clamp electrophysiology assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 441.46, ALogP 3.8, HBA 5, HBD 1, PSA 75.35, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(S(=O)(=O)N(C)C)cc3)cnc2N)cn1
InChIKey: NTBMDNFTKNXWSC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in chinese hamster lung cells by IonWorks patch clamp electrophysiology assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 384.46, ALogP 2.65, HBA 6, HBD 1, PSA 98.41, QED 0.73
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(OC)nc3)c2)cc1
InChIKey: NIENXNMDVOMRQU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in chinese hamster lung cells by IonWorks patch clamp electrophysiology assay
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 370.43, ALogP 2.31, HBA 6, HBD 2, PSA 107.2, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(S(=O)(=O)NC4CC4)cc3)cnc2N)cn1
InChIKey: DCOOJMBFLSZUEL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in chinese hamster lung cells by IonWorks patch clamp electrophysiology assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 396.47, ALogP 2.84, HBA 6, HBD 2, PSA 107.2, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cnc2N)cn1
InChIKey: QJQHDPHQHXMLON-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in chinese hamster lung cells by IonWorks patch clamp electrophysiology assay
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 426.5, ALogP 2.42, HBA 7, HBD 1, PSA 107.64, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cnc2N)cn1
InChIKey: FTTLKCFDTGUBNS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in chinese hamster lung cells by IonWorks patch clamp electrophysiology assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 439.54, ALogP 2.34, HBA 7, HBD 1, PSA 101.65, QED 0.65
Compound (SMILES): CC(C[S+]([O-])c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: OGIZCYANCZYIKB-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human N-terminal GST-tagged SIRT1 expressed in Escherichia coli using Arg-His- Lys-Lys(Ac) as substrate after 1 hr by Fluor de Lys fluorescence based assay
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 413.54, ALogP 6.21, HBA 3, HBD 1, PSA 55.65, QED 0.3
Compound (SMILES): CC(C[S+]([O-])c1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1
InChIKey: KVAXLCBQYOBHNF-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human N-terminal GST-tagged SIRT1 expressed in Escherichia coli using Arg-His- Lys-Lys(Ac) as substrate after 1 hr by Fluor de Lys fluorescence based assay
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 413.54, ALogP 6.21, HBA 3, HBD 1, PSA 55.65, QED 0.3
Compound (SMILES): CC(C[S+]([O-])c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)c1ccccc1
InChIKey: HDPLJSPCIXKOET-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human N-terminal GST-tagged SIRT1 expressed in Escherichia coli using Arg-His- Lys-Lys(Ac) as substrate after 1 hr by Fluor de Lys fluorescence based assay
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 413.54, ALogP 6.21, HBA 3, HBD 1, PSA 55.65, QED 0.3
Compound (SMILES): CC(CS(=O)(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: MXRNEBGFCGOTKX-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 expressed in Escherichia coli using Gln-Pro-Lys-Lys(Ac) as substrate after 1 hr by Fluor de Lys fluorescence based assay
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 429.54, ALogP 5.87, HBA 4, HBD 1, PSA 66.73, QED 0.39
Compound (SMILES): CC(CS(=O)(=O)c1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1
InChIKey: JQUPAGPZNSFDNI-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human N-terminal GST-tagged SIRT1 expressed in Escherichia coli using Arg-His- Lys-Lys(Ac) as substrate after 1 hr by Fluor de Lys fluorescence based assay
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 429.54, ALogP 5.87, HBA 4, HBD 1, PSA 66.73, QED 0.39
Compound (SMILES): CC(C(=O)Nc1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: ZGCMYXZRUAUAGI-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human N-terminal GST-tagged SIRT1 expressed in Escherichia coli using Arg-His- Lys-Lys(Ac) as substrate after 1 hr by Fluor de Lys fluorescence based assay
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 394.47, ALogP 6.04, HBA 3, HBD 2, PSA 61.69, QED 0.41
Compound (SMILES): CC(C(=O)Nc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)c1ccccc1
InChIKey: MJBNWQUMOVDNBL-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human N-terminal GST-tagged SIRT1 expressed in Escherichia coli using Arg-His- Lys-Lys(Ac) as substrate after 1 hr by Fluor de Lys fluorescence based assay
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 394.47, ALogP 6.04, HBA 3, HBD 2, PSA 61.69, QED 0.41
Compound (SMILES): CC(NS(=O)(=O)c1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1
InChIKey: SBLNAXUKAFTZPX-YZSQISJMSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human N-terminal GST-tagged SIRT1 expressed in Escherichia coli using Arg-His- Lys-Lys(Ac) as substrate after 1 hr by Fluor de Lys fluorescence based assay
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 430.53, ALogP 5.34, HBA 4, HBD 2, PSA 78.76, QED 0.41
Compound (SMILES): CC(CSc1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: HHCWTNIDBCJMBZ-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human N-terminal GST-tagged SIRT1 expressed in Escherichia coli using Arg-His- Lys-Lys(Ac) as substrate after 1 hr by Fluor de Lys fluorescence based assay
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 397.54, ALogP 7.19, HBA 3, HBD 1, PSA 32.59, QED 0.28
Compound (SMILES): CC(CSc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)c1ccccc1
InChIKey: BZZVABCIUQCUKN-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human N-terminal GST-tagged SIRT1 expressed in Escherichia coli using Arg-His- Lys-Lys(Ac) as substrate after 1 hr by Fluor de Lys fluorescence based assay
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 397.54, ALogP 7.19, HBA 3, HBD 1, PSA 32.59, QED 0.28
Compound (SMILES): CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(C#N)cc3)n2)ncn1
InChIKey: OYWKFCBFFWYLCW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [11C]-ABP688 from mGlu5 receptor in rat brain homogenates after 1 hr by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.46, ALogP 3.57, HBA 7, HBD 1, PSA 94.8, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)N(C)c2nc(-c3cc(NC(C)C)ncn3)cs2)cc1
InChIKey: YWMSMVNZMJXUKI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [11C]-ABP688 from mGlu5 receptor in rat brain homogenates after 1 hr by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.48, ALogP 4.01, HBA 6, HBD 1, PSA 71.01, QED 0.74
Compound (SMILES): CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(Cl)cc3)n2)ncn1
InChIKey: RZWIAMDYZKVZRN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [11C]-ABP688 from mGlu5 receptor in rat brain homogenates after 1 hr by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.9, ALogP 4.35, HBA 6, HBD 1, PSA 71.01, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2ncccn2)C3)cc1
InChIKey: WQBAZXIQANTUOY-KRWDZBQOSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human pTEN deficient NCI-PC3 cells assessed as reduction of p70S6K phosphorylation
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 474.57, ALogP 2.86, HBA 8, HBD 2, PSA 108.4, QED 0.58
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4CC)n2)CCN(c2ncccn2)C3)cc1
InChIKey: PIZQRDRWFRZBOU-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 488.6, ALogP 3.25, HBA 8, HBD 2, PSA 108.4, QED 0.54
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2cnccn2)C3)cc1
InChIKey: UHBBECJRCILYHF-KRWDZBQOSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human pTEN deficient NCI-PC3 cells assessed as reduction of p70S6K phosphorylation
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 474.57, ALogP 2.86, HBA 8, HBD 2, PSA 108.4, QED 0.58
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2cccnn2)C3)cc1
InChIKey: FAUUWGBRPQXEOZ-KRWDZBQOSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human pTEN deficient NCI-PC3 cells assessed as reduction of p70S6K phosphorylation
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 474.57, ALogP 2.86, HBA 8, HBD 2, PSA 108.4, QED 0.58
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2nc(C)ns2)C3)cc1
InChIKey: BHQVZJBRLXMAGL-HNNXBMFYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human pTEN deficient NCI-PC3 cells assessed as reduction of p70S6K phosphorylation
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 494.63, ALogP 3.23, HBA 9, HBD 2, PSA 108.4, QED 0.56
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2nnc(C)o2)C3)cc1
InChIKey: LVGNJTOYOJYFMW-HNNXBMFYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human pTEN deficient NCI-PC3 cells assessed as reduction of p70S6K phosphorylation
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 478.56, ALogP 2.76, HBA 9, HBD 2, PSA 121.54, QED 0.57
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(C(=O)NCC)C3)cc1
InChIKey: DGSJRYABRBQXGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 439.52, ALogP 2.17, HBA 6, HBD 3, PSA 111.72, QED 0.66
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(C(=O)OC(C)(C)C)CC3)cc1
InChIKey: SMLBTEJFDUUUOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 482.59, ALogP 3.41, HBA 7, HBD 2, PSA 108.92, QED 0.69
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(C(=O)OC(C)(C)C)CC3)cc1
InChIKey: HMKOBOLUIOUHOS-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 496.61, ALogP 3.8, HBA 7, HBD 2, PSA 108.92, QED 0.66
Compound (SMILES): C(=C/c1cc(/C=C/c2ccc(N3CCCCC3)cc2)ncn1)\c1ccc(N2CCCCC2)cc1
InChIKey: RHDLWPYBQRTXAH-FNCQTZNRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of thiazene red from tau aggregate
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 450.63, ALogP 6.8, HBA 4, HBD 0, PSA 32.26, QED 0.41
Compound (SMILES): C(=C/c1cc(/C=C/c2ccc(N3CCCC3)cc2)ncn1)\c1ccc(N2CCCC2)cc1
InChIKey: NSCQQMZTVNMMPY-YDWXAUTNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of thiazene red from tau aggregate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.58, ALogP 6.02, HBA 4, HBD 0, PSA 32.26, QED 0.49
Compound (SMILES): CN(C)c1ccc(/C=C/C=C/c2cc(/C=C/C=C/c3ccc(N(C)C)cc3)ncn2)cc1
InChIKey: NECRBIWQLXAJLX-HFBXSBKTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of thiazene red from tau aggregate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.58, ALogP 6.06, HBA 4, HBD 0, PSA 32.26, QED 0.41
Compound (SMILES): C(=C/c1cc(-c2ccccc2)c(/C=C/c2ccc(N3CCOCC3)cc2)nn1)\c1ccc(N2CCOCC2)cc1
InChIKey: BJKVYBWVKVZHHX-IRWMSUPXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of thiazene red from tau aggregate
Measurement: IC50 = 4707 nM (pChEMBL 5.329999923706055)
Descriptors: MW 530.67, ALogP 6.16, HBA 6, HBD 0, PSA 50.72, QED 0.29
Compound (SMILES): COc1ccc(-c2cc(/C=C/c3ccc(N(C)C)cc3)nnc2/C=C/c2ccc(N(C)C)cc2)cc1
InChIKey: AKVNKADOOBWLCG-SQTOABILSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of thiazene red from tau aggregate
Measurement: IC50 = 1591 nM (pChEMBL 5.800000190734863)
Descriptors: MW 476.62, ALogP 6.63, HBA 5, HBD 0, PSA 41.49, QED 0.29
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc(-c3ccccc3F)c(/C=C/c3ccc(N(C)C)cc3)nn2)cc1
InChIKey: RLBPPDMTTFXKOO-UVLVGVAHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of thiazene red from tau aggregate
Measurement: IC50 = 1251 nM (pChEMBL 5.900000095367432)
Descriptors: MW 464.59, ALogP 6.76, HBA 4, HBD 0, PSA 32.26, QED 0.3
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3OC)c(=O)oc2c1
InChIKey: LLUZGJRVXAFKKI-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.57, ALogP 6.65, HBA 4, HBD 0, PSA 48.67, QED 0.27
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2cc(Cc3ccccc3O)c(=O)oc2c1
InChIKey: XBZIGRIVQPZHKB-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.51, ALogP 6.04, HBA 4, HBD 2, PSA 70.67, QED 0.36
Compound (SMILES): CCCCCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3OC)c(=O)oc2c1
InChIKey: GLBHDBKJJWTLPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 436.59, ALogP 7.04, HBA 4, HBD 0, PSA 48.67, QED 0.24
Compound (SMILES): CCCCCCCC(C)(C)c1cc(O)c2cc(Cc3ccccc3O)c(=O)oc2c1
InChIKey: YNWOMOUVWNKICO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 408.54, ALogP 6.43, HBA 4, HBD 2, PSA 70.67, QED 0.32
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(Cc4ccccc4OC)c(=O)oc3c2)CCCC1
InChIKey: JDYPQQKFCAAXRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 420.55, ALogP 6.4, HBA 4, HBD 0, PSA 48.67, QED 0.4
Compound (SMILES): CCCCC1(c2cc(O)c3cc(Cc4ccccc4O)c(=O)oc3c2)CCCC1
InChIKey: XMUYRWBIWMWOQG-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 5.8, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(Cc4ccccc4OC)c(=O)oc3c2)CCCCC1
InChIKey: HFQQAEKLEDHEFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor transfected in CHOK1 cells
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 434.58, ALogP 6.79, HBA 4, HBD 0, PSA 48.67, QED 0.37
Compound (SMILES): CCCCC1(c2cc(O)c3cc(Cc4ccccc4O)c(=O)oc3c2)CCCCC1
InChIKey: BTQAIJPHDOPKAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation using [3H]-cAMP after 5 mins by liquid scintillation counter
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 406.52, ALogP 6.19, HBA 4, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): Cc1cc(O)c2cc(Cc3ccccc3C)c(=O)oc2c1
InChIKey: BBAXUAQXLWCMCF-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.32, ALogP 3.71, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): Cc1ccc(Cc2cc3c(O)cc(C)cc3oc2=O)cc1
InChIKey: XDYGWSPHHHOZMW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.32, ALogP 3.71, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): Cc1ccc(C(C)C)c2cc(Cc3ccccc3O)c(=O)oc12
InChIKey: LPJIGZWNPQFFEE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 4.52, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): COc1cccc(Cc2cc3c(OC)cccc3oc2=O)c1
InChIKey: FMMFFKBTDPPMMY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.32, ALogP 3.4, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): COc1cccc(Cc2cc3c(OC)cc(Br)cc3oc2=O)c1
InChIKey: RQYLUIOUNCYUQF-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.22, ALogP 4.16, HBA 4, HBD 0, PSA 48.67, QED 0.64
Compound (SMILES): COc1cccc(Cc2cc3c(OC)cc(CBr)cc3oc2=O)c1
InChIKey: WENLBRLGGKESMP-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.25, ALogP 4.3, HBA 4, HBD 0, PSA 48.67, QED 0.48
Compound (SMILES): Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCCC3)cc21
InChIKey: OEYHZQYPYDAJBL-QGOAFFKASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 576.7, ALogP 6.68, HBA 5, HBD 3, PSA 113.32, QED 0.2
Compound (SMILES): Cn1c(-c2ccc(Cl)cn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCCC3)cc21
InChIKey: TUHQBDDCFFEKIR-LICLKQGHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 611.14, ALogP 7.33, HBA 5, HBD 3, PSA 113.32, QED 0.18
Compound (SMILES): Cn1c(-c2ccncc2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCCC3)cc21
InChIKey: SNWJTLNFUDCRNX-XNTDXEJSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 576.7, ALogP 6.68, HBA 5, HBD 3, PSA 113.32, QED 0.2
Compound (SMILES): Cn1c(-c2ccc(Cl)cn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIKey: DSQHZRQDKSGPJS-CXUHLZMHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 597.12, ALogP 6.94, HBA 5, HBD 3, PSA 113.32, QED 0.19
Compound (SMILES): Cn1c(-c2ccc(F)cn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIKey: CGZHPIHDTXQFRE-CXUHLZMHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 580.66, ALogP 6.43, HBA 5, HBD 3, PSA 113.32, QED 0.21
Compound (SMILES): Cn1c(-c2cccc(N)n2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIKey: FLBBIJRWUURIRG-SFQUDFHCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 577.69, ALogP 5.87, HBA 6, HBD 4, PSA 139.34, QED 0.19
Compound (SMILES): COc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCC4)cc3n2C)cn1
InChIKey: ZZYHXFCSTOMZNZ-LICLKQGHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 592.7, ALogP 6.3, HBA 6, HBD 3, PSA 122.55, QED 0.2
Compound (SMILES): Cn1c(-c2cnccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIKey: VTIJLRPGYFSCQT-NTEUORMPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 563.66, ALogP 5.68, HBA 6, HBD 3, PSA 126.21, QED 0.24
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(S(C)(=O)=O)CC3)cc1
InChIKey: NSMZIMGRQWNLOV-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 474.59, ALogP 1.83, HBA 7, HBD 2, PSA 116.76, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(C(C)=O)CC3)cc1
InChIKey: RVHJWWSUVNNBNK-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 438.53, ALogP 2.41, HBA 6, HBD 2, PSA 99.69, QED 0.76
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(c2ncccn2)CC3)cc1
InChIKey: HSTOUIMRKOEGJK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 460.54, ALogP 2.47, HBA 8, HBD 2, PSA 108.4, QED 0.6
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(c2ncccn2)CC3)cc1
InChIKey: KWQYBYMJBCSAOM-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 474.57, ALogP 2.86, HBA 8, HBD 2, PSA 108.4, QED 0.58
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(c2cnccn2)CC3)cc1
InChIKey: SJYDAILMGCNNFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 460.54, ALogP 2.47, HBA 8, HBD 2, PSA 108.4, QED 0.6