lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: DFCGTTADNVLUFU-NFGXINMFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 640.79, ALogP -0.36, HBA 8, HBD 9, PSA 257.78, QED 0.09
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O
InChIKey: KKWARMPHJUFXQB-NFGXINMFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 624.79, ALogP 0.51, HBA 7, HBD 9, PSA 238.54, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FIAKHZXVLBNZLW-NFGXINMFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 639.8, ALogP -0.55, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): O=C(c1cnccc1Oc1ccccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: PGFKZJYQQKOPSQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 405.89, ALogP 5.16, HBA 4, HBD 0, PSA 45.67, QED 0.6
Compound (SMILES): O=C(c1cnccc1Oc1cccc(Cl)c1)N1CCN(C2CC2)c2ccccc21
InChIKey: UMJJEAJBZJJYQD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 405.89, ALogP 5.16, HBA 4, HBD 0, PSA 45.67, QED 0.6
Compound (SMILES): COc1cccc(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)c1
InChIKey: GMYIRAMSQWVPGP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 401.47, ALogP 4.51, HBA 5, HBD 0, PSA 54.9, QED 0.63
Compound (SMILES): Cc1ccc(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1
InChIKey: IVICXKCESGCPLP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 385.47, ALogP 4.81, HBA 4, HBD 0, PSA 45.67, QED 0.65
Compound (SMILES): Cc1ccc(C)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)c1
InChIKey: JQULIQJSYPZQMA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 399.49, ALogP 5.12, HBA 4, HBD 0, PSA 45.67, QED 0.61
Compound (SMILES): O=C(c1cnccc1Oc1cc(Cl)c(Cl)cc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: SLFOKMKKDLQLST-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 474.78, ALogP 6.46, HBA 4, HBD 0, PSA 45.67, QED 0.41
Compound (SMILES): Cc1cc(C)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1C
InChIKey: ZQVTVBLIJQMUIL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 413.52, ALogP 5.43, HBA 4, HBD 0, PSA 45.67, QED 0.57
Compound (SMILES): Cc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: WLHPQSGIRLTJGX-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 454.36, ALogP 6.12, HBA 4, HBD 0, PSA 45.67, QED 0.48
Compound (SMILES): CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: PVTBMUVMEDUPKW-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 468.38, ALogP 6.37, HBA 4, HBD 0, PSA 45.67, QED 0.44
Compound (SMILES): CCN1CCN(C(=O)c2cnccc2Oc2cc(Cl)ccc2Cl)c2ccccc21
InChIKey: BBXCEBZWMOSRMC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 428.32, ALogP 5.67, HBA 4, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): CCCN1CCN(C(=O)c2cnccc2Oc2cc(Cl)ccc2Cl)c2ccccc21
InChIKey: KPYYZMLWXHSKDH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 442.35, ALogP 6.06, HBA 4, HBD 0, PSA 45.67, QED 0.48
Compound (SMILES): C=CCN1CCN(C(=O)c2cnccc2Oc2cc(Cl)ccc2Cl)c2ccccc21
InChIKey: KQHRXHIZWNAAIR-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 440.33, ALogP 5.83, HBA 4, HBD 0, PSA 45.67, QED 0.47
Compound (SMILES): O=C(c1cnccc1Oc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: GVSOSQXVSIDDOZ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 440.33, ALogP 5.81, HBA 4, HBD 0, PSA 45.67, QED 0.51
Compound (SMILES): O=C(c1cnccc1Oc1cc(Cl)ccc1Cl)N1CCN(C2CCC2)c2ccccc21
InChIKey: MTODFZWWDNJEKP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 454.36, ALogP 6.2, HBA 4, HBD 0, PSA 45.67, QED 0.47
Compound (SMILES): O=C(c1cccnc1Oc1cc(Cl)ccc1Cl)N1CCCc2ccccc21
InChIKey: AUSHPRSBIDTALC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5
Measurement: EC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 399.28, ALogP 5.77, HBA 3, HBD 0, PSA 42.43, QED 0.56
Compound (SMILES): O=C1COc2nccc(-c3ccccc3F)c2CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZIXNJVGTAXRKAP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 484.37, ALogP 5.85, HBA 3, HBD 0, PSA 42.43, QED 0.44
Compound (SMILES): O=C(c1cncnc1Oc1cc(Cl)ccc1Cl)N1CCCc2ccccc21
InChIKey: FGKIZYHSOOCLGM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 400.27, ALogP 5.17, HBA 4, HBD 0, PSA 55.32, QED 0.61
Compound (SMILES): O=C(c1cncnc1Oc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: BSHORRBKTIOXHU-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 441.32, ALogP 5.2, HBA 5, HBD 0, PSA 58.56, QED 0.56
Compound (SMILES): COc1ccc(CC(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc1OC
InChIKey: TZRPLTHVBYHDBJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 368.43, ALogP 4.32, HBA 5, HBD 0, PSA 53.99, QED 0.71
Compound (SMILES): Fc1cnc2nc1-c1cccc(c1)COCC=CCOCc1cc(ccc1OCCN1CCCC1)N2
InChIKey: UOVGPFNJJWXQBV-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 490.58, ALogP 5.1, HBA 7, HBD 1, PSA 68.74, QED 0.51
Compound (SMILES): COc1ccc2cc1-c1ccnc(n1)Nc1ccc(OCCN3CCCC3)c(c1)COCC=CCOC2
InChIKey: HGLAHGCWAJXFPU-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 502.62, ALogP 4.97, HBA 8, HBD 1, PSA 77.97, QED 0.49
Compound (SMILES): Fc1cc2cc(c1)-c1ccnc(n1)Nc1ccc(OCCN3CCCC3)c(c1)COCC=CCOC2
InChIKey: KJOZOAQMGSIFNM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 490.58, ALogP 5.1, HBA 7, HBD 1, PSA 68.74, QED 0.51
Compound (SMILES): COc1ccc2cc1COCC=CCOCc1cc(ccc1OCCN1CCCC1)Nc1nccc-2n1
InChIKey: HLNMMXYNDBSAPI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as decrease in formation of 1-hydroxymidazolam from midazolam substrate after 5 mins by LC-MS/MS
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.62, ALogP 4.97, HBA 8, HBD 1, PSA 77.97, QED 0.49
Compound (SMILES): Fc1ccc2cc1COCC=CCOCc1cc(ccc1OCCN1CCCC1)Nc1nccc-2n1
InChIKey: KJWOPJDOKNDKSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 490.58, ALogP 5.1, HBA 7, HBD 1, PSA 68.74, QED 0.51
Compound (SMILES): C1=CCCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)OCC1
InChIKey: UHIXWXSSDNZPPY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 359.43, ALogP 4.99, HBA 5, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): C1=CCOc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC1
InChIKey: WVCWTIZSQNCNBU-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 345.4, ALogP 4.6, HBA 5, HBD 1, PSA 56.27, QED 0.6
Compound (SMILES): COc1ccc2cc1COCC=CCCOc1cccc(c1)-c1ccnc(n1)N2
InChIKey: HQKBTTAFASOYDG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 389.46, ALogP 4.75, HBA 6, HBD 1, PSA 65.5, QED 0.61
Compound (SMILES): COc1ccc2cc1COCC=CCOc1cccc(c1)-c1ccnc(n1)N2
InChIKey: WVSIOWNEXQMNSF-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 375.43, ALogP 4.36, HBA 6, HBD 1, PSA 65.5, QED 0.64
Compound (SMILES): COc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: NVVRIZGTMNCPSN-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 389.46, ALogP 4.5, HBA 6, HBD 1, PSA 65.5, QED 0.62
Compound (SMILES): Oc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: UVANEUUATLLBKA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 375.43, ALogP 4.2, HBA 6, HBD 2, PSA 76.5, QED 0.45
Compound (SMILES): C1=CCOCc2cc(ccc2N2CCOCC2)Nc2nccc(n2)-c2cccc(c2)COC1
InChIKey: WMUXXPHPNKQBBA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
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: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as decrease in formation of 1-hydroxymidazolam from midazolam substrate after 5 mins by LC-MS/MS
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as decrease in formation of 1-hydroxymidazolam from midazolam substrate after 5 mins by LC-MS/MS
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
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: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 486.57, ALogP 4.49, HBA 7, HBD 1, PSA 85.81, QED 0.54
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: Binding affinity to paraoxon-human AChE complex
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
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: Binding affinity to paraoxon-human AChE complex
Measurement: Kd = 31000 nM (pChEMBL 4.510000228881836)
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 tabun-human AChE complex
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 489.62, ALogP 5.36, HBA 7, HBD 2, PSA 87.41, QED 0.16
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 tabun-human AChE complex
Measurement: Kd = 75000 nM (pChEMBL 4.119999885559082)
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 VX-human AChE complex
Measurement: Kd = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 503.64, ALogP 5.67, HBA 7, HBD 2, PSA 87.41, QED 0.15
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: Agonist activity at CXCR3 expressed in HEK293 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
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: Agonist activity at CXCR3 expressed in HEK293 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
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: Agonist activity at CXCR3 expressed in HEK293 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 472.43, ALogP 6.53, HBA 0, HBD 0, PSA 0, QED 0.26
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: Agonist activity at CXCR3 expressed in HEK293 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
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(-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: Agonist activity at CXCR3 expressed in HEK293 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
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(-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: Agonist activity at CXCR3 expressed in HEK293 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
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(-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: Agonist activity at CXCR3 expressed in HEK293 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
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: Agonist activity at CXCR3 expressed in HEK293 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
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 human CXCR3 expressed in HEK293 cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
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]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
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 human CXCR3 expressed in HEK293 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
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 human CXCR3 expressed in HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
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]-CXCL11 from human 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(-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: Agonist activity at CXCR3 expressed in HEK293 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
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: Agonist activity at CXCR3 expressed in HEK293 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
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(-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: Agonist activity at CXCR3 expressed in HEK293 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
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: Agonist activity at CXCR3 expressed in HEK293 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
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: Agonist activity at CXCR3 expressed in HEK293 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
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: Agonist activity at CXCR3 expressed in HEK293 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.59, ALogP 6.54, HBA 0, HBD 0, PSA 0, QED 0.41
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: Agonist activity at CXCR3 expressed in HEK293 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
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: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 120 mins by Ellman's method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 306.36, ALogP 2.6, HBA 5, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): CC(CS(=O)(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: MXRNEBGFCGOTKX-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)Nc1cc(-c2csc(N(C)C(=O)c3ccc(C#N)cc3)n2)ncn1
InChIKey: OYWKFCBFFWYLCW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [18F]FITM from mGlu1 receptor in rat brain homogenates after 1 hr by gamma counting
Measurement: Ki = 27.3 nM (pChEMBL 7.559999942779541)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [18F]FITM from mGlu1 receptor in rat brain homogenates after 1 hr by gamma counting
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [18F]FITM from mGlu1 receptor in rat brain homogenates after 1 hr by gamma counting
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
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(c2cnccn2)C3)cc1
InChIKey: UHBBECJRCILYHF-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 = 1.7 nM (pChEMBL 8.770000457763672)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 478.56, ALogP 2.76, HBA 9, HBD 2, PSA 121.54, QED 0.57
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3OC)c(=O)oc2c1
InChIKey: LLUZGJRVXAFKKI-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 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: 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 = 261 nM (pChEMBL 6.579999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 598 nM (pChEMBL 6.21999979019165)
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: 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 = 854 nM (pChEMBL 6.070000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 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: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
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: 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(Cc2cc3c(O)cc(C)cc3oc2=O)cc1
InChIKey: XDYGWSPHHHOZMW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 21100 nM (pChEMBL 4.679999828338623)
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: 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 = 3990 nM (pChEMBL 5.400000095367432)
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: 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 = 13300 nM (pChEMBL 4.880000114440918)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 563.66, ALogP 5.68, HBA 6, HBD 3, PSA 126.21, QED 0.24
Compound (SMILES): COc1cccc(Cc2cc3c(OC)cc(CO)cc3oc2=O)c1
InChIKey: BBUFFGPKCMWCSB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.35, ALogP 2.89, HBA 5, HBD 1, PSA 68.9, QED 0.73
Compound (SMILES): COc1cccc(Cc2cc3c(OC)cc(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cc3oc2=O)c1
InChIKey: KOFFKTIBACXUQS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 564.75
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(N)(=O)=O
InChIKey: CRSZBBYHHDCMTP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 266.32, ALogP 1.91, HBA 4, HBD 1, PSA 86.19, QED 0.9
Compound (SMILES): CCNS(=O)(=O)c1cc(-c2c(C)noc2C)ccc1C
InChIKey: RTJPPXVTEHIEDJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 294.38, ALogP 2.57, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N(C)C1CCCC1
InChIKey: ONUKWYBZXUKVSG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 364.47, ALogP 3.53, HBA 5, HBD 0, PSA 72.64, QED 0.81
Compound (SMILES): CCN(C1CCCC1)S(=O)(=O)c1cc(-c2c(C)noc2C)ccc1OC
InChIKey: HONVADOKRZTBCS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 378.49, ALogP 3.92, HBA 5, HBD 0, PSA 72.64, QED 0.76
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCCC1
InChIKey: NPQVJTLWIZJTET-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 320.41, ALogP 3.05, HBA 4, HBD 0, PSA 63.41, QED 0.87
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCCCC1
InChIKey: QKIZLQASTHBCLZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 334.44, ALogP 3.44, HBA 4, HBD 0, PSA 63.41, QED 0.86
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCNCC1
InChIKey: HYOQSAJMQNECHX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 335.43, ALogP 1.86, HBA 5, HBD 1, PSA 75.44, QED 0.93
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCNCC1
InChIKey: XQWKMFVPDAAVEN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 351.43, ALogP 1.56, HBA 6, HBD 1, PSA 84.67, QED 0.9
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCOCC1
InChIKey: MLINPHLNCWOFRX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 336.41, ALogP 2.29, HBA 5, HBD 0, PSA 72.64, QED 0.86
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCOCC1
InChIKey: BMGQMFHTPSJIIW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 352.41, ALogP 1.99, HBA 6, HBD 0, PSA 81.87, QED 0.84
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCNCC1
InChIKey: JJMLGJLFFAUARR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 349.46, ALogP 2.3, HBA 5, HBD 2, PSA 84.23, QED 0.88
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCNCC1
InChIKey: VIAPGKPJAXZIMP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 365.46, ALogP 2, HBA 6, HBD 2, PSA 93.46, QED 0.84