lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNC(=O)c1ccc(Sc2ccc(CC(=O)O)cc2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: CGTNCTAAYPNSDW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 567.52, ALogP 6.1, HBA 5, HBD 3, PSA 112.57, QED 0.24
Compound (SMILES): CCCCNC(=O)c1ccc([S+]([O-])c2ccc(CC(=O)O)cc2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: WJLOINQGTFZTCP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 583.51, ALogP 5.12, HBA 5, HBD 3, PSA 135.63, QED 0.21
Compound (SMILES): CCCCNC(=O)c1ccc(S(=O)(=O)c2ccc(CC(=O)O)cc2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: KQAXCFPELSVYBH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 599.51, ALogP 4.78, HBA 6, HBD 3, PSA 146.71, QED 0.27
Compound (SMILES): CCc1nc(-c2ccc(Oc3ccc(CC(=O)O)cc3OC)c(NS(=O)(=O)c3ccc(Cl)cc3Cl)c2)n[nH]1
InChIKey: OBEFYKNEADTVKA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 577.45, ALogP 5.57, HBA 7, HBD 3, PSA 143.5, QED 0.22
Compound (SMILES): CCc1noc(-c2ccc(Oc3ccc(CC(=O)O)cc3OC)c(NS(=O)(=O)c3ccc(Cl)cc3Cl)c2)n1
InChIKey: SNDGAMZKEZTUNG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 578.43, ALogP 5.83, HBA 8, HBD 2, PSA 140.85, QED 0.24
Compound (SMILES): CCCc1nc(-c2ccc(Oc3ccc(CC(=O)O)cc3OC)c(NS(=O)(=O)c3ccc(Cl)cc3Cl)c2)n[nH]1
InChIKey: CUSNOTROPDHABX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 591.47, ALogP 5.96, HBA 7, HBD 3, PSA 143.5, QED 0.19
Compound (SMILES): CCCc1nc(-c2ccc(Oc3ccc(CC(=O)O)cc3OC)c(NS(=O)(=O)c3ccc(Cl)cc3Cl)c2)c[nH]1
InChIKey: MTFZNQTVWIMRLD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 590.49, ALogP 6.56, HBA 6, HBD 3, PSA 130.61, QED 0.18
Compound (SMILES): CCCc1cc(-c2ccc(Oc3ccc(CC(=O)O)cc3OC)c(NS(=O)(=O)c3ccc(Cl)cc3Cl)c2)n[nH]1
InChIKey: QJTJQXIBBHMOBJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 590.49, ALogP 6.56, HBA 6, HBD 3, PSA 130.61, QED 0.18
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4ccccc4)ncc3c2)ccn1
InChIKey: KLGCARLRFLDLDP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminus His6-tagged Braf V600E mutant expressed in insect Sf9 cells assessed as Mek phosphorylation after 2 hrs by ELISA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 371.4, ALogP 3.92, HBA 6, HBD 2, PSA 89.03, QED 0.55
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4ccccc4Br)ncc3c2)ccn1
InChIKey: FYELXWREZWNTLN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminus His6-tagged Braf V600E mutant expressed in insect Sf9 cells assessed as Mek phosphorylation after 2 hrs by ELISA
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 450.3, ALogP 4.68, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): CCc1ccccc1Nc1ncc2cc(Oc3ccnc(C(=O)NC)c3)ccc2n1
InChIKey: XCWVTLFOJIXVQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminus His6-tagged Braf V600E mutant expressed in insect Sf9 cells assessed as Mek phosphorylation after 2 hrs by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 399.45, ALogP 4.48, HBA 6, HBD 2, PSA 89.03, QED 0.5
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4ccccc4Oc4ccccc4)ncc3c2)ccn1
InChIKey: KQNCDYXQBNNYEB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminus His6-tagged Braf V600E mutant expressed in insect Sf9 cells assessed as Mek phosphorylation after 2 hrs by ELISA
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 463.5, ALogP 5.71, HBA 7, HBD 2, PSA 98.26, QED 0.32
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(Cl)c4)ncc3c2)ccn1
InChIKey: REQVMWVHXFIMFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminus His6-tagged Braf V600E mutant expressed in insect Sf9 cells assessed as Mek phosphorylation after 2 hrs by ELISA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 405.85, ALogP 4.57, HBA 6, HBD 2, PSA 89.03, QED 0.51
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(Br)c4)ncc3c2)ccn1
InChIKey: FOMWKCLBKFEMLK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminus His6-tagged Braf V600E mutant expressed in insect Sf9 cells assessed as Mek phosphorylation after 2 hrs by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 450.3, ALogP 4.68, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(C(C)(C)C)c4)ncc3c2)ccn1
InChIKey: ZIIWAOIJFYNZSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminus His6-tagged Braf V600E mutant expressed in insect Sf9 cells assessed as Mek phosphorylation after 2 hrs by ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 427.51, ALogP 5.22, HBA 6, HBD 2, PSA 89.03, QED 0.45
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(C(F)(F)F)c4)ncc3c2)ccn1
InChIKey: RAWAPMCVDGYZDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminus His6-tagged Braf V600E mutant expressed in insect Sf9 cells assessed as Mek phosphorylation after 2 hrs by ELISA
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 439.4, ALogP 4.94, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(OC(F)(F)F)c4)ncc3c2)ccn1
InChIKey: ZNTSJCOEQIYFGN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminus His6-tagged Braf V600E mutant expressed in insect Sf9 cells assessed as Mek phosphorylation after 2 hrs by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 455.4, ALogP 4.82, HBA 7, HBD 2, PSA 98.26, QED 0.43
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(C(C)C)c4)ncc3c2)ccn1
InChIKey: AIABXHFALAUHBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminus His6-tagged Braf V600E mutant expressed in insect Sf9 cells assessed as Mek phosphorylation after 2 hrs by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 413.48, ALogP 5.04, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(F)cc4)ncc3c2)ccn1
InChIKey: KUWGNPALVIAANV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminus His6-tagged Braf V600E mutant expressed in insect Sf9 cells assessed as Mek phosphorylation after 2 hrs by ELISA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 389.39, ALogP 4.06, HBA 6, HBD 2, PSA 89.03, QED 0.54
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Br)cc4)ncc3c2)ccn1
InChIKey: MJMXYZOOHICOHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminus His6-tagged Braf V600E mutant expressed in insect Sf9 cells assessed as Mek phosphorylation after 2 hrs by ELISA
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 450.3, ALogP 4.68, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(C(F)(F)F)cc4)ncc3c2)ccn1
InChIKey: TVMDXCWYKITPSK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminus His6-tagged Braf V600E mutant expressed in insect Sf9 cells assessed as Mek phosphorylation after 2 hrs by ELISA
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 439.4, ALogP 4.94, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(C(C)C)cc4)ncc3c2)ccn1
InChIKey: CPKLHRAJPKHTPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminus His6-tagged Braf V600E mutant expressed in insect Sf9 cells assessed as Mek phosphorylation after 2 hrs by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 413.48, ALogP 5.04, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(OC)cc4)ncc3c2)ccn1
InChIKey: ASWKLFMEBXMNBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminus His6-tagged Braf V600E mutant expressed in insect Sf9 cells assessed as Mek phosphorylation after 2 hrs by ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 401.43, ALogP 3.93, HBA 7, HBD 2, PSA 98.26, QED 0.51
Compound (SMILES): CN1C/C=C/CCOc2cc(F)cc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: MDPQZSCXKLJMQD-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.46, ALogP 4.8, HBA 5, HBD 1, PSA 50.28, QED 0.56
Compound (SMILES): COc1ccc2cc1OCC/C=C/CN(C)Cc1cccc(c1)Nc1nccc-2n1
InChIKey: LMHRITSLHYFYAE-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 402.5, ALogP 4.67, HBA 6, HBD 1, PSA 59.51, QED 0.6
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n([C@H]4CC[C@@H](C(N)=O)CC4)c3n2)cc1
InChIKey: NZNGPQXBCNZDCZ-WOVMCDHWSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of full length Hexa-His-tagged JNK2 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 475.53, ALogP 4.68, HBA 8, HBD 3, PSA 119.98, QED 0.35
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(Cc3ccc(Cl)cc3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: XXDAGAVXKJFFJW-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in COS-1 cells co-expressing with Gal4 by transactivation assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 539.34, ALogP 6.08, HBA 5, HBD 1, PSA 73.46, QED 0.31
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(C(=O)c3ccc(Cl)cc3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: QADHKMUZJTZANQ-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in COS-1 cells co-expressing with Gal4 by transactivation assay
Measurement: EC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 553.32, ALogP 5.72, HBA 6, HBD 1, PSA 90.53, QED 0.33
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(-c3ccc(C(C)(C)C)cc3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: OKAPTEQUUMALED-MRXNPFEDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in COS-1 cells co-expressing with Gal4 by transactivation assay
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 546.97, ALogP 6.66, HBA 5, HBD 1, PSA 73.46, QED 0.29
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(-c3nc4ccc(Cl)cc4s3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: ZCKJTXYTXCEUGV-GFCCVEGCSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 582.39, ALogP 6.63, HBA 7, HBD 1, PSA 86.35, QED 0.24
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(-c3noc4cc(Cl)ccc34)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: CFNFKPVONGQJGI-GFCCVEGCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in COS-1 cells co-expressing with Gal4 by transactivation assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 566.32, ALogP 6.16, HBA 7, HBD 1, PSA 99.49, QED 0.26
Compound (SMILES): Cc1cccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)noc12
InChIKey: VKANZBPILNBWTC-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in COS-1 cells co-expressing with Gal4 by transactivation assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 545.9, ALogP 5.81, HBA 7, HBD 1, PSA 99.49, QED 0.29
Compound (SMILES): Cc1ccc2onc(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)c2c1
InChIKey: FCNCSHGVFAKITJ-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in COS-1 cells co-expressing with Gal4 by transactivation assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 545.9, ALogP 5.81, HBA 7, HBD 1, PSA 99.49, QED 0.29
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)c1ccccc1Oc1ccccc1)C(=O)O
InChIKey: DAUMTLVRTBXRDU-NGKXTOPJSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human isoprenylcysteine carboxyl methyltransferase expressed in Saccharomyces cerevisiae membranes using AFC as substrate in presence of 14C-SAM incubated for 30 min by scintillation counting method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 521.72, ALogP 7.81, HBA 4, HBD 2, PSA 75.63, QED 0.18
Compound (SMILES): COc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIKey: SEUZSQYTZXUHCP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human ALCL SUP-M2 cells after 2 to 3 hrs by sandwich ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 424.94, ALogP 4.38, HBA 7, HBD 2, PSA 65.55, QED 0.61
Compound (SMILES): COc1ccc2cc1Nc1nc(ncc1Cl)Nc1ccc(N3CCN(C)CC3)c(c1)CC2
InChIKey: JFIOXJDLOAVMBY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human ALCL SUP-M2 cells after 2 to 3 hrs by sandwich ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 450.97, ALogP 4.48, HBA 7, HBD 2, PSA 65.55, QED 0.6
Compound (SMILES): O=C(c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1)N1CCOCC1
InChIKey: HFWSSTSNALJTOM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radiolabeled FK33-824 from mu opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 510.66, ALogP 5.26, HBA 6, HBD 0, PSA 58.56, QED 0.37
Compound (SMILES): CN1CCN(C(=O)c2ccc(C(=C3CCN(Cc4cscn4)CC3)c3cccc4cccnc34)cc2)CC1
InChIKey: WZEKVKYZWVQTGZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radiolabeled FK33-824 from mu opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 523.71, ALogP 5.18, HBA 6, HBD 0, PSA 52.57, QED 0.36
Compound (SMILES): O=C(c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1)N1CCC(O)CC1
InChIKey: BXROQSXLYZDORH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radiolabeled FK33-824 from mu opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 524.69, ALogP 5.39, HBA 6, HBD 1, PSA 69.56, QED 0.38
Compound (SMILES): CN(CCO)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1
InChIKey: ZJKUETLEJYCOBO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radiolabeled FK33-824 from mu opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 498.65, ALogP 4.85, HBA 6, HBD 1, PSA 69.56, QED 0.39
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccccn2)cc1
InChIKey: BQLCODXUHBHTCW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radiolabeled FK33-824 from mu opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.48, ALogP 3.75, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2ccccn2)cc1
InChIKey: MLCSQCQQXKVRFQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radiolabeled FK33-824 from mu opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 > 8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 446.62, ALogP 5.12, HBA 5, HBD 0, PSA 49.33, QED 0.51
Compound (SMILES): CN(C)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2ccccn2)cc1
InChIKey: ARTNWBGMVYZVIZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radiolabeled FK33-824 from mu opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 418.57, ALogP 4.34, HBA 5, HBD 0, PSA 49.33, QED 0.62
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(Br)cc2)S1
InChIKey: WOJYBXTWFNRUTA-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate by fluorimetry
Measurement: IC50 = 43460 nM (pChEMBL 4.360000133514404)
Descriptors: MW 284.13, ALogP 2.77, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): CCOC1CC(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1
InChIKey: PIPVNMOXKPPQBP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate by fluorimetry
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 311.34, ALogP 3.57, HBA 5, HBD 0, PSA 67.97, QED 0.63
Compound (SMILES): N[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cccc4F)n(C4CCCC4)c3n2)CC1
InChIKey: JSDUDTFXRSCOHV-HDJSIYSDSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of full length Hexa-His-tagged JNK2 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 427.5, ALogP 4.65, HBA 7, HBD 3, PSA 93.68, QED 0.55
Compound (SMILES): N[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CCCC4)c3n2)CC1
InChIKey: MLIRIWBFADTRLZ-HDJSIYSDSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of full length Hexa-His-tagged JNK2 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 445.49, ALogP 4.78, HBA 7, HBD 3, PSA 93.68, QED 0.52
Compound (SMILES): O=C(Nc1c(F)c(F)c(-c2ccccc2)c(F)c1F)c1nonc1O
InChIKey: AMBZERWHSFYQLK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as substrate preincubated for 5 mins followed by substrate addition measured for 5 mins by DCIP oxidation based CoQ10 enzyme coupled assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 353.23, ALogP 3.25, HBA 5, HBD 2, PSA 88.25, QED 0.56
Compound (SMILES): O=C(CCCCN1[C@@H]2CC[C@H]1CC(O)(c1ccc(Cl)cc1)C2)c1nc2ccccc2s1
InChIKey: SGGMEYGWAJEGIP-WPUZRXDDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from dopamine D3 receptor expressed in human MES-23.5
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 455.02, ALogP 5.82, HBA 5, HBD 1, PSA 53.43, QED 0.36
Compound (SMILES): OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2CCCCc1nc2ccccc2s1
InChIKey: SJEXSMOVRPPLBZ-VXMMSVGHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at 5-HT2A receptor by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.01, ALogP 5.79, HBA 4, HBD 1, PSA 36.36, QED 0.51
Compound (SMILES): COc1ccc(C2=NNC(=O)CC2C)c2nc(C(F)(F)F)nn12
InChIKey: QBELYPNPJPBHAU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 327.27, ALogP 1.62, HBA 6, HBD 1, PSA 80.88, QED 0.91
Compound (SMILES): COc1ccc(C2=NNC(=O)CC2C)n2cc(C(F)(F)F)nc12
InChIKey: VHLHTLHAKRYYNU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 326.28, ALogP 2.22, HBA 5, HBD 1, PSA 67.99, QED 0.92
Compound (SMILES): COc1ccc(C2=NNC(=O)CC2C)c2oc(C(F)(F)F)nc12
InChIKey: ATTIULZEDASFAB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 327.26, ALogP 2.72, HBA 5, HBD 1, PSA 76.72, QED 0.92
Compound (SMILES): Cc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: KRRJLVWNHARYEP-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in COS-1 cells co-expressing with Gal4 by transactivation assay
Measurement: EC50 = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 545.9, ALogP 5.81, HBA 7, HBD 1, PSA 99.49, QED 0.29
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(-c3noc4ccc(Cl)cc34)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: OXZWLJPDBCZRPK-GFCCVEGCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in COS-1 cells co-expressing with Gal4 by transactivation assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 566.32, ALogP 6.16, HBA 7, HBD 1, PSA 99.49, QED 0.26
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: RWBHUSIDRJJGGU-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in COS-1 cells co-expressing with Gal4 by transactivation assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 561.9, ALogP 5.51, HBA 8, HBD 1, PSA 108.72, QED 0.28
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(OC(F)(F)F)ccc43)noc2c1
InChIKey: CHRXCASVPUATAE-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in COS-1 cells co-expressing with Gal4 by transactivation assay
Measurement: EC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 577.9, ALogP 5.39, HBA 9, HBD 1, PSA 117.95, QED 0.26
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4ccc(C(F)(F)F)cc43)noc2c1
InChIKey: CRDQKIJLEBIBBV-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in COS-1 cells co-expressing with Gal4 by transactivation assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 561.9, ALogP 5.51, HBA 8, HBD 1, PSA 108.72, QED 0.28
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4ccc(OC(F)(F)F)cc43)noc2c1
InChIKey: OZWBJAYVUJIHRW-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in COS-1 cells co-expressing with Gal4 by transactivation assay
Measurement: EC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 577.9, ALogP 5.39, HBA 9, HBD 1, PSA 117.95, QED 0.26
Compound (SMILES): O=c1[nH]c2c(O)ccc(CCNCCc3ccc(CNCCc4c(Cl)cccc4Cl)cc3)c2s1
InChIKey: VXWRTVFVCMMICW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 516.49, ALogP 5.31, HBA 5, HBD 4, PSA 77.15, QED 0.2
Compound (SMILES): O=c1[nH]c2c(O)ccc(CCNCCc3ccc(CNCCc4ccccc4F)cc3)c2s1
InChIKey: NTCRLPYMXZTMKU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 465.59, ALogP 4.14, HBA 5, HBD 4, PSA 77.15, QED 0.25
Compound (SMILES): O=c1[nH]c2c(O)ccc(CCNCCc3ccc(CNCCc4ccccn4)cc3)c2s1
InChIKey: SPPGZGCXRFURAM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 448.59, ALogP 3.4, HBA 6, HBD 4, PSA 90.04, QED 0.26
Compound (SMILES): O=c1[nH]c2c(O)ccc(CCNCCc3ccc(CN4CC[C@@H](Oc5ccc(Cl)cc5)C4)cc3)c2s1
InChIKey: YGFPXLTUYOSIJW-XMMPIXPASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 524.09, ALogP 4.98, HBA 6, HBD 3, PSA 77.59, QED 0.26
Compound (SMILES): O=c1[nH]c2c(O)ccc(CCNCCc3cccc(CN[C@H]4C[C@@H]4c4ccccc4)c3)c2s1
InChIKey: CZNIURYYGSEJSM-PKTZIBPZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 459.62, ALogP 4.32, HBA 5, HBD 4, PSA 77.15, QED 0.27
Compound (SMILES): CCN(Cc1ccncc1)Cc1cccc(-c2ccc(CCNCCc3ccc(O)c4[nH]c(=O)sc34)cc2)c1
InChIKey: LVCVCTIAAMQWIR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 538.72, ALogP 5.75, HBA 6, HBD 3, PSA 81.25, QED 0.18
Compound (SMILES): Cc1cc(C#Cc2cn(-c3ccc(F)cc3)c(C)n2)ccn1
InChIKey: SAXJBNCVBXKLBA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incubated for 30 mins prior to L-AP4 induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 291.33, ALogP 3.42, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CC2COC(c3ccccc3)(c3ccccc3)O2)CC1.O=C(O)C(=O)O
InChIKey: RSSNMZIACDGNCO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 430.55, ALogP 4.13, HBA 5, HBD 0, PSA 34.17, QED 0.59
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNCC2CCC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: NAPWALZTNSJDEL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 373.5, ALogP 4.78, HBA 3, HBD 1, PSA 30.49, QED 0.58
Compound (SMILES): COc1ccccc1OCCNCC1CCC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: KLARVYJBBKSBKO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.52, ALogP 4.79, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CC2CCC(c3ccccc3)(c3ccccc3)O2)CC1.O=C(O)C(=O)O
InChIKey: DHKGWHVLDBGHID-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 428.58, ALogP 4.94, HBA 4, HBD 0, PSA 24.94, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.O=C1C(CNCCOc2ccccc2)CCC1(c1ccccc1)c1ccccc1
InChIKey: CFZKQWGVQRAOPG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 385.51, ALogP 4.62, HBA 3, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): COc1ccccc1OCCNCC1CCC(c2ccccc2)(c2ccccc2)C1=O.O=C(O)C(=O)O
InChIKey: FBIXRCIDRBFTIL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 415.53, ALogP 4.63, HBA 4, HBD 1, PSA 47.56, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CC2CCC(c3ccccc3)(c3ccccc3)C2=O)CC1.O=C(O)C(=O)O
InChIKey: APRDDCAAWFCTQQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 440.59, ALogP 4.78, HBA 4, HBD 0, PSA 32.78, QED 0.55
Compound (SMILES): O=C(O)C(=O)O.O[C@@H]1[C@H](CNCCOc2ccccc2)CCC1(c1ccccc1)c1ccccc1
InChIKey: VYYYSJHLVDYGHH-XSHMPXIGSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 387.52, ALogP 4.41, HBA 3, HBD 2, PSA 41.49, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.O[C@@H]1[C@@H](CNCCOc2ccccc2)CCC1(c1ccccc1)c1ccccc1
InChIKey: VYYYSJHLVDYGHH-UPWLLONGSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 387.52, ALogP 4.41, HBA 3, HBD 2, PSA 41.49, QED 0.56
Compound (SMILES): COc1ccccc1OCCNC[C@H]1CCC(c2ccccc2)(c2ccccc2)[C@@H]1O.O=C(O)C(=O)O
InChIKey: HWGQQBMGHLWCIW-JEHHVLJISA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 417.55, ALogP 4.42, HBA 4, HBD 2, PSA 50.72, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CCC(c3ccccc3)(c3ccccc3)[C@H]2O)CC1.O=C(O)C(=O)O
InChIKey: PZKOLFCLELHKMC-OIVRKFCVSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 442.6, ALogP 4.57, HBA 4, HBD 1, PSA 35.94, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CCC(c3ccccc3)(c3ccccc3)[C@@H]2O)CC1.O=C(O)C(=O)O
InChIKey: PZKOLFCLELHKMC-UIWKITTESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 442.6, ALogP 4.57, HBA 4, HBD 1, PSA 35.94, QED 0.61
Compound (SMILES): CNC(=O)c1ccc2cc1Nc1nc(ncc1Cl)Nc1ccc(N3CCN(C)CC3)c(c1)CC2
InChIKey: PQJZDFQHGGDZCE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human ALCL SUP-M2 cells after 2 to 3 hrs by sandwich ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 478, ALogP 3.83, HBA 7, HBD 3, PSA 85.42, QED 0.52
Compound (SMILES): CC(C)S(=O)(=O)c1ccc2cc1Nc1nc(ncc1Cl)Nc1ccc(N3CCN(C)CC3)c(c1)CC2
InChIKey: CALYEAJTMOGFMG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human ALCL SUP-M2 cells after 2 to 3 hrs by sandwich ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 527.09, ALogP 4.65, HBA 8, HBD 2, PSA 90.46, QED 0.51
Compound (SMILES): CN1CCN(c2ccc3cc2CCc2ccc(N(C)S(C)(=O)=O)c(c2)Nc2nc(ncc2Cl)N3)CC1
InChIKey: VPIYVBWLZFYYNW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human ALCL SUP-M2 cells after 2 to 3 hrs by sandwich ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 528.08, ALogP 3.86, HBA 8, HBD 2, PSA 93.7, QED 0.53
Compound (SMILES): COc1cc(N2CCN(C)CC2)c2cc1Nc1ncc(Cl)c(n1)Nc1cccc(c1)CC2
InChIKey: PVXFLFNVDPFZIO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human ALCL SUP-M2 cells after 2 to 3 hrs by sandwich ELISA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 450.97, ALogP 4.48, HBA 7, HBD 2, PSA 65.55, QED 0.6
Compound (SMILES): COc1cc(N2CCN(C)CC2)c2cc1Nc1ncc(Cl)c(n1)Nc1cc(ccc1S(=O)(=O)C(C)C)CC2
InChIKey: KABKBCZNMKYISM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human ALCL SUP-M2 cells after 2 to 3 hrs by sandwich ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 557.12, ALogP 4.66, HBA 9, HBD 2, PSA 99.69, QED 0.48
Compound (SMILES): COc1cc(N2CCN(C)CC2)c2cc1Nc1ncc(Cl)c(n1)Nc1cc(ccc1N(C)S(C)(=O)=O)CC2
InChIKey: UMZYPCNQAPVNGF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human ALCL SUP-M2 cells after 2 to 3 hrs by sandwich ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 558.11, ALogP 3.87, HBA 9, HBD 2, PSA 102.93, QED 0.49
Compound (SMILES): CN(C)c1ccc(/C=C2\Oc3ccccc3C2=O)cc1
InChIKey: BDLCKVSBCPDQJX-WJDWOHSUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate by fluorimetry
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 265.31, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O
InChIKey: RXNRDMZVQDXENM-GDNBJRDFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate by fluorimetry
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 236.27, ALogP 3.61, HBA 2, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): CN(C)c1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1
InChIKey: XWVDODMZYGXNEU-SXGWCWSVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate by fluorimetry
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 281.31, ALogP 3.07, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): N[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)CC1
InChIKey: MKUCYQPSROSPGD-SHTZXODSSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of full length Hexa-His-tagged JNK2 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 427.5, ALogP 4.65, HBA 7, HBD 3, PSA 93.68, QED 0.55
Compound (SMILES): CN(C)c1nc(N/N=C/c2cc(Br)c(O)c(Br)c2O)nc(Nc2ccc(F)cc2)n1
InChIKey: IMPPWUONJDONQO-GZIVZEMBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant expressed using baculovirus expression system by ELISA
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 541.18, ALogP 4.2, HBA 9, HBD 4, PSA 118.79, QED 0.27
Compound (SMILES): O=C(CSc1nc(O)nc(-c2ccc(Cl)cc2)n1)Nc1ccc(Cl)cc1
InChIKey: RJZQDZAKEFJGGI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant expressed using baculovirus expression system by ELISA
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 407.28, ALogP 4.28, HBA 6, HBD 2, PSA 88, QED 0.61
Compound (SMILES): CNc1nc(N/N=C\c2ccc(OC)cc2)nc(Nc2ccccc2)n1
InChIKey: RCJGVUUQTITKOR-NDENLUEZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant expressed using baculovirus expression system by ELISA
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 349.4, ALogP 3.11, HBA 8, HBD 3, PSA 96.35, QED 0.45
Compound (SMILES): COc1nc(NCCN2CCOCC2)nc(Nc2ccc(Cl)cc2)n1
InChIKey: YYRNXDSTFVGKPK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant expressed using baculovirus expression system by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 364.84, ALogP 2.02, HBA 8, HBD 2, PSA 84.43, QED 0.77
Compound (SMILES): CNc1nc(N/N=C/c2ccc(O)cc2)nc(Nc2ccccc2)n1
InChIKey: ZCHSNXKHAWFETC-YBFXNURJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant expressed using baculovirus expression system by ELISA
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 335.37, ALogP 2.81, HBA 8, HBD 4, PSA 107.35, QED 0.41
Compound (SMILES): O=C(Nc1c(F)c(F)c(-c2cccc(OC(F)(F)F)c2)c(F)c1F)c1nonc1O
InChIKey: CGEIKBLLWKMFGW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as substrate preincubated for 5 mins followed by substrate addition measured for 5 mins by DCIP oxidation based CoQ10 enzyme coupled assay
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 437.23, ALogP 4.15, HBA 6, HBD 2, PSA 97.48, QED 0.47
Compound (SMILES): O=c1oc2ccccc2c2c1[nH]c1ccccc12
InChIKey: VZKJSWBBUBMZKX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate and [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 235.24, ALogP 3.43, HBA 2, HBD 1, PSA 46, QED 0.47
Compound (SMILES): COc1cccc2oc(=O)c3[nH]c4ccccc4c3c12
InChIKey: NTUBDWVUETWCOK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate and [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.27, ALogP 3.44, HBA 3, HBD 1, PSA 55.23, QED 0.54
Compound (SMILES): O=c1oc2ccccc2c2c1[nH]c1cccc(-c3ccc(O)cc3)c12
InChIKey: FODJLTYSBLBSAN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate and [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 327.34, ALogP 4.8, HBA 3, HBD 2, PSA 66.23, QED 0.43
Compound (SMILES): O=c1oc2cc(O)ccc2c2c1[nH]c1ccccc12
InChIKey: PQILTUGKKMWZPN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate and [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 251.24, ALogP 3.13, HBA 3, HBD 2, PSA 66.23, QED 0.47
Compound (SMILES): O=c1oc2cc(O)ccc2c2c1[nH]c1ccc(O)cc12
InChIKey: AJTBUWMKUOLMNM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate and [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 267.24, ALogP 2.84, HBA 4, HBD 3, PSA 86.46, QED 0.43
Compound (SMILES): O=c1oc2cc(O)ccc2c2c1[nH]c1cc(O)ccc12
InChIKey: QGQOSIXMJUZHNK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate and [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 267.24, ALogP 2.84, HBA 4, HBD 3, PSA 86.46, QED 0.43
Compound (SMILES): COc1ccc(C2=NNC(=O)CC2C)c2nc(C(F)(F)F)oc12
InChIKey: XIHOEZMXTDWCMA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 327.26, ALogP 2.72, HBA 5, HBD 1, PSA 76.72, QED 0.92
Compound (SMILES): COc1ccc(C2=NNC(=O)CC2C)c2sc(C(F)(F)F)nc12
InChIKey: WOSDCGAPSWTPAL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 343.33, ALogP 3.18, HBA 5, HBD 1, PSA 63.58, QED 0.91
Compound (SMILES): COc1ccc(C2=NNC(=O)CC2C)c2cc(C(F)(F)F)sc12
InChIKey: SZBZFVTWALNUPE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 342.34, ALogP 3.79, HBA 4, HBD 1, PSA 50.69, QED 0.9
Compound (SMILES): COc1ccc(C2=NNC(=O)CC2C)c2ccc(C(F)(F)F)nc12
InChIKey: IJNANZQPCFHFNI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 337.3, ALogP 3.12, HBA 4, HBD 1, PSA 63.58, QED 0.92
Compound (SMILES): COc1ccc(C2=NNC(=O)CC2C)c2[nH]c(C(F)(F)F)nc12
InChIKey: LEPWMRXBYJXALY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 326.28, ALogP 2.45, HBA 4, HBD 2, PSA 79.37, QED 0.89
Compound (SMILES): COc1ccc(C2=NNC(=O)CC2C)c2cc(C(F)(F)F)oc12
InChIKey: FASGRPYRXWJQNZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 326.27, ALogP 3.32, HBA 4, HBD 1, PSA 63.83, QED 0.92
Compound (SMILES): CCc1cc2c(C3=NNC(=O)CC3C)ccc(OC)n2c1
InChIKey: KZEQZANCHVGFLX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 285.35, ALogP 2.37, HBA 4, HBD 1, PSA 55.1, QED 0.94
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: RWBHUSIDRJJGGU-ZDUSSCGKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in COS-1 cells co-expressing with Gal4 by transactivation assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 561.9, ALogP 5.51, HBA 8, HBD 1, PSA 108.72, QED 0.28