lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccn[nH]1
InChIKey: POXUUHTUGLWMIK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 411.43, ALogP 4.62, HBA 4, HBD 2, PSA 78.87, QED 0.49
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cccnc1
InChIKey: SDBCLPYRXJSZPH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 422.46, ALogP 5.29, HBA 4, HBD 1, PSA 63.08, QED 0.46
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccncc1
InChIKey: BHRLXPIPFRKKDA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 422.46, ALogP 5.29, HBA 4, HBD 1, PSA 63.08, QED 0.46
Compound (SMILES): CNC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIKey: LVAOEBJMYZUGDP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 522.41, ALogP 2.95, HBA 5, HBD 2, PSA 89.92, QED 0.54
Compound (SMILES): O=C(O)Cc1sc(Cc2ccccc2-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: XSEQEOCIQGGXMC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 419.93, ALogP 6.35, HBA 3, HBD 1, PSA 50.19, QED 0.4
Compound (SMILES): N#Cc1ccc(-c2ccccc2Cc2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1
InChIKey: WCTIFYXNSJWYEP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 428.49, ALogP 5.71, HBA 4, HBD 1, PSA 73.98, QED 0.43
Compound (SMILES): N#Cc1cccc(-c2ccccc2Cc2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)c1
InChIKey: SYRMYDRBDXUBHO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 428.49, ALogP 5.71, HBA 4, HBD 1, PSA 73.98, QED 0.43
Compound (SMILES): COc1ccc(-c2ccccc2Cc2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1
InChIKey: INCUMSMAXDFYHJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 433.5, ALogP 5.84, HBA 4, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1C
InChIKey: ZHYPMHNQQRIWRP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by homogenous luciferase assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 431.54, ALogP 4.25, HBA 4, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1Cl
InChIKey: VYLVEERKOLDJOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 451.95, ALogP 4.59, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(N(CCCl)CCCl)cc1
InChIKey: IEYXXRSUGCKRPU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 12870 nM (pChEMBL 4.889999866485596)
Descriptors: MW 371.7, ALogP 4.88, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1Br)c1ccc(N(CCCl)CCCl)cc1
InChIKey: CQQNFOOXUBFINM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 416.15, ALogP 4.99, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(N(CCCl)CCCl)cc1
InChIKey: NZRMGYDVIOWIFT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 355.24, ALogP 4.36, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(N(CCCl)CCCl)cc1
InChIKey: RUZLWGNXOCCORA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 371.7, ALogP 4.88, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc(N(CCCl)CCCl)cc1
InChIKey: BLKHBMPRDHTKGF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 416.15, ALogP 4.99, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(N(CCCl)CCCl)cc1
InChIKey: PWZYWYPWXWMXFF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 27190 nM (pChEMBL 4.570000171661377)
Descriptors: MW 382.25, ALogP 4.13, HBA 4, HBD 1, PSA 75.48, QED 0.42
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIKey: QDLHWWNUZMPENW-OSPHWJPCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 508.28, ALogP 7.57, HBA 2, HBD 1, PSA 32.34, QED 0.39
Compound (SMILES): CC(C)CNS(=O)(=O)[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIKey: QLBXZSFNHXEXCN-NQIIRXRSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 475.87, ALogP 5.93, HBA 3, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): O=S(=O)(NC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)C1CC1
InChIKey: IPPURWIAVHOVPQ-QKKBWIMNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.85, ALogP 5.69, HBA 3, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: KUHWEXZKYYSHFA-PFSMGOMWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human full length PPARalpha expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 460.55, ALogP 3.9, HBA 7, HBD 1, PSA 114.62, QED 0.28
Compound (SMILES): CCCCc1cccc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)c1
InChIKey: SARCXQPFDLCCLT-LMVJEOCVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human full length PPARalpha expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 438.57, ALogP 5.84, HBA 5, HBD 1, PSA 80.48, QED 0.22
Compound (SMILES): C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1cccc(-c2ccccc2)c1
InChIKey: JEYYIEGZMBGNNH-DNLCAZFRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human full length PPARalpha expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.56, ALogP 6.16, HBA 5, HBD 1, PSA 80.48, QED 0.19
Compound (SMILES): C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc2ccccc2c1
InChIKey: KFCRZRAUCOEGLD-FZEFFVDLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human full length PPARalpha expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 432.52, ALogP 5.65, HBA 5, HBD 1, PSA 80.48, QED 0.23
Compound (SMILES): O=C(NCCc1cc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
InChIKey: YYPITAAWUASTAE-OPWSDZRHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 478.61, ALogP 3.08, HBA 5, HBD 3, PSA 89.87, QED 0.44
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3ccccc3)cnc2N)cc1
InChIKey: OYZTXQHRCNTBHC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 289.34, ALogP 3.1, HBA 3, HBD 2, PSA 82, QED 0.78
Compound (SMILES): COc1cc(-c2cnc(N)c(-c3ccc(O)cc3)c2)cc(OC)c1OC
InChIKey: BZRTYUHZFBKUNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 352.39, ALogP 3.73, HBA 6, HBD 2, PSA 86.83, QED 0.73
Compound (SMILES): O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC2(CCCN2)CC1
InChIKey: HATHVQLHSBBXIA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 477.37, ALogP 4.02, HBA 4, HBD 2, PSA 69.61, QED 0.6
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccnc(F)c1
InChIKey: KUCCLNUULUDKNX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 440.45, ALogP 5.43, HBA 4, HBD 1, PSA 63.08, QED 0.41
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccnc(Cl)c1
InChIKey: CBJSXICHQNIXDE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 456.9, ALogP 5.94, HBA 4, HBD 1, PSA 63.08, QED 0.36
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cc(F)nc(F)c1
InChIKey: KZXJZDPMJGQOPX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 458.44, ALogP 5.57, HBA 4, HBD 1, PSA 63.08, QED 0.3
Compound (SMILES): Cc1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)ccn1
InChIKey: NTDPZJOYVSBVPB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 436.48, ALogP 5.6, HBA 4, HBD 1, PSA 63.08, QED 0.43
Compound (SMILES): COc1cccc(-c2ccccc2Cc2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)c1
InChIKey: VPDVRTVLTIGUTA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 433.5, ALogP 5.84, HBA 4, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): COc1ccccc1-c1ccccc1Cc1nc(-c2ccc(F)cc2)c(CC(=O)O)s1
InChIKey: WVRKJDUKGPVBQD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 433.5, ALogP 5.84, HBA 4, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): O=C(O)Cc1sc(Cc2ccccc2-c2cccc(OC(F)(F)F)c2)nc1-c1ccc(F)cc1
InChIKey: GLTDPYBJGLZZJF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 487.47, ALogP 6.73, HBA 4, HBD 1, PSA 59.42, QED 0.29
Compound (SMILES): O=C(O)Cc1sc(Cc2ccccc2-c2ccc3c(c2)OCO3)nc1-c1ccc(F)cc1
InChIKey: ZKCOZROXSAQFQY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 447.49, ALogP 5.56, HBA 5, HBD 1, PSA 68.65, QED 0.42
Compound (SMILES): COC(=O)c1ccc(COc2ccc(C3Nc4ccccc4C(=O)N3C3CC3)cc2OC)cc1
InChIKey: VGZFCNIECRNQBH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.05% Tween-20
Measurement: IC50 = 89130 nM (pChEMBL 4.050000190734863)
Descriptors: MW 458.51, ALogP 4.79, HBA 6, HBD 1, PSA 77.1, QED 0.51
Compound (SMILES): COc1cc(/C=C/C(=O)OC(C(=O)N2CCCCC2)c2ccccc2)ccc1O
InChIKey: MWBFHIGEJITWJK-ACCUITESSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.05% Tween-20
Measurement: IC50 = 70790 nM (pChEMBL 4.150000095367432)
Descriptors: MW 395.46, ALogP 3.71, HBA 5, HBD 1, PSA 76.07, QED 0.6
Compound (SMILES): Cc1cc(C)nc(N/C=C(\C#N)C(=O)c2cccc(CSc3ccccc3)c2)n1
InChIKey: FTWQHCULAXXMTB-XSFVSMFZSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.05% Tween-20
Measurement: IC50 = 79430 nM (pChEMBL 4.099999904632568)
Descriptors: MW 400.51, ALogP 5.09, HBA 6, HBD 1, PSA 78.67, QED 0.26
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21
InChIKey: ZAXFYGBKZSQBIV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by fluorescence polarization format assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 570.66, ALogP 2.78, HBA 10, HBD 2, PSA 133.64, QED 0.36
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21
InChIKey: VPLAAHHOBJVHMP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by fluorescence polarization format assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 445.49, ALogP 2.78, HBA 9, HBD 2, PSA 122.98, QED 0.48
Compound (SMILES): C=CCn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21
InChIKey: CJYPAACHDZZHAQ-UHFFFAOYSA-N
Target: dTDP-4-dehydrorhamnose 3,5-epimerase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WH10
Assay: Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 416.51, ALogP 3.99, HBA 7, HBD 1, PSA 81.39, QED 0.25
Compound (SMILES): CCn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21
InChIKey: ZVNFFJMAVRCTRS-UHFFFAOYSA-N
Target: dTDP-4-dehydrorhamnose 3,5-epimerase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WH10
Assay: Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 404.5, ALogP 3.82, HBA 7, HBD 1, PSA 81.39, QED 0.34
Compound (SMILES): N#Cc1cccc(NC(=O)NCc2cccc(C(=O)NCCC3CCCNC3)c2)c1
InChIKey: CIUYISXIYCGRIU-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of Cdc42
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.5, ALogP 3, HBA 4, HBD 4, PSA 106.05, QED 0.57
Compound (SMILES): CCCN(CCC)C(=O)c1ccc(N(CCCl)CCCl)cc1
InChIKey: QFWVLMXFGQNABU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 39640 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.31, ALogP 4.23, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): CCCCN(CCCC)C(=O)c1ccc(N(CCCl)CCCl)cc1
InChIKey: HJTDMSVRZXFXDK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 44510 nM (pChEMBL 4.349999904632568)
Descriptors: MW 373.37, ALogP 5.01, HBA 2, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): CN(C(=O)c1ccc(N(CCCl)CCCl)cc1)c1ccccc1
InChIKey: DYNSRIYCGYNKBV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 22750 nM (pChEMBL 4.639999866485596)
Descriptors: MW 351.28, ALogP 4.25, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CCCCNC(=O)c1ccc(N(CCCl)CCCl)cc1
InChIKey: XUVJSTLMTULKRD-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 30060 nM (pChEMBL 4.519999980926514)
Descriptors: MW 317.26, ALogP 3.5, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(N(CCCl)CCCl)cc1
InChIKey: ILJUMURTXHBGOA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 317.26, ALogP 3.5, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CCCCCCCCCCCCNC(=O)c1ccc(N(CCCl)CCCl)cc1
InChIKey: NVXIKQZUYLCXPF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429.48, ALogP 6.62, HBA 2, HBD 1, PSA 32.34, QED 0.22
Compound (SMILES): CCCCCCCCS(=O)(=O)OC[C@H]1OC(O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: PHISKBROFWTRBO-DYPLGBCKSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibition of nSMase in rat brain microsomal homogenate by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 516.4, ALogP -0.27, HBA 10, HBD 6, PSA 226.58, QED 0.1
Compound (SMILES): CCCCCCS(=O)(=O)OC[C@H]1OC(O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: DEJWKFSFAMEEIQ-JWISSMICSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 488.34, ALogP -1.05, HBA 10, HBD 6, PSA 226.58, QED 0.11
Compound (SMILES): O=S(=O)(NC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)c1cccnc1
InChIKey: CKDWQTGNXHIMNQ-HJPURHCSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 510.87, ALogP 5.98, HBA 4, HBD 1, PSA 62.3, QED 0.44
Compound (SMILES): N#Cc1ccc(C(=O)NC[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)cc1
InChIKey: LXFIHJWTYGZELH-BVZFJXPGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 498.84, ALogP 6.91, HBA 3, HBD 1, PSA 56.13, QED 0.42
Compound (SMILES): C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc2c(c1)CCCC2
InChIKey: MTOASPZWVHPDGB-FZEFFVDLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human full length PPARalpha expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 436.55, ALogP 5.37, HBA 5, HBD 1, PSA 80.48, QED 0.28
Compound (SMILES): COc1ccc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)cc1OC
InChIKey: NRVBZUVHXBZFDN-BWDNKYJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human full length PPARalpha expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.51, ALogP 4.51, HBA 7, HBD 1, PSA 98.94, QED 0.26
Compound (SMILES): C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(C)c(C)c1
InChIKey: AHSPCWCKKHRZAG-WHVOXNPRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human full length PPARalpha expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.51, ALogP 5.11, HBA 5, HBD 1, PSA 80.48, QED 0.3
Compound (SMILES): COc1cc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)ccc1C
InChIKey: FZVUSQZMCWMVEM-LRHXISMSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human full length PPARalpha expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.51, ALogP 4.81, HBA 6, HBD 1, PSA 89.71, QED 0.28
Compound (SMILES): COc1cc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)ccc1O
InChIKey: GUBPYJJIGUBALI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 80.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 382.42, ALogP 3.74, HBA 7, HBD 2, PSA 96.06, QED 0.67
Compound (SMILES): Nc1nc(-c2ccc(Cl)cc2)c(CC(=O)O)s1
InChIKey: XCDLQBPCFGMSKB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.73, ALogP 2.67, HBA 4, HBD 2, PSA 76.21, QED 0.9
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)c(CC(=O)O)s1
InChIKey: GIVUYMFJTCCLPN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 267.74, ALogP 3.4, HBA 3, HBD 1, PSA 50.19, QED 0.93
Compound (SMILES): O=C(O)Cc1sc(-c2ccco2)nc1-c1ccc(Cl)cc1
InChIKey: PCYMUBITLAWHMG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 319.77, ALogP 4.35, HBA 4, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): COc1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)ccn1
InChIKey: CHWIEHIITYRMBU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 452.48, ALogP 5.3, HBA 5, HBD 1, PSA 72.31, QED 0.41
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccnc(O)c1
InChIKey: FLTNNZOHEGRXEZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 438.46, ALogP 5, HBA 5, HBD 2, PSA 83.31, QED 0.44
Compound (SMILES): Nc1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)ccn1
InChIKey: MTSATGKMSJVWEA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 437.47, ALogP 4.87, HBA 5, HBD 2, PSA 89.1, QED 0.45
Compound (SMILES): Nc1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)cc(F)n1
InChIKey: HINLKZQFOOWQSN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 455.46, ALogP 5.01, HBA 5, HBD 2, PSA 89.1, QED 0.4
Compound (SMILES): O=C(O)Cc1sc(Cc2ccccc2Oc2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: XABTYDRBGWHHBM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 435.93, ALogP 6.47, HBA 4, HBD 1, PSA 59.42, QED 0.36
Compound (SMILES): O=C(O)Cc1sc(Cc2ccc(Cl)cc2)nc1-c1ccc(Oc2ccccc2)cc1
InChIKey: FOBMKWHQGXMCSP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 435.93, ALogP 6.47, HBA 4, HBD 1, PSA 59.42, QED 0.36
Compound (SMILES): O=C(O)Cc1sc(Cc2ccc3ccccc3c2)nc1-c1ccc(Cl)cc1
InChIKey: AOTUDKKSXQEOBL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 393.9, ALogP 5.83, HBA 3, HBD 1, PSA 50.19, QED 0.46
Compound (SMILES): CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21
InChIKey: LXKCPGRADZOFQP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by fluorescence polarization format assay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 459.51, ALogP 3.34, HBA 9, HBD 2, PSA 122.98, QED 0.47
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3nnn(C4CC4)c3n2)cc1
InChIKey: YZAXUUNTFHQIHS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by fluorescence polarization format assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 457.5, ALogP 3.1, HBA 9, HBD 2, PSA 122.98, QED 0.47
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21
InChIKey: UOXOWFBZFQTLKZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by fluorescence polarization format assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 445.49, ALogP 2.78, HBA 9, HBD 2, PSA 122.98, QED 0.48
Compound (SMILES): CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21
InChIKey: KCNCCZCAVYLQAH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by fluorescence polarization format assay
Measurement: IC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 459.51, ALogP 3.34, HBA 9, HBD 2, PSA 122.98, QED 0.47
Compound (SMILES): N#Cc1ccc(NC(=O)NCc2cccc(C(=O)NCCC3CCCNC3)c2)cc1
InChIKey: DDXSWRNQMBOYNX-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of Cdc42
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.5, ALogP 3, HBA 4, HBD 4, PSA 106.05, QED 0.57
Compound (SMILES): O=C(NC1CCCC1)c1ccc(N(CCCl)CCCl)cc1
InChIKey: YNGWGAYBPCOHHO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 48350 nM (pChEMBL 4.320000171661377)
Descriptors: MW 329.27, ALogP 3.64, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(N(CCCl)CCCl)cc1
InChIKey: ZINSNBBECNZPOC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.34, ALogP 2.42, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(N(CCCl)CCCl)cc1
InChIKey: SMUJOARBULKATQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 25870 nM (pChEMBL 4.590000152587891)
Descriptors: MW 351.28, ALogP 3.9, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1ccc(N(CCCl)CCCl)cc1
InChIKey: PKAIPZNLOTUQKE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 387.31, ALogP 5.38, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): CS(=O)(=O)[O-].CS(=O)(=O)[O-].O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
InChIKey: SEONXEBTLQPLJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of paraoxon-inhibited human AChE assessed as dissociation constant incubated for 30 mins by Ellman's method
Measurement: Kd = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 288.31, ALogP 0.51, HBA 5, HBD 2, PSA 82.17, QED 0.35
Compound (SMILES): NCc1ccccn1.NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: JZZDMENWZGTRIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of hydratase-activity of human erythrocytes CA2 by CO2-hydration method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 378.24
Compound (SMILES): NCC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIKey: CAJNWUOKIPMYSB-DJJJIMSYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 383.75, ALogP 5.95, HBA 2, HBD 1, PSA 29.26, QED 0.71
Compound (SMILES): O=S(=O)(NCC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)C1CC1
InChIKey: HFBYNEWDVVKUEL-NYHFZMIOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 487.88, ALogP 6.08, HBA 3, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): N#Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)cc1
InChIKey: WFWBXXSAZDINNP-SIBVEZHUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 548.92, ALogP 6.84, HBA 4, HBD 1, PSA 73.2, QED 0.35
Compound (SMILES): O=S(=O)(NCC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)c1cccnc1
InChIKey: IUAHPWBBEWAHNB-XDHUDOTRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 524.9, ALogP 6.37, HBA 4, HBD 1, PSA 62.3, QED 0.39
Compound (SMILES): COc1cc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)ccc1F
InChIKey: AKHWDHRUVKJZKN-TUQRYJEVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human full length PPARalpha expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.48, ALogP 4.64, HBA 6, HBD 1, PSA 89.71, QED 0.28
Compound (SMILES): Cc1oc(-c2ccccc2)nc1COc1ccc(CO/N=C(\CCC(=O)O)c2ccccc2)cc1
InChIKey: ULVDFHLHKNJICZ-QCWLDUFUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transactivation expressed in human HePG2 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 470.53, ALogP 6.01, HBA 6, HBD 1, PSA 94.15, QED 0.21
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](n3cccn3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: TZFKCNHTXQSQLT-NYMACZPPSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 in presence of 90% human plasma
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 682.55, ALogP 3.53, HBA 9, HBD 3, PSA 187.38, QED 0.22
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](n3ncc4ccccc43)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: HJAWHIKGQTVOTF-HZXVKSMZSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 in presence of 90% human plasma
Measurement: IC50 = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 732.61, ALogP 4.68, HBA 9, HBD 3, PSA 187.38, QED 0.18
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](n3ncc4c3CCCC4)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: UHUMNACSISLLBS-HZXVKSMZSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 in presence of 90% human plasma
Measurement: IC50 = 4.75 nM (pChEMBL 8.319999694824219)
Descriptors: MW 736.64, ALogP 4.4, HBA 9, HBD 3, PSA 187.38, QED 0.21
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](n3cnc4ccccc43)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: IDUJCWSNHNVWRK-SLTKKEMYSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 in presence of 90% human plasma
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 732.61, ALogP 4.68, HBA 9, HBD 3, PSA 187.38, QED 0.18
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCCCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: ZIZMAANWJMCCKV-MHZHKKNFSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 in presence of 90% human plasma
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 713.64, ALogP 4.33, HBA 8, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCCCCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: BXUFJUMJIGONEH-CPESWEKQSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 in presence of 90% human plasma
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 727.67, ALogP 4.72, HBA 8, HBD 3, PSA 172.8, QED 0.27
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCOCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: VLSKTGIWTDJHAN-ICTDUYRTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 in presence of 90% human plasma
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 701.59, ALogP 2.79, HBA 9, HBD 3, PSA 182.03, QED 0.28
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCSCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: MUAVLVQNZMLEAP-ICTDUYRTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 in presence of 90% human plasma
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 717.66, ALogP 3.5, HBA 9, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): CC1CCCCN1C1CC(C(=O)NC(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)N(S(=O)(=O)c2cccc(C#N)c2)C1
InChIKey: RIGBAGKCAINEEX-UHFFFAOYSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 in presence of 90% human plasma
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 713.64, ALogP 4.33, HBA 8, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): CC1CCCN(C2CC(C(=O)NC(Cc3ccc(NC(=O)c4c(Cl)cncc4Cl)cc3)C(=O)O)N(S(=O)(=O)c3cccc(C#N)c3)C2)C1
InChIKey: BPJJOQAMMGQDDF-UHFFFAOYSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 in presence of 90% human plasma
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 713.64, ALogP 4.19, HBA 8, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): CC1CCN([C@@H]2C[C@@H](C(=O)N[C@@H](Cc3ccc(NC(=O)c4c(Cl)cncc4Cl)cc3)C(=O)O)N(S(=O)(=O)c3cccc(C#N)c3)C2)CC1
InChIKey: BOLRFCDFAQTBDV-MHZHKKNFSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 in presence of 90% human plasma
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 713.64, ALogP 4.19, HBA 8, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): CC1CC(C)CN(C2CC(C(=O)NC(Cc3ccc(NC(=O)c4c(Cl)cncc4Cl)cc3)C(=O)O)N(S(=O)(=O)c3cccc(C#N)c3)C2)C1
InChIKey: KSXOGEYJDPMNEE-UHFFFAOYSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 in presence of 90% human plasma
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 727.67, ALogP 4.43, HBA 8, HBD 3, PSA 172.8, QED 0.27
Compound (SMILES): CC1(C)CCCN([C@@H]2C[C@@H](C(=O)N[C@@H](Cc3ccc(NC(=O)c4c(Cl)cncc4Cl)cc3)C(=O)O)N(S(=O)(=O)c3cccc(C#N)c3)C2)C1
InChIKey: MOLSBIJQBRSJQZ-MHZHKKNFSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 in presence of 90% human plasma
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 727.67, ALogP 4.58, HBA 8, HBD 3, PSA 172.8, QED 0.27
Compound (SMILES): Nc1ncc(-c2ccncc2)nc1N1CCN(CCO)CC1
InChIKey: GPVRPYPRKCPLRG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.37, ALogP 0.24, HBA 7, HBD 2, PSA 91.4, QED 0.84
Compound (SMILES): CN1CCCN(c2nc(-c3ccncc3)cnc2N)CC1
InChIKey: PIMQFHNTBSHECK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.37, ALogP 1.26, HBA 6, HBD 1, PSA 71.17, QED 0.9
Compound (SMILES): Cc1cc(-c2cnc(N)c(N3CCCN(C)CC3)n2)ccn1
InChIKey: PJADDOGCISMPEU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.39, ALogP 1.57, HBA 6, HBD 1, PSA 71.17, QED 0.91
Compound (SMILES): O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: JIEKMACRVQTPRC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 329.81, ALogP 4.76, HBA 3, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): O=C(O)Cc1sc(Cc2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: UGXDTHXXFNUTAJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 343.84, ALogP 4.68, HBA 3, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): CCC(c1ccccc1)c1nc(-c2ccc(Cl)cc2)c(CC(=O)O)s1
InChIKey: HDVJQXALBFFODC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.89, ALogP 5.63, HBA 3, HBD 1, PSA 50.19, QED 0.61
Compound (SMILES): O=C(O)Cc1sc(C2(c3ccccc3)CCNCC2)nc1-c1ccc(Cl)cc1
InChIKey: SVOLDBJYHRIHMU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.94, ALogP 4.76, HBA 4, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): CC(=O)N1CCC(c2ccccc2)(c2nc(-c3ccc(Cl)cc3)c(CC(=O)O)s2)CC1
InChIKey: KCGZQDCIVWKSRJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 454.98, ALogP 5.02, HBA 4, HBD 1, PSA 70.5, QED 0.59
Compound (SMILES): CNc1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)ccn1
InChIKey: PJGJFJWOBRCMMD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 451.5, ALogP 5.33, HBA 5, HBD 2, PSA 75.11, QED 0.4
Compound (SMILES): CN(C)c1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)ccn1
InChIKey: HXGOZZCNWIRGDR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.53, ALogP 5.36, HBA 5, HBD 1, PSA 66.32, QED 0.4