lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2)c1C
InChIKey: YJTWMZAVLSDQNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor transfected in HEK cells
Measurement: Ki = 255.1 nM (pChEMBL 6.590000152587891)
Descriptors: MW 433.38, ALogP 5.98, HBA 4, HBD 1, PSA 51.85, QED 0.42
Compound (SMILES): CCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2c(C)ccc2C)c1C
InChIKey: UACMNCZEXUZPAD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor transfected in HEK cells
Measurement: Ki = 1953.3 nM (pChEMBL 5.710000038146973)
Descriptors: MW 405.33, ALogP 5.03, HBA 4, HBD 1, PSA 51.85, QED 0.65
Compound (SMILES): CCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2c(C)ccc2C)c1C
InChIKey: BIYITNDKXCVEFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor transfected in HEK cells
Measurement: Ki = 459.8 nM (pChEMBL 6.340000152587891)
Descriptors: MW 419.36, ALogP 5.42, HBA 4, HBD 1, PSA 51.85, QED 0.54
Compound (SMILES): CCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2c(C)ccc2C)c1C
InChIKey: CMHCZVLVBJHYLV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor transfected in HEK cells
Measurement: Ki = 495.3 nM (pChEMBL 6.300000190734863)
Descriptors: MW 433.38, ALogP 5.82, HBA 4, HBD 1, PSA 51.85, QED 0.48
Compound (SMILES): Cc1c(C(=O)NCCCCCO)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: RRKHFMZRDDPEFW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor transfected in HEK cells
Measurement: Ki = 3200.5 nM (pChEMBL 5.5)
Descriptors: MW 449.38, ALogP 4.79, HBA 5, HBD 2, PSA 72.08, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(OCCC(F)(F)F)c(C(=O)N2Cc3ccc(C4CCOCC4)cc3C2)c1
InChIKey: OKLLQEQVBOXGNV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 497.54, ALogP 4.47, HBA 5, HBD 0, PSA 72.91, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(OCc2ccccc2)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1
InChIKey: PKYPYFWOAAMLCH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 476.48, ALogP 4.24, HBA 5, HBD 0, PSA 76.57, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(OCCC(F)(F)F)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1
InChIKey: CBFIHQCACGMSHE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 482.4, ALogP 3.99, HBA 5, HBD 0, PSA 76.57, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2Cc3ccc(C4CCOCC4)cc3C2)c1
InChIKey: QMVMTEKLTFRTEL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 479.57, ALogP 4.95, HBA 4, HBD 0, PSA 63.68, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(F)c(F)c2)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1
InChIKey: HXKDSNZJKHAINQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 482.43, ALogP 4.61, HBA 4, HBD 0, PSA 67.34, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1
InChIKey: NVYIUOYOCQKBAB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 455.46, ALogP 2.5, HBA 6, HBD 0, PSA 79.81, QED 0.71
Compound (SMILES): C=C(F)c1sc(CNCCCNc2cc(=O)c3ccccc3[nH]2)c(C)c1Br
InChIKey: BGJMKHPWCFXMOW-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibition of Staphylococcus aureus MetRS L213W mutant
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 450.38, ALogP 5.19, HBA 4, HBD 3, PSA 56.92, QED 0.41
Compound (SMILES): CN(CC1CCCCN1C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: JYLAXWCUPMUZAQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 593.62, ALogP 6.18, HBA 7, HBD 1, PSA 60.42, QED 0.34
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(NCc3ccccn3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: HULIPYRTZHBHFC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 1342 nM (pChEMBL 5.869999885559082)
Descriptors: MW 559.52, ALogP 6.27, HBA 7, HBD 2, PSA 78.86, QED 0.27
Compound (SMILES): Cc1c(C(=O)NCCC(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: HAEKROWHXRTASV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor transfected in HEK cells
Measurement: Ki = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 419.36, ALogP 5.44, HBA 4, HBD 1, PSA 51.85, QED 0.6
Compound (SMILES): CCCCCCNC(=O)c1nn(-c2ccc(F)cc2F)c(-n2c(C)ccc2C)c1C
InChIKey: UXFOBTSZLFVGIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor transfected in HEK cells
Measurement: Ki = 487.3 nM (pChEMBL 6.309999942779541)
Descriptors: MW 414.5, ALogP 5.18, HBA 4, HBD 1, PSA 51.85, QED 0.52
Compound (SMILES): CCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2c(C)ccc2C)c1C
InChIKey: WHMLWXOXVBGRER-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor transfected in HEK cells
Measurement: Ki = 204.8 nM (pChEMBL 6.690000057220459)
Descriptors: MW 461.44, ALogP 6.6, HBA 4, HBD 1, PSA 51.85, QED 0.37
Compound (SMILES): CCCCCCCNC(=O)c1nn(-c2ccc(F)cc2F)c(-n2c(C)ccc2C)c1C
InChIKey: DUUXCCPQNNWALD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor transfected in HEK cells
Measurement: Ki = 365.5 nM (pChEMBL 6.440000057220459)
Descriptors: MW 428.53, ALogP 5.57, HBA 4, HBD 1, PSA 51.85, QED 0.45
Compound (SMILES): Cc1c(C(=O)NC(C)C)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: WGANSTLQKROOFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor transfected in HEK cells
Measurement: Ki = 1132.4 nM (pChEMBL 5.949999809265137)
Descriptors: MW 377.28, ALogP 4.42, HBA 4, HBD 1, PSA 51.85, QED 0.73
Compound (SMILES): Cc1c(C(=O)NC(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: UUNYGEIDPSTHSY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor transfected in HEK cells
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 391.3, ALogP 4.81, HBA 4, HBD 1, PSA 51.85, QED 0.7
Compound (SMILES): CCC(C)(C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2)c1C
InChIKey: GMORXCFKPPSPDS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor transfected in HEK cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 405.33, ALogP 5.2, HBA 4, HBD 1, PSA 51.85, QED 0.63
Compound (SMILES): CCCCCCC(C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2)c1C
InChIKey: DOQRGXMYBKLLBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor transfected in HEK cells
Measurement: Ki = 237.3 nM (pChEMBL 6.619999885559082)
Descriptors: MW 447.41, ALogP 6.37, HBA 4, HBD 1, PSA 51.85, QED 0.39
Compound (SMILES): Cc1c(C(=O)NC(C)C)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: VRVLDRRTPIDVKF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor transfected in HEK cells
Measurement: Ki = 1796.8 nM (pChEMBL 5.75)
Descriptors: MW 405.33, ALogP 5.03, HBA 4, HBD 1, PSA 51.85, QED 0.66
Compound (SMILES): Cc1c(C(=O)NC(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: GCFMMKUQCAWLIA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor transfected in HEK cells
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.36, ALogP 5.42, HBA 4, HBD 1, PSA 51.85, QED 0.62
Compound (SMILES): CCC(C)(C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2c(C)ccc2C)c1C
InChIKey: XQGJEFOMDMDKQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor transfected in HEK cells
Measurement: Ki = 121.5 nM (pChEMBL 6.920000076293945)
Descriptors: MW 433.38, ALogP 5.81, HBA 4, HBD 1, PSA 51.85, QED 0.55
Compound (SMILES): Cc1c(C(=O)NCCC(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: XCGNJCOSCDTVPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor transfected in HEK cells
Measurement: Ki = 133.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 447.41, ALogP 6.06, HBA 4, HBD 1, PSA 51.85, QED 0.52
Compound (SMILES): CCCCCCC(C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2c(C)ccc2C)c1C
InChIKey: DBYVWPJEBJQHIL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor transfected in HEK cells
Measurement: Ki = 135.5 nM (pChEMBL 6.869999885559082)
Descriptors: MW 475.46, ALogP 6.98, HBA 4, HBD 1, PSA 51.85, QED 0.34
Compound (SMILES): Cc1c(C(=O)NCCC(C)(C)C)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIKey: BDEOVMZDXDAANU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor transfected in HEK cells
Measurement: Ki = 163.4 nM (pChEMBL 6.789999961853027)
Descriptors: MW 414.5, ALogP 5.03, HBA 4, HBD 1, PSA 51.85, QED 0.64
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C2N[C@H](C(=O)O)CS2)cc1
InChIKey: QQGIACMPSDVFRS-KKFHFHRHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human platelets COX1 after 2 mins
Measurement: IC50 = 96220 nM (pChEMBL 4.019999980926514)
Descriptors: MW 365.46, ALogP 3.64, HBA 5, HBD 2, PSA 67.15, QED 0.74
Compound (SMILES): NC(=O)[C@@H]1CSC(c2cn(-c3ccccc3)nc2-c2ccccc2)N1
InChIKey: MQZMOJGPULPIFR-UCFFOFKASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human platelets COX1 after 2 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.45, ALogP 2.73, HBA 5, HBD 2, PSA 72.94, QED 0.76
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C2N[C@H](C(N)=O)CS2)cc1
InChIKey: OGIHLRJSKZUSKH-DIMJTDRSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human platelets COX1 after 2 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.47, ALogP 3.04, HBA 5, HBD 2, PSA 72.94, QED 0.75
Compound (SMILES): CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O[C@@H]2[C@@H](OC(=O)CCCCCCCCC)[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H]4OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O[C@@H]4O[C@H]3C)O[C@H]2C)O[C@H]1C
InChIKey: RWELBFDBNJXLOK-RQSNGXSLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX2-mediated PGE2 production after 2 mins by liquid scintillation counting
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 1305.69
Compound (SMILES): Nc1c2c(nc3c(-c4ncccn4)cccc13)CN(C1CCC1)C2=O
InChIKey: TWSTVDPXWQPIIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity to human alpha2beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 331.38, ALogP 2.78, HBA 5, HBD 1, PSA 85, QED 0.78
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3cncc(C(=O)N4CCC4)c3)cccc2c1N
InChIKey: ZRHJFOQMTHUEKL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity to human alpha2beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 390.45, ALogP 2.26, HBA 6, HBD 2, PSA 114.1, QED 0.69
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3ncccn3)cccc2c1N
InChIKey: LHKDIYKHGIOMPL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity to human alpha2beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 308.35, ALogP 1.81, HBA 6, HBD 2, PSA 106.68, QED 0.76
Compound (SMILES): Nc1c2c(nc3c(-c4cncnc4)cccc13)CN(C1CCC1)C2=O
InChIKey: PEEGZDFBOLCRFF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human alpha5beta3gamma2 GABA receptor in Sf9 membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 331.38, ALogP 2.78, HBA 5, HBD 1, PSA 85, QED 0.78
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: PPMUFCXCVKVCSV-VNNAKPRGSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HaCaT-ARE-luc cells after 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 468.72, ALogP 7.53, HBA 3, HBD 0, PSA 43.37, QED 0.29
Compound (SMILES): COC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: WBUCFEOIQMRVHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 404.51, ALogP 4.09, HBA 5, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)Nc5ccccc5F)c4)CC3)cccc2n1
InChIKey: GNTZXLNPMXATFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 483.59, ALogP 5.69, HBA 4, HBD 2, PSA 60.5, QED 0.37
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N)c4)CC3)cccc2n1
InChIKey: CXPIOUOGSWEOAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 346.48, ALogP 3.49, HBA 4, HBD 1, PSA 45.39, QED 0.73
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NS(C)(=O)=O)c4)CC3)cccc2n1
InChIKey: XKHJTHWUWGJDOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 424.57, ALogP 3.28, HBA 5, HBD 1, PSA 65.54, QED 0.66
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)Nc5cccc(F)c5)c4)CC3)cccc2n1
InChIKey: FQIVPUNKUNABAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 483.59, ALogP 5.69, HBA 4, HBD 2, PSA 60.5, QED 0.37
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)Nc5ccc(F)cc5)c4)CC3)cccc2n1
InChIKey: LMTQZFXYMFRKKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 483.59, ALogP 5.69, HBA 4, HBD 2, PSA 60.5, QED 0.37
Compound (SMILES): CCOC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: KJVMAQQFBLAGOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 418.54, ALogP 4.48, HBA 5, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): CC(=O)N(C)c1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: YUTQNVDHIPEDLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.54, ALogP 3.89, HBA 4, HBD 0, PSA 39.68, QED 0.65
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N5CCNC5=O)c4)CC3)cccc2n1
InChIKey: ANGUXJDGJCHGOG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibition of rat adrenergic alpha1A receptor
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 415.54, ALogP 3.44, HBA 4, HBD 1, PSA 51.71, QED 0.69
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N5CCCNC5=O)c4)CC3)cccc2n1
InChIKey: BCEHGFDIYZMEPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 429.57, ALogP 3.83, HBA 4, HBD 1, PSA 51.71, QED 0.67
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N5CCOC5=O)c4)CC3)cccc2n1
InChIKey: ZGKITGMYHCRUFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 416.53, ALogP 3.86, HBA 5, HBD 0, PSA 48.91, QED 0.63
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N5CCCOC5=O)c4)CC3)cccc2n1
InChIKey: DSVNWBCSOKKCGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 430.55, ALogP 4.25, HBA 5, HBD 0, PSA 48.91, QED 0.61
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N5C(=O)CCC5=O)c4)CC3)cccc2n1
InChIKey: LONJUKJJLPCGGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 428.54, ALogP 3.56, HBA 5, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(-n5cccn5)c4)CC3)cccc2n1
InChIKey: SIMNKURLSFAWDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 397.53, ALogP 4.09, HBA 5, HBD 0, PSA 37.19, QED 0.51
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: RHBGIYVTIXQCKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 452.62, ALogP 4.06, HBA 5, HBD 1, PSA 65.54, QED 0.56
Compound (SMILES): C=C1/C=C(\C)[C@H](CC)CC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(OC)=C/[C@@H](C)C1
InChIKey: LCMZUWGOWDQRBC-WGUQXDEUSA-N
Target: Inositol phosphorylceramide synthase catalytic subunit AUR1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P36107
Assay: Reversible inhibition of Saccharomyces cerevisiae inositol phosphorylceramide synthase
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 378.51, ALogP 3.36, HBA 5, HBD 2, PSA 83.83, QED 0.74
Compound (SMILES): CCCCCCCCCC[C@H](C)[C@@H](O)[C@@H](C)/C=C(C)/C=C(\C)C(=O)[C@H](C)/C=C(\C)C(=O)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)O
InChIKey: MCNCNVGBSVXONP-PUJVZGPTSA-N
Target: Inositol phosphorylceramide synthase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O13332
Assay: Inhibition of Candida albicans ATCC 38247 inositol phosphorylceramide synthase preincubated for 30 mins
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 596.8, ALogP 4.9, HBA 8, HBD 5, PSA 161.59, QED 0.05
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: MNPOXVZMRSDIJD-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 500.2, ALogP 5.81, HBA 3, HBD 2, PSA 75.27, QED 0.46
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(Br)cc(Br)c1O
InChIKey: NOBGQGXPNOIMQT-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 405.47, ALogP 4.82, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)on1
InChIKey: KSFDHAWWRWUGAG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 399.37, ALogP 5.44, HBA 4, HBD 1, PSA 67.49, QED 0.62
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3cncn3)c1)=N2
InChIKey: ILOJIYYHDKPLLX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 385.35, ALogP 4.06, HBA 5, HBD 1, PSA 72.17, QED 0.72
Compound (SMILES): Cn1nccc1-c1cccc(C2=Nc3ccc(C(F)(F)F)cc3NC(=O)C2)c1
InChIKey: HCTPTSYQIAECHU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 384.36, ALogP 4.57, HBA 4, HBD 1, PSA 59.28, QED 0.7
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccncc3)c1)=N2
InChIKey: ZYGZDPKEZBLAHD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 395.38, ALogP 5.54, HBA 3, HBD 1, PSA 54.35, QED 0.62
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1
InChIKey: ZTMGYWMZJBHXBD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.41, ALogP 5.85, HBA 3, HBD 1, PSA 54.35, QED 0.58
Compound (SMILES): CCc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1
InChIKey: CHTAULFZQPVWNJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 423.44, ALogP 6.1, HBA 3, HBD 1, PSA 54.35, QED 0.55
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C#N)c3)c1)=N2
InChIKey: GULBXBDWXRIUAY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 420.39, ALogP 5.41, HBA 4, HBD 1, PSA 78.14, QED 0.6
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C4CC4)c3)c1)=N2
InChIKey: SFWGKLOHOQDORO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 435.45, ALogP 6.42, HBA 3, HBD 1, PSA 54.35, QED 0.52
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C(C)C)c3)c1)=N2
InChIKey: OSKFHCGAJCHTQP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 437.47, ALogP 6.66, HBA 3, HBD 1, PSA 54.35, QED 0.5
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C4CCCC4)c3)c1)=N2
InChIKey: DKJNQISCRXNASW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 463.5, ALogP 7.2, HBA 3, HBD 1, PSA 54.35, QED 0.45
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(Cc4ccccc4)c3)c1)=N2
InChIKey: OXFVKTYMAXFNJL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 485.51, ALogP 7.13, HBA 3, HBD 1, PSA 54.35, QED 0.33
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(CO)c3)c1)=N2
InChIKey: XUPVYWSSTOVIOJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 425.41, ALogP 5.03, HBA 4, HBD 2, PSA 74.58, QED 0.62
Compound (SMILES): COCc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1
InChIKey: PIGUWATYYUBANT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 439.44, ALogP 5.69, HBA 4, HBD 1, PSA 63.58, QED 0.57
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C(C)(C)O)c3)c1)=N2
InChIKey: MFJCYGFNJGDDOS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 453.46, ALogP 5.77, HBA 4, HBD 2, PSA 74.58, QED 0.53
Compound (SMILES): COc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1
InChIKey: ZLHAIITXPMXIRB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 425.41, ALogP 5.55, HBA 4, HBD 1, PSA 63.58, QED 0.6
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccccn3)c1)=N2
InChIKey: RXRQANIKVSTKDZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 395.38, ALogP 5.54, HBA 3, HBD 1, PSA 54.35, QED 0.62
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cccnc3)c1)=N2
InChIKey: WLGXHFREMLNUDH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 395.38, ALogP 5.54, HBA 3, HBD 1, PSA 54.35, QED 0.62
Compound (SMILES): Nc1ccc(C#Cc2n[nH]c3ccccc23)cc1
InChIKey: AIAQIHMLOXYLOD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.27, ALogP 2.54, HBA 2, HBD 2, PSA 54.7, QED 0.46
Compound (SMILES): C(#Cc1n[nH]c2ccccc12)c1ccccc1
InChIKey: PBVODLIVAWFCPQ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 by Z'-LYTE kinase activity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 218.26, ALogP 2.96, HBA 1, HBD 1, PSA 28.68, QED 0.58
Compound (SMILES): Fc1cc(F)cc(C#Cc2n[nH]c3ccccc23)c1
InChIKey: MFZIDGDFSINAIK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by LanthaScreen Eu kinase binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.24, ALogP 3.24, HBA 1, HBD 1, PSA 28.68, QED 0.61
Compound (SMILES): C(#Cc1n[nH]c2ccccc12)c1cccnc1
InChIKey: GZOXBNAYOLYVTR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 by Z'-LYTE kinase activity assay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 219.25, ALogP 2.36, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): C(#Cc1n[nH]c2ccccc12)c1ccncc1
InChIKey: SHPLHKPOBQVQPG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 by Z'-LYTE kinase activity assay
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 219.25, ALogP 2.36, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): CN(C)CC#Cc1n[nH]c2ccccc12
InChIKey: RQLKKFJNBKOUGI-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 by Z'-LYTE kinase activity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 199.26, ALogP 1.48, HBA 2, HBD 1, PSA 31.92, QED 0.71
Compound (SMILES): C(#Cc1n[nH]c2ccccc12)c1ccccn1
InChIKey: PDHRIFYPBBUERI-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 by Z'-LYTE kinase activity assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 219.25, ALogP 2.36, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): Nc1cccc(C#Cc2n[nH]c3ccccc23)c1
InChIKey: KWDWCNUKZHIQCN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 expressed in HEK293 cells assessed as PRAS40 Ser183 phosphorylation level by LanthaScreen cellular assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 233.27, ALogP 2.54, HBA 2, HBD 2, PSA 54.7, QED 0.46
Compound (SMILES): C(#CC1CCCC1)c1n[nH]c2ccccc12
InChIKey: RAGNROXQUZBSQB-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 by Z'-LYTE kinase activity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 210.28, ALogP 3.1, HBA 1, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): C(#CC1CC1)c1n[nH]c2ccccc12
InChIKey: RKZRRSJTRUBLDG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 by Z'-LYTE kinase activity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 182.23, ALogP 2.32, HBA 1, HBD 1, PSA 28.68, QED 0.62
Compound (SMILES): Nc1ccccc1C#Cc1n[nH]c2ccccc12
InChIKey: MMBGCGZKLJHHNW-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 by Z'-LYTE kinase activity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.27, ALogP 2.54, HBA 2, HBD 2, PSA 54.7, QED 0.46
Compound (SMILES): FC(F)(F)c1cc(C#Cc2n[nH]c3ccccc23)cc(C(F)(F)F)c1
InChIKey: PBTMDZSKRVIXLW-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 by Z'-LYTE kinase activity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.25, ALogP 5, HBA 1, HBD 1, PSA 28.68, QED 0.45
Compound (SMILES): C(#Cc1n[nH]c2ccccc12)c1ccsc1
InChIKey: KJUORGPLXTXAFO-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 by Z'-LYTE kinase activity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.29, ALogP 3.02, HBA 2, HBD 1, PSA 28.68, QED 0.58
Compound (SMILES): N#Cc1ccc(C#Cc2n[nH]c3ccccc23)cc1
InChIKey: CVGIMJXXSMYXAG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 by Z'-LYTE kinase activity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.27, ALogP 2.83, HBA 2, HBD 1, PSA 52.47, QED 0.62
Compound (SMILES): C(#Cc1n[nH]c2ncccc12)c1ccncc1
InChIKey: JGQJFQCPRFMJSP-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 by Z'-LYTE kinase activity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 220.24, ALogP 1.75, HBA 3, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): C(#Cc1n[nH]c2ncccc12)c1cccnc1
InChIKey: BYOMFJXWNOZSOO-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 by Z'-LYTE kinase activity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 220.24, ALogP 1.75, HBA 3, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: PNJACWDXMQQQSO-OJQBRUKQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOR in mouse Neuro-2a cells assessed as stimulation of ERK phosphorylation after 30 mins post dose by Alphascreen Surefire assay
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 1883.17
Compound (SMILES): O=C(CCCCCC1OCCCCCOc2ccccc2NC1=O)NO
InChIKey: LOHSCPHJUJZDDV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 by fluorimetric assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 364.44, ALogP 3.03, HBA 5, HBD 3, PSA 96.89, QED 0.41
Compound (SMILES): O=C(CCCCCC1OCCCCCCOc2ccccc2NC1=O)NO
InChIKey: WCTLKUHJSQSAOJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 by fluorimetric assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 378.47, ALogP 3.42, HBA 5, HBD 3, PSA 96.89, QED 0.4
Compound (SMILES): O=C(CCCCCC1OCCCCCCCOc2ccccc2NC1=O)NO
InChIKey: HONLBMJVWSMASP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 by fluorimetric assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 392.5, ALogP 3.81, HBA 5, HBD 3, PSA 96.89, QED 0.39
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)C(CCCCCC(=O)NO)OC/C=C\2
InChIKey: LMOIMHSPFQECJG-FPLPWBNLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 by fluorimetric assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 454.52, ALogP 4.08, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@H](CCCCCC(=O)NO)OC/C=C\2
InChIKey: LMOIMHSPFQECJG-YLNCNTMDSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 by fluorimetric assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 454.52, ALogP 4.08, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@@H](CCCCCC(=O)NO)OC/C=C\2
InChIKey: LMOIMHSPFQECJG-XBKFQHLESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 by fluorimetric assay
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 454.52, ALogP 4.08, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)C(CCCCCC(=O)NO)OCCC2
InChIKey: HIEFOIISQBSAEQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 by fluorimetric assay
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 456.54, ALogP 4, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@H](CCCCCC(=O)NO)OCCC2
InChIKey: HIEFOIISQBSAEQ-QHCPKHFHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 by fluorimetric assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 456.54, ALogP 4, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@@H](CCCCCC(=O)NO)OCCC2
InChIKey: HIEFOIISQBSAEQ-HSZRJFAPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 by fluorimetric assay
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 456.54, ALogP 4, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: QSILOQLGHIPERX-MPXQKGQPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOR in mouse Neuro-2a cells assessed as stimulation of ERK phosphorylation after 30 mins post dose by Alphascreen Surefire assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 2121.4
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(N)=O
InChIKey: VJNROHIAWTXNHM-FTNDTLFTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOR in mouse Neuro-2a cells assessed as stimulation of ERK phosphorylation after 30 mins post dose by Alphascreen Surefire assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1837.08
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]2CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc3ccccc3)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)CCCCNC(=O)C[C@@H](C(N)=O)NC1=O
InChIKey: ONJWGNLSOYAYSU-QPOCQCQGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOR in mouse Neuro-2a cells assessed as stimulation of ERK phosphorylation after 30 mins post dose by Alphascreen Surefire assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1730.06
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc3ccccc3)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N2)CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: MOGLXRZTMMGMRC-NJVGWAEZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOR in mouse Neuro-2a cells assessed as stimulation of ERK phosphorylation after 30 mins post dose by Alphascreen Surefire assay
Measurement: EC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 2003.26
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CC(=O)NCCCC[C@@H](CC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N2
InChIKey: HNJLVIQPRHMPRH-RXVKJWOASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOR in mouse Neuro-2a cells assessed as stimulation of ERK phosphorylation after 30 mins post dose by Alphascreen Surefire assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1601.88
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: GCXFOJZVOVEXPQ-WHDMMIDTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOR in mouse Neuro-2a cells assessed as stimulation of ERK phosphorylation after 30 mins post dose by Alphascreen Surefire assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1464.7
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]2CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC2=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: QQZHETUKPAFXHP-OCDXXAFXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOR in mouse Neuro-2a cells assessed as stimulation of ERK phosphorylation after 30 mins post dose by Alphascreen Surefire assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 2078.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: YSGQUCXQTMAAAF-LGCGZHPXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Antagonist activity at NOR in mouse Neuro-2a cells assessed as inhibition of nociceptin-induced ERK phosphorylation administered for 15 mins before nociceptin challenge by Alphascreen Surefire assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1879.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: XNXAEYWEANKOPS-QJBMDLFOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Antagonist activity at NOR in mouse Neuro-2a cells assessed as inhibition of nociceptin-induced ERK phosphorylation administered for 15 mins before nociceptin challenge by Alphascreen Surefire assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 1897.15
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RGGITIKUOTYXBW-QYLHQMDWSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Antagonist activity at NOR in mouse Neuro-2a cells assessed as inhibition of nociceptin-induced ERK phosphorylation administered for 15 mins before nociceptin challenge by Alphascreen Surefire assay
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1395.59