lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1Cl)CCN=C2c1cccc(Cl)c1
InChIKey: ZSBXRUMZMZJCRU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of N-terminal His(6)-tagged truncated human JNK3 transfected in baculovirus expression system by fluorescence anisotropy
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.19, ALogP 4.4, HBA 2, HBD 0, PSA 21.59, QED 0.81
Compound (SMILES): Clc1cccc(C2=NCCc3ccccc32)c1
InChIKey: JIDXPKFIJYLMNM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of N-terminal His(6)-tagged truncated human JNK3 transfected in baculovirus expression system by fluorescence anisotropy
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 241.72, ALogP 3.73, HBA 1, HBD 0, PSA 12.36, QED 0.72
Compound (SMILES): COc1cc2c(cc1Cl)C(c1cccc(F)c1)=NCC2
InChIKey: OOCXZXSRHKUOAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of N-terminal His(6)-tagged truncated human JNK3 transfected in baculovirus expression system by fluorescence anisotropy
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.74, ALogP 3.88, HBA 2, HBD 0, PSA 21.59, QED 0.82
Compound (SMILES): COc1cc2c(cc1Cl)CCN=C2c1cccc(F)c1
InChIKey: YYLOQKSTDHDLAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of N-terminal His(6)-tagged truncated human JNK3 transfected in baculovirus expression system by fluorescence anisotropy
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.74, ALogP 3.88, HBA 2, HBD 0, PSA 21.59, QED 0.82
Compound (SMILES): COc1cc2c(cc1Cl)C(c1ccc(F)cc1)=NCC2
InChIKey: AUPLHCATCBBVFA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of N-terminal His(6)-tagged truncated human JNK3 transfected in baculovirus expression system by fluorescence anisotropy
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 289.74, ALogP 3.88, HBA 2, HBD 0, PSA 21.59, QED 0.82
Compound (SMILES): COc1cc2c(cc1Cl)CCN=C2c1ccc(F)cc1
InChIKey: GEIOOMRKGSMHML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of N-terminal His(6)-tagged truncated human JNK3 transfected in baculovirus expression system by fluorescence anisotropy
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.74, ALogP 3.88, HBA 2, HBD 0, PSA 21.59, QED 0.82
Compound (SMILES): COc1cc2c(cc1Cl)C(c1cccc(Br)c1)=NCC2
InChIKey: IKGXHBGCVQTQBH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of N-terminal His(6)-tagged truncated human JNK3 transfected in baculovirus expression system by fluorescence anisotropy
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 350.64, ALogP 4.5, HBA 2, HBD 0, PSA 21.59, QED 0.78
Compound (SMILES): CN(C)CCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: RBBNVYUJSNUMKA-HHHXNRCGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 445.52, ALogP 4.87, HBA 6, HBD 2, PSA 71.39, QED 0.58
Compound (SMILES): CN(C)CCOc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: RBBNVYUJSNUMKA-MHZLTWQESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 445.52, ALogP 4.87, HBA 6, HBD 2, PSA 71.39, QED 0.58
Compound (SMILES): CC(C)N(CCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1)C(C)C
InChIKey: IBWJCHNKSFDWMJ-WJOKGBTCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 501.62, ALogP 6.42, HBA 6, HBD 2, PSA 71.39, QED 0.39
Compound (SMILES): CC(C)N(CCOc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1)C(C)C
InChIKey: IBWJCHNKSFDWMJ-HKBQPEDESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 501.62, ALogP 6.42, HBA 6, HBD 2, PSA 71.39, QED 0.39
Compound (SMILES): NS(=O)(=O)NCc1coc2ccccc12
InChIKey: XOBOZYKTCAJRGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 226.26, ALogP 0.73, HBA 3, HBD 2, PSA 85.33, QED 0.81
Compound (SMILES): Cc1oc2ccccc2c1CNS(N)(=O)=O
InChIKey: YVCHEGZFOJLMBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.28, ALogP 1.03, HBA 3, HBD 2, PSA 85.33, QED 0.84
Compound (SMILES): Cn1cc(CNS(N)(=O)=O)c2ccccc21
InChIKey: VDJMRDZYIHDQCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 239.3, ALogP 0.47, HBA 3, HBD 2, PSA 77.12, QED 0.82
Compound (SMILES): NS(=O)(=O)NCc1csc2ccc(Cl)cc12
InChIKey: PURBZUVIUSNPGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by fluorimetric assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 276.77, ALogP 1.85, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): NS(=O)(=O)NCc1csc2ccc(F)cc12
InChIKey: JPPZVONGLFQOMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 260.31, ALogP 1.33, HBA 3, HBD 2, PSA 72.19, QED 0.87
Compound (SMILES): NS(=O)(=O)NCc1csc2cccc(Br)c12
InChIKey: FBZAPOBZDNKPQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 321.22, ALogP 1.96, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): NS(=O)(=O)NCc1csc2ccc(Br)cc12
InChIKey: RFUPXAAOMFZDJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by fluorimetric assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 321.22, ALogP 1.96, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): C[C@@H](Oc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cc(F)ccc3n(CCC3CC3)c1=O)N2)C(N)=O
InChIKey: KAYLYXKSDLQKDM-GFCCVEGCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 514.54, ALogP 2.46, HBA 8, HBD 3, PSA 153.08, QED 0.44
Compound (SMILES): COc1cc2c(cc1Cl)CCN=C2c1cccc(Br)c1
InChIKey: NLBDGEQENFDEJW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of N-terminal His(6)-tagged truncated human JNK3 transfected in baculovirus expression system by fluorescence anisotropy
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.64, ALogP 4.5, HBA 2, HBD 0, PSA 21.59, QED 0.78
Compound (SMILES): COc1cc2c(cc1Cl)C(c1ccc3ccccc3c1)=NCC2
InChIKey: ZXKUMSSEASFKPO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of N-terminal His(6)-tagged truncated human JNK3 transfected in baculovirus expression system by fluorescence anisotropy
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 321.81, ALogP 4.9, HBA 2, HBD 0, PSA 21.59, QED 0.66
Compound (SMILES): COc1cc2c(cc1Cl)CCN=C2c1ccc2ccccc2c1
InChIKey: XWTKUJNOZRLLRU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of N-terminal His(6)-tagged truncated human JNK3 transfected in baculovirus expression system by fluorescence anisotropy
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.81, ALogP 4.9, HBA 2, HBD 0, PSA 21.59, QED 0.66
Compound (SMILES): COc1cc2c(cc1Cl)C(c1ccc(Cl)c(Cl)c1)=NCC2
InChIKey: QLDFAHVPALXKAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of N-terminal His(6)-tagged truncated human JNK3 transfected in baculovirus expression system by fluorescence anisotropy
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 340.64, ALogP 5.05, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): COc1cc2c(cc1Cl)CCN=C2c1ccc(Cl)c(Cl)c1
InChIKey: PKGYSFSWUWIJMO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of N-terminal His(6)-tagged truncated human JNK3 transfected in baculovirus expression system by fluorescence anisotropy
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.64, ALogP 5.05, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): COc1cc2c(cc1Cl)C(c1ccccc1)=NCC2
InChIKey: FZUVNKQQGUOJPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of N-terminal His(6)-tagged truncated human JNK3 transfected in baculovirus expression system by fluorescence anisotropy
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 271.75, ALogP 3.74, HBA 2, HBD 0, PSA 21.59, QED 0.82
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: BPBTXNNZEZVAIO-WJOKGBTCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 499.61, ALogP 6.18, HBA 6, HBD 2, PSA 71.39, QED 0.44
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: BPBTXNNZEZVAIO-HKBQPEDESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 499.61, ALogP 6.18, HBA 6, HBD 2, PSA 71.39, QED 0.44
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: OKLGGBGAMNAZTC-GDLZYMKVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 471.55, ALogP 5.4, HBA 6, HBD 2, PSA 71.39, QED 0.52
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: OKLGGBGAMNAZTC-LJAQVGFWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 471.55, ALogP 5.4, HBA 6, HBD 2, PSA 71.39, QED 0.52
Compound (SMILES): Cc1ccc2scc(CNS(N)(=O)=O)c2c1
InChIKey: LFAXEJNXMIHULY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by fluorimetric assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 256.35, ALogP 1.5, HBA 3, HBD 2, PSA 72.19, QED 0.87
Compound (SMILES): NS(=O)(=O)NCc1cccc2ccccc12
InChIKey: REWBCXGLJQLNEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 236.3, ALogP 1.13, HBA 2, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): COc1cc2c(cc1Cl)CCN=C2c1ccccc1
InChIKey: LCJHNYJXBBYZIT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of N-terminal His(6)-tagged truncated human JNK3 transfected in baculovirus expression system by fluorescence anisotropy
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.75, ALogP 3.74, HBA 2, HBD 0, PSA 21.59, QED 0.82
Compound (SMILES): COc1cc2c(cc1Cl)C(c1cccc(Cl)c1)=NCC2
InChIKey: FRZUSJCWOONEQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of N-terminal His(6)-tagged truncated human JNK3 transfected in baculovirus expression system by fluorescence anisotropy
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 306.19, ALogP 4.4, HBA 2, HBD 0, PSA 21.59, QED 0.81
Compound (SMILES): COc1cc2c(cc1Cl)C(c1cccc(C)c1)=NCC2
InChIKey: RXAISPDILWRCME-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of N-terminal His(6)-tagged truncated human JNK3 transfected in baculovirus expression system by fluorescence anisotropy
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 285.77, ALogP 4.05, HBA 2, HBD 0, PSA 21.59, QED 0.82
Compound (SMILES): COc1cc2c(cc1Cl)C(c1cccc(Cl)c1F)=NCC2
InChIKey: CBQQSSIKINIQJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of N-terminal His(6)-tagged truncated human JNK3 transfected in baculovirus expression system by fluorescence anisotropy
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 324.18, ALogP 4.53, HBA 2, HBD 0, PSA 21.59, QED 0.79
Compound (SMILES): COc1cc2c(cc1Cl)C(Cc1ccccc1)=NCC2
InChIKey: QJVRXBBYOXGLKO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of N-terminal His(6)-tagged truncated human JNK3 transfected in baculovirus expression system by fluorescence anisotropy
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.77, ALogP 3.94, HBA 2, HBD 0, PSA 21.59, QED 0.84
Compound (SMILES): CCC1=NCCc2cc(OC)c(Cl)cc21
InChIKey: PMRDGUOYVKCWKU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of N-terminal His(6)-tagged truncated human JNK3 transfected in baculovirus expression system by fluorescence anisotropy
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 223.7, ALogP 3.1, HBA 2, HBD 0, PSA 21.59, QED 0.76
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCOCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: AXQBEPVIJABGNW-GDLZYMKVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 487.55, ALogP 4.64, HBA 7, HBD 2, PSA 80.62, QED 0.54
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCOCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: AXQBEPVIJABGNW-LJAQVGFWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 487.55, ALogP 4.64, HBA 7, HBD 2, PSA 80.62, QED 0.54
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCSCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: PYORKCIXTGLRQL-GDLZYMKVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 503.62, ALogP 5.35, HBA 7, HBD 2, PSA 71.39, QED 0.49
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCSCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: PYORKCIXTGLRQL-LJAQVGFWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 503.62, ALogP 5.35, HBA 7, HBD 2, PSA 71.39, QED 0.49
Compound (SMILES): CN1CCN(CCOc2ccc([C@H]3Oc4cc(O)ccc4C4=C3c3ccc(O)cc3OCC4)cc2)CC1
InChIKey: MTMBGVPCVUHLQO-SSEXGKCCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 500.6, ALogP 4.55, HBA 7, HBD 2, PSA 74.63, QED 0.53
Compound (SMILES): CN1CCN(CCOc2ccc([C@@H]3Oc4cc(O)ccc4C4=C3c3ccc(O)cc3OCC4)cc2)CC1
InChIKey: MTMBGVPCVUHLQO-PMERELPUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 500.6, ALogP 4.55, HBA 7, HBD 2, PSA 74.63, QED 0.53
Compound (SMILES): O=C1CCC(=O)N1CCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: OFYCPZYSYANJMI-GDLZYMKVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 499.52, ALogP 4.45, HBA 7, HBD 2, PSA 105.53, QED 0.5
Compound (SMILES): O=C1CCC(=O)N1CCOc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: OFYCPZYSYANJMI-LJAQVGFWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 499.52, ALogP 4.45, HBA 7, HBD 2, PSA 105.53, QED 0.5
Compound (SMILES): O=C1CCC(=O)N1CCCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: BAQUULQYEAYXFF-SSEXGKCCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 513.55, ALogP 4.84, HBA 7, HBD 2, PSA 105.53, QED 0.36
Compound (SMILES): O=C1CCC(=O)N1CCCOc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: BAQUULQYEAYXFF-PMERELPUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 5.68 nM (pChEMBL 8.25)
Descriptors: MW 513.55, ALogP 4.84, HBA 7, HBD 2, PSA 105.53, QED 0.36
Compound (SMILES): OCCOc1ccc(C2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: ZWJVWQRDPFBRFW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 418.45, ALogP 4.3, HBA 6, HBD 3, PSA 88.38, QED 0.59
Compound (SMILES): OCCCOc1ccc(C2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: DVEXRUSVKFNKTJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 432.47, ALogP 4.69, HBA 6, HBD 3, PSA 88.38, QED 0.51
Compound (SMILES): COC(=O)COc1ccc(C2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: JTNRUVDDTQIJPD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 446.46, ALogP 4.48, HBA 7, HBD 2, PSA 94.45, QED 0.57
Compound (SMILES): O=C(O)CCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: RWWFDZJGSZMIEY-AREMUKBSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.46, ALogP 4.78, HBA 6, HBD 3, PSA 105.45, QED 0.52
Compound (SMILES): O=C(O)CCOc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: RWWFDZJGSZMIEY-SANMLTNESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 446.46, ALogP 4.78, HBA 6, HBD 3, PSA 105.45, QED 0.52
Compound (SMILES): COc1cc2cc(-c3cc4cc(O)c(O)cc4oc3=O)c(=O)oc2c(OC)c1O
InChIKey: XFGGVXYNIBUVBK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOD
Measurement: IC50 = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 398.32, ALogP 2.7, HBA 9, HBD 3, PSA 139.57, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: WSVGZFWJCRPWAG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 284.34, ALogP 0.67, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCSCC2)cc1
InChIKey: MNINCXVLMHUFSC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.41, ALogP 1.38, HBA 4, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: YLXFTHBZFPHABL-WJOKGBTCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 499.61, ALogP 6.18, HBA 6, HBD 2, PSA 71.39, QED 0.39
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccc(OCCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: YLXFTHBZFPHABL-HKBQPEDESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 499.61, ALogP 6.18, HBA 6, HBD 2, PSA 71.39, QED 0.39
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1cccc(OCCN3CCCCC3)c1)C1=C2CCOc2cc(O)ccc21
InChIKey: XGYIXXBEYYYIGU-SSEXGKCCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 485.58, ALogP 5.79, HBA 6, HBD 2, PSA 71.39, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1cccc(OCCN3CCCCC3)c1)C1=C2CCOc2cc(O)ccc21
InChIKey: XGYIXXBEYYYIGU-PMERELPUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 485.58, ALogP 5.79, HBA 6, HBD 2, PSA 71.39, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1
InChIKey: XTMWVOYEFHWDDN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.31, ALogP 2.33, HBA 5, HBD 1, PSA 85.34, QED 0.86
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: YCHXPKWHIKUTAJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 363.4, ALogP 4.02, HBA 6, HBD 3, PSA 95.34, QED 0.51
Compound (SMILES): CN1CCN(CCOc2cccc([C@H]3Oc4cc(O)ccc4C4=C3c3ccc(O)cc3OCC4)c2)CC1
InChIKey: YOSGIAVXRSUEKW-SSEXGKCCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 500.6, ALogP 4.55, HBA 7, HBD 2, PSA 74.63, QED 0.53
Compound (SMILES): CN1CCN(CCOc2cccc([C@@H]3Oc4cc(O)ccc4C4=C3c3ccc(O)cc3OCC4)c2)CC1
InChIKey: YOSGIAVXRSUEKW-PMERELPUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 500.6, ALogP 4.55, HBA 7, HBD 2, PSA 74.63, QED 0.53
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1cccc(OCCN3CCSCC3)c1)C1=C2CCOc2cc(O)ccc21
InChIKey: IYLBPELTTFJGJQ-GDLZYMKVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.62, ALogP 5.35, HBA 7, HBD 2, PSA 71.39, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc([C@H]2Oc3ccccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: OWFHDXINKUZAPM-HHHXNRCGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 429.52, ALogP 5.16, HBA 5, HBD 1, PSA 51.16, QED 0.61
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccccc1
InChIKey: DBEOMZGGGVXFHZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 294.35, ALogP 3.14, HBA 4, HBD 1, PSA 76.11, QED 0.86
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: HPFBLDVLKFCLND-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 324.38, ALogP 3.15, HBA 5, HBD 1, PSA 85.34, QED 0.9
Compound (SMILES): COc1ccccc1OCCNCC1CSC(c2ccccc2)(c2ccccc2)S1
InChIKey: FGBDGNKVRNLYDB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in CHO cells
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 437.63, ALogP 5.41, HBA 5, HBD 1, PSA 30.49, QED 0.45
Compound (SMILES): Cc1cc(C)c(N2CCCn3c2nc(C)c3C(=O)N(CC2CC2)CC2CC2)c(C)c1
InChIKey: PHSBRGLBHUCQBX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 406.57, ALogP 4.92, HBA 4, HBD 0, PSA 41.37, QED 0.68
Compound (SMILES): CCCN(CC1CCC1)C(=O)c1c(C)nc2n1CCCN2c1c(C)cc(C)cc1C
InChIKey: LGAGDAIAGUTWEM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 408.59, ALogP 5.31, HBA 4, HBD 0, PSA 41.37, QED 0.65
Compound (SMILES): CCCN(CCc1ccccc1)C(=O)c1c(C)nc2n1CCCN2c1c(C)cc(C)cc1C
InChIKey: RNDZVYYHCKLREY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 444.62, ALogP 5.75, HBA 4, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): CCCN(Cc1ccccc1)C(=O)c1c(C)nc2n1CCCN2c1c(C)cc(C)cc1C
InChIKey: BAASZDMCYFWYFM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 430.6, ALogP 5.71, HBA 4, HBD 0, PSA 41.37, QED 0.5
Compound (SMILES): C=CCN(CCC)C(=O)c1c(C)nc2n1CCCN2c1c(C)cc(C)cc1C
InChIKey: DVIWMCZJJUURIR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.54, ALogP 4.7, HBA 4, HBD 0, PSA 41.37, QED 0.68
Compound (SMILES): CCCN(CC1CC1)C(=O)c1c(C)nc2n1CCCN2c1c(C)cc(C)cc1C
InChIKey: PYVJFPOLHAOSIW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.56, ALogP 4.92, HBA 4, HBD 0, PSA 41.37, QED 0.7
Compound (SMILES): CCCN(CC1CC1)C(=O)c1c(CC)nc2n1CCCN2c1c(C)cc(C)cc1C
InChIKey: UPCIIZFDNWAFAO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 408.59, ALogP 5.17, HBA 4, HBD 0, PSA 41.37, QED 0.63
Compound (SMILES): CCCN(CC1CC1)C(=O)c1c(C(F)(F)F)nc2n1CCCN2c1c(C)cc(C)cc1C
InChIKey: XWHNJGMLNIKVCT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 448.53, ALogP 5.63, HBA 4, HBD 0, PSA 41.37, QED 0.58
Compound (SMILES): CCCN(CCC)C(=O)c1c(C)nc2n1CCC(=O)N2c1c(C)cc(C)cc1C
InChIKey: ZMCQOEJYVAWCDH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 396.54, ALogP 4.45, HBA 4, HBD 0, PSA 58.44, QED 0.72
Compound (SMILES): C=CCN(CC=C)C(=O)c1c(C)nc2n1CCC(=O)N2c1c(C)cc(C)cc1C
InChIKey: FQAFQIPKEZNUOH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.5, ALogP 4, HBA 4, HBD 0, PSA 58.44, QED 0.7
Compound (SMILES): CCCN(CC1CC1)C(=O)c1c(C)nc2n1CCC(=O)N2c1c(C)cc(C)cc1C
InChIKey: PANXTEBGHHQBFE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 408.55, ALogP 4.45, HBA 4, HBD 0, PSA 58.44, QED 0.71
Compound (SMILES): Cc1cc(C)c(N2C(=O)CCn3c2nc(C)c3C(=O)N2CCN(c3ccccc3F)CC2)c(C)c1
InChIKey: ISYXQSJHBBCMFG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 475.57, ALogP 4.29, HBA 5, HBD 0, PSA 61.68, QED 0.57
Compound (SMILES): Cc1cc(C)c(N2C(=O)CCn3c2nc(C)c3C(=O)N2CCOCC2)c(C)c1
InChIKey: SOHFBZYTLOBPAW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.46, ALogP 2.66, HBA 5, HBD 0, PSA 67.67, QED 0.8
Compound (SMILES): CCCN(CC1CC1)C(=O)c1c(CC)nc2n1CCC(=O)N2c1c(C)cc(C)cc1C
InChIKey: WDNCGRNSQGMPCN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.57, ALogP 4.7, HBA 4, HBD 0, PSA 58.44, QED 0.65
Compound (SMILES): CCc1nc2n(c1C(=O)N(CC)Cc1ccccc1)CCC(=O)N2c1c(C)cc(C)cc1C
InChIKey: QLQYTHFRDJSIGD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 444.58, ALogP 5.1, HBA 4, HBD 0, PSA 58.44, QED 0.53
Compound (SMILES): CCCN(CCC)C(=O)c1c(CC)nc2n1CCC(=O)N2c1c(C)cc(C)cc1C
InChIKey: WCCAEGXIRFDYSS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.56, ALogP 4.7, HBA 4, HBD 0, PSA 58.44, QED 0.66
Compound (SMILES): C=CCN(CC=C)C(=O)c1c(CC)nc2n1CCC(=O)N2c1c(C)cc(C)cc1C
InChIKey: NXHYFAFXWDCBGM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.53, ALogP 4.25, HBA 4, HBD 0, PSA 58.44, QED 0.65
Compound (SMILES): CCCCN(CC)C(=O)c1c(CC)nc2n1CCC(=O)N2c1c(C)cc(C)cc1C
InChIKey: ANNYOXHYWHWCPU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.56, ALogP 4.7, HBA 4, HBD 0, PSA 58.44, QED 0.66
Compound (SMILES): CCCN(Cc1c(C(F)(F)F)nc2n1CCCN2c1c(C)cc(C)cc1C)CC1CC1
InChIKey: NECNAEMRXKFEII-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 434.55, ALogP 5.99, HBA 4, HBD 0, PSA 24.3, QED 0.53
Compound (SMILES): Cc1cc(C)c(N2CCCn3c2nc(C(F)(F)F)c3CN(CC2CC2)CC(F)(F)F)c(C)c1
InChIKey: ZORACURGHCODIP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.49, ALogP 6.14, HBA 4, HBD 0, PSA 24.3, QED 0.47
Compound (SMILES): Cc1cc(C)c(N2CCCn3c2nc(C(F)(F)F)c3CN(CC2CC2)CC(F)(F)C(F)(F)F)c(C)c1
InChIKey: SGFLNPLFTLQYGT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 524.5, ALogP 6.78, HBA 4, HBD 0, PSA 24.3, QED 0.37
Compound (SMILES): C=CCN(CC=C)C(=O)c1c(C(F)(F)F)nc2n1CCCN2c1c(C)cc(C)cc1C
InChIKey: XMWANDLRFFHRIY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 432.49, ALogP 5.18, HBA 4, HBD 0, PSA 41.37, QED 0.59
Compound (SMILES): CCCN(Cc1c(C(F)(F)F)nc2n1CCCN2c1c(C)cc(C)cc1C)CC1CCC1
InChIKey: JIKDNVBBGMVNNF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 448.58, ALogP 6.38, HBA 4, HBD 0, PSA 24.3, QED 0.49
Compound (SMILES): Cc1cc(C)c(N2CCCn3c2nc(C(F)(F)F)c3CN(CC2CCC2)CC(F)(F)F)c(C)c1
InChIKey: AWFSLBIGRQUCJP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 488.52, ALogP 6.53, HBA 4, HBD 0, PSA 24.3, QED 0.43
Compound (SMILES): CCN(Cc1c(C(F)(F)F)nc2n1CCCN2c1c(C)cc(C)cc1C)CC1CC1
InChIKey: FMBFIQFYUDVGOU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 420.52, ALogP 5.6, HBA 4, HBD 0, PSA 24.3, QED 0.61
Compound (SMILES): CCCN(CCc1ccccc1)Cc1c(C(F)(F)F)nc2n1CCCN2c1c(C)cc(C)cc1C
InChIKey: WQKLPFKTOJXMOI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 484.61, ALogP 6.82, HBA 4, HBD 0, PSA 24.3, QED 0.35
Compound (SMILES): Cc1cc(C)c(N2CCCn3c2nc(C(F)(F)F)c3CN(CCc2ccccc2)CC(F)(F)F)c(C)c1
InChIKey: VBKRICBNLHQYSB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 524.55, ALogP 6.98, HBA 4, HBD 0, PSA 24.3, QED 0.31
Compound (SMILES): C=CCN(CCC)Cc1c(C(F)(F)F)nc2n1CCCN2c1c(C)cc(C)cc1C
InChIKey: ZHPVRRASEXVGMO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 420.52, ALogP 5.77, HBA 4, HBD 0, PSA 24.3, QED 0.53
Compound (SMILES): CCCN(CCC(F)(F)F)Cc1c(C(F)(F)F)nc2n1CCCN2c1c(C)cc(C)cc1C
InChIKey: CACXETVRFTWKFR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 476.51, ALogP 6.53, HBA 4, HBD 0, PSA 24.3, QED 0.42
Compound (SMILES): Cc1cc(C)c(N2CCCn3c2nc(C(F)(F)F)c3CN2CCCCC2)c(C)c1
InChIKey: RAMQAGDDWDVZIL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 406.5, ALogP 5.35, HBA 4, HBD 0, PSA 24.3, QED 0.69
Compound (SMILES): Cc1cc(C)c(N2CCCn3c2nc(C(F)(F)F)c3CN2CC=CCC2)c(C)c1
InChIKey: YPYQSCMHNLMVBS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 404.48, ALogP 5.13, HBA 4, HBD 0, PSA 24.3, QED 0.66
Compound (SMILES): Cc1cc(C)c(N2CCCn3c2nc(C(F)(F)F)c3CN2CCOCC2)c(C)c1
InChIKey: NNEWWUORCZNVGV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 408.47, ALogP 4.2, HBA 5, HBD 0, PSA 33.53, QED 0.76
Compound (SMILES): Cc1cc(C)c(N2CCCn3c2nc(C(F)(F)F)c3CN2CCSCC2)c(C)c1
InChIKey: FUAHPNKYVNJRPP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 424.54, ALogP 4.92, HBA 5, HBD 0, PSA 24.3, QED 0.7
Compound (SMILES): Cc1cc(C)c(N2CCCn3c2nc(C(F)(F)F)c3CN2CCCN(C)CC2)c(C)c1
InChIKey: UZLUPNJOYWEMRW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.54, ALogP 4.51, HBA 5, HBD 0, PSA 27.54, QED 0.71
Compound (SMILES): Clc1ccc2c(n1)O[C@@]13CC[C@@H]1NC[C@@H]23
InChIKey: CRXFCGUGNWJSEY-DKCNOQQISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR by cell-based rubidium flux assay
Measurement: EC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 222.67, ALogP 1.72, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): Clc1ccc(C2=CCC[C@@H]3CC[C@H]2N3)cn1
InChIKey: TVSNVPGPFGAKPT-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]nicotine as radioligand
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 234.73, ALogP 3.03, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): N#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(CCCN2CCCCC2)c1=O
InChIKey: HKAVWQNLXOMWLR-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 407.4, ALogP 2.16, HBA 7, HBD 0, PSA 83.92, QED 0.76
Compound (SMILES): N#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(CCN2CCCCC2)c1=O
InChIKey: JESBAUWXVWUNFQ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 393.37, ALogP 1.77, HBA 7, HBD 0, PSA 83.92, QED 0.79
Compound (SMILES): CN(C)CCn1c(=O)c(C#N)nn(-c2cccc(C(F)(F)F)c2)c1=O
InChIKey: HJCHHCDUMQBSQQ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 353.3, ALogP 0.85, HBA 7, HBD 0, PSA 83.92, QED 0.81
Compound (SMILES): N#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(CCCN2CCOCC2)c1=O
InChIKey: NRHWNGMXSFQBPR-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 409.37, ALogP 1.01, HBA 8, HBD 0, PSA 93.15, QED 0.73
Compound (SMILES): CN(C)CCCn1c(=O)c(C#N)nn(C2CCCCCC2)c1=O
InChIKey: DHURNOPFLIXILD-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 319.41, ALogP 1.12, HBA 7, HBD 0, PSA 83.92, QED 0.76
Compound (SMILES): C=C1NC(=O)C(C)=CN1[C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)[C@@H](COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COc2ccc3c(c2)Oc2cc(O)ccc2C32OC(=O)c3ccccc32)O1
InChIKey: OKYNNSPMKBDWBU-SGIXBQEISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 30 mins by non-equilibrium capillary electrophoresis
Measurement: Kd = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 9750.2