lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.c1ccncc1
InChIKey: MXANQNHPLFTUMM-MPJBFYGGSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 447.64
Compound (SMILES): C[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.c1ccncc1
InChIKey: BDSXXJFSNJFFJG-NFPPDZCFSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of recombinant GluN1/GluN2D receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 449.66
Compound (SMILES): C/C=C1/CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.c1ccncc1
InChIKey: DNTYKQUGRFNXCA-YSMDJVHFSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 461.67
Compound (SMILES): C[C@]12CC[C@@H](OS(=O)(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC2(F)F.c1ccncc1
InChIKey: JCTYNUOPCHVQAP-BCWLQRCNSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 471.61
Compound (SMILES): C[C@@]12CCCC[C@H]1[C@@H]1CC[C@@H]3C[C@H](OS(=O)(=O)O)CC[C@]3(C)[C@H]1CC2.c1ccncc1
InChIKey: WKPDYEGKAZHZGR-NTBLVJERSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 449.66
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@H]1CC[C@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)O)CC[C@@]21C.c1ccncc1
InChIKey: KNXDJTHNHDCPRF-XQFNSDKMSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 435.63
Compound (SMILES): C[C@H]1CC[C@@H]2[C@@H]1CC[C@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)O)CC[C@@]21C.c1ccncc1
InChIKey: KNXDJTHNHDCPRF-PTWGJDAISA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 435.63
Compound (SMILES): C=C1C[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1.c1ccncc1
InChIKey: HTSNYNVVZXZTJD-HHGIBZNJSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 447.64
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3C[C@H](OS(=O)(=O)O)CC[C@@H]3[C@H]1CC2.c1ccncc1
InChIKey: ZVJGPWBWNYVZRN-CACYDLIQSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 421.6
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)O/C7=C\c7cccc(Cl)c7Cl)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: TZXSSFMTVJNHCM-BJDROKRRSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-2/alpha-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P06686
Assay: Inhibition of Wistar rat brain Na(+)/K(+) ATPase alpha-2/3 assessed as amount of Pi release after 1 hr by colorimetric method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 937.95, ALogP 5.57, HBA 14, HBD 6, PSA 203.06, QED 0.14
Compound (SMILES): Nc1nccc2cc(NC3C(=O)NCc4cccc(c4)NC(=O)CCCOc4ccc3cc4)ccc12
InChIKey: PZWZIARVTFDAIU-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 481.56, ALogP 4.4, HBA 6, HBD 4, PSA 118.37, QED 0.34
Compound (SMILES): Nc1nccc2cc(NC3C(=O)NCc4cccc(c4)NC(=O)CCCCc4ccc3cc4)ccc12
InChIKey: HGHCSIRPABYTKL-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 479.58, ALogP 4.95, HBA 5, HBD 4, PSA 109.14, QED 0.33
Compound (SMILES): Nc1nccc2cc(NC3C(=O)NCc4cccc(c4)NC(=O)CCCc4ccc3cc4)ccc12
InChIKey: LXFPTSIBSQOGTO-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 465.56, ALogP 4.56, HBA 5, HBD 4, PSA 109.14, QED 0.35
Compound (SMILES): Nc1nccc2cc(N[C@@H]3C(=O)NCc4cccc(c4)NC(=O)CCCc4ccc3cc4)ccc12
InChIKey: LXFPTSIBSQOGTO-SANMLTNESA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 465.56, ALogP 4.56, HBA 5, HBD 4, PSA 109.14, QED 0.35
Compound (SMILES): Nc1nccc2cc(NC3C(=O)NCc4cccc(c4)NC(=O)CCc4ccc3cc4)ccc12
InChIKey: HMELGGLQSUDMLM-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 451.53, ALogP 4.17, HBA 5, HBD 4, PSA 109.14, QED 0.37
Compound (SMILES): Nc1nccc2cc(NC(C(=O)NCc3ccccc3)c3ccccc3)ccc12
InChIKey: JJJKCNGQRVGVDX-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 382.47, ALogP 4.29, HBA 4, HBD 3, PSA 80.04, QED 0.46
Compound (SMILES): CC(=O)Nc1cccc(CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccccc2)c1
InChIKey: XWJBKWASHCYSFJ-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 439.52, ALogP 4.25, HBA 5, HBD 4, PSA 109.14, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccccc2)c1
InChIKey: KDJVHAKXSVDSAV-PQHLKRTFSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 585.73, ALogP 5.47, HBA 7, HBD 3, PSA 134.49, QED 0.25
Compound (SMILES): CN(C)CCOc1cncc(-c2cncc(OCCN(C)C)c2)c1
InChIKey: HLXBLFRALJAWET-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 330.43, ALogP 2.02, HBA 6, HBD 0, PSA 50.72, QED 0.7
Compound (SMILES): CN(C)CCOc1cncc(N2CC3CNCC(C3)C2)c1
InChIKey: YXMGPQOPWMCEQM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 290.41, ALogP 1.07, HBA 5, HBD 1, PSA 40.63, QED 0.88
Compound (SMILES): CN(C)CCOc1cc(F)cc(N2CC3CNCC(C3)C2)c1
InChIKey: PRPCDQMJSPENKO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 307.41, ALogP 1.81, HBA 4, HBD 1, PSA 27.74, QED 0.9
Compound (SMILES): CN(C)CCOc1cc(N2CC3CNCC(C3)C2)cc(F)c1F
InChIKey: WIERAJLMGIOHMK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 325.4, ALogP 1.95, HBA 4, HBD 1, PSA 27.74, QED 0.9
Compound (SMILES): CN(C)CCOc1cncc(N2CCCNCC2)c1
InChIKey: ABVATCLFCWYNAQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 264.37, ALogP 0.82, HBA 5, HBD 1, PSA 40.63, QED 0.85
Compound (SMILES): CN(C)CCOc1cc(F)cc(N2CCCNCC2)c1
InChIKey: DYHLEGORWVSSIK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 281.37, ALogP 1.57, HBA 4, HBD 1, PSA 27.74, QED 0.89
Compound (SMILES): CN(C)CCOc1cc(N2CCCNCC2)cc(F)c1F
InChIKey: VWGXIYOCBYFLTJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 299.36, ALogP 1.7, HBA 4, HBD 1, PSA 27.74, QED 0.9
Compound (SMILES): CN(C)CCOc1cncc(N2CCCN(C)CC2)c1
InChIKey: MXSHXOCKHRJMKI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 278.4, ALogP 1.16, HBA 5, HBD 0, PSA 31.84, QED 0.81
Compound (SMILES): CN(C)CCOc1cc(F)cc(N2CCCN(C)CC2)c1
InChIKey: FYRQSOOBVZIYSD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 295.4, ALogP 1.91, HBA 4, HBD 0, PSA 18.95, QED 0.83
Compound (SMILES): CN(C)CCOc1cc(N2CCCN(C)CC2)cc(F)c1F
InChIKey: SFDFERGJTLIYSL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 313.39, ALogP 2.05, HBA 4, HBD 0, PSA 18.95, QED 0.83
Compound (SMILES): CN(C)CCOc1cncc(N2CCNCC2)c1
InChIKey: NAVSPSPFZUJZIM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 250.35, ALogP 0.43, HBA 5, HBD 1, PSA 40.63, QED 0.82
Compound (SMILES): CN(C)CCOc1cc(F)cc(N2CCNCC2)c1
InChIKey: QHWUFIBUAAOLAK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 267.35, ALogP 1.18, HBA 4, HBD 1, PSA 27.74, QED 0.87
Compound (SMILES): CN(C)CCOc1cc(N2CCNCC2)cc(F)c1F
InChIKey: KPCFZMNSTDTLEQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 285.34, ALogP 1.31, HBA 4, HBD 1, PSA 27.74, QED 0.88
Compound (SMILES): CN(C)CCOc1cncc(N2CCN(C)CC2)c1
InChIKey: JPGAGIAHIFFHND-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 264.37, ALogP 0.77, HBA 5, HBD 0, PSA 31.84, QED 0.78
Compound (SMILES): CN(C)CCOc1cc(F)cc(N2CCN(C)CC2)c1
InChIKey: ZMERABHZOGNDAQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 281.38, ALogP 1.52, HBA 4, HBD 0, PSA 18.95, QED 0.81
Compound (SMILES): CN(C)CCOc1cncc(N2CCC2)c1
InChIKey: WTCYXSGBHCPBQL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 221.3, ALogP 1.23, HBA 4, HBD 0, PSA 28.6, QED 0.75
Compound (SMILES): CN(C)CCOc1cncc(N2CCCC2)c1
InChIKey: YARLOACCXFVQRQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 235.33, ALogP 1.62, HBA 4, HBD 0, PSA 28.6, QED 0.78
Compound (SMILES): CN(C)CCOc1cncc(N2CCCCC2)c1
InChIKey: UJICCOKPNCAOLV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 249.36, ALogP 2.01, HBA 4, HBD 0, PSA 28.6, QED 0.8
Compound (SMILES): CN(C)CCOc1cncc(N2CCOCC2)c1
InChIKey: FDVBGOATVVSKNP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 251.33, ALogP 0.86, HBA 5, HBD 0, PSA 37.83, QED 0.78
Compound (SMILES): CN(C)CCOc1cncc(N2CCC(O)CC2)c1
InChIKey: NWDCEQZQCDMMAQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 265.36, ALogP 0.98, HBA 5, HBD 1, PSA 48.83, QED 0.86
Compound (SMILES): C[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.c1ccncc1
InChIKey: BDSXXJFSNJFFJG-NFPPDZCFSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of recombinant GluN1/GluN2C receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 449.66
Compound (SMILES): COc1ccc(/C=C2\OC(=O)C=C2[C@H]2CC[C@]3(O)[C@@H]4CC[C@@H]5C[C@@H](O[C@H]6C[C@H](O)[C@H](O[C@H]7C[C@H](O)[C@H](O[C@H]8C[C@H](O)[C@H](O)[C@@H](C)O8)[C@@H](C)O7)[C@@H](C)O6)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)cc1
InChIKey: UTMWHHJOAQFPEG-KPKWJCCCSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-2/alpha-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P06686
Assay: Inhibition of Wistar rat brain Na(+)/K(+) ATPase alpha-2/3 assessed as amount of Pi release after 1 hr by colorimetric method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 899.08, ALogP 4.27, HBA 15, HBD 6, PSA 212.29, QED 0.15
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)O/C7=C\c7ccc(F)cc7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: CLCWBJMDCCCGDD-REODVXNFSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-2/alpha-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P06686
Assay: Inhibition of Wistar rat brain Na(+)/K(+) ATPase alpha-2/3 assessed as amount of Pi release after 1 hr by colorimetric method
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 887.05, ALogP 4.4, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)O/C7=C\c7cccc([N+](=O)[O-])c7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: CHHJGGLFTSGUPZ-REODVXNFSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-2/alpha-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P06686
Assay: Inhibition of Wistar rat brain Na(+)/K(+) ATPase alpha-2/3 assessed as amount of Pi release after 1 hr by colorimetric method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 914.05, ALogP 4.17, HBA 16, HBD 6, PSA 246.2, QED 0.09
Compound (SMILES): C[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.c1ccncc1
InChIKey: BDSXXJFSNJFFJG-NFPPDZCFSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of recombinant GluN1/GluN2A receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 449.66
Compound (SMILES): C[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.c1ccncc1
InChIKey: BDSXXJFSNJFFJG-NFPPDZCFSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 449.66
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-BNVDZZMOSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 insect cells using BPS HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): Nc1nccc2cc(N[C@H]3C(=O)NCc4cccc(c4)NC(=O)CCCc4ccc3cc4)ccc12
InChIKey: LXFPTSIBSQOGTO-AREMUKBSSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 465.56, ALogP 4.56, HBA 5, HBD 4, PSA 109.14, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCCC(=O)N2
InChIKey: JODGCVISYXBBJZ-MUUNZHRXSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 557.68, ALogP 4.36, HBA 7, HBD 4, PSA 143.28, QED 0.29
Compound (SMILES): CC(C)S(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCCC(=O)N2
InChIKey: WZPQELXAUSQFQX-GDLZYMKVSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 571.7, ALogP 4.74, HBA 7, HBD 4, PSA 143.28, QED 0.28
Compound (SMILES): CC(C)(C)S(=O)(=O)c1ccc2cc1CNC(=O)C(Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCCC(=O)N2
InChIKey: ZOWREHOVFWKKPQ-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 585.73, ALogP 5.13, HBA 7, HBD 4, PSA 143.28, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc(C(=N)N)cc1)c1ccc(cc1)CCCC(=O)N2
InChIKey: HLENBKTVSREWEE-AREMUKBSSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 533.65, ALogP 3.51, HBA 6, HBD 5, PSA 154.24, QED 0.25
Compound (SMILES): CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)CCCC(=O)N2
InChIKey: YLOURKKYJRCESD-GDLZYMKVSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 571.7, ALogP 4.66, HBA 7, HBD 4, PSA 143.28, QED 0.28
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-BNVDZZMOSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/CycA (unknown origin)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/CycA (unknown origin)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)Nc2cc(OC(F)(F)F)ccc2-n2cccc23)cc1N(C)C
InChIKey: NISDATURCATRJI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 500.52, ALogP 5.01, HBA 6, HBD 1, PSA 58.97, QED 0.55
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)Nc2cc(OC(F)F)ccc2-n2cccc23)cc1N(C)C
InChIKey: QWEHIZAOKREMOE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 482.53, ALogP 4.71, HBA 6, HBD 1, PSA 58.97, QED 0.57
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)Nc2cc(C(F)(F)F)ccc2-n2cccc23)cc1N(C)C
InChIKey: RGKGDWOKTINAMY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 484.52, ALogP 5.13, HBA 5, HBD 1, PSA 49.74, QED 0.56
Compound (SMILES): COCCOc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(OC)c(N(C)C)c3)CC1)c1cccn1-2
InChIKey: RIIFJYCHZCTTGN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 490.6, ALogP 4.13, HBA 7, HBD 1, PSA 68.2, QED 0.5
Compound (SMILES): COc1cc2c(cc1F)-n1cccc1C1(CCN(C(=O)c3ccc(OC)c(N(C)C)c3)CC1)N2
InChIKey: NESLCFXDKPAXII-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 464.54, ALogP 4.26, HBA 6, HBD 1, PSA 58.97, QED 0.63
Compound (SMILES): COc1ccc2c(c1)N[C@]1(CCN(C(=O)c3ccc(OC)c(N(C)C)c3)[C@H](C)C1)c1cccn1-2
InChIKey: RQBDEZKHPSZTQC-CLYVBNDRSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 460.58, ALogP 4.51, HBA 6, HBD 1, PSA 58.97, QED 0.62
Compound (SMILES): COc1ccc2c(c1)N[C@@]1(CCN(C(=O)c3ccc(OC)c(N(C)C)c3)C[C@@H]1C)c1cccn1-2
InChIKey: RUKSBVHNOBYDMK-XRHLQHRESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 460.58, ALogP 4.36, HBA 6, HBD 1, PSA 58.97, QED 0.63
Compound (SMILES): COc1ccc2c(c1)NC1(CN(C(=O)c3ccc4ncccc4c3)C1)c1cccn1-2
InChIKey: KUUASWDOSDXARW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 5723 nM (pChEMBL 5.239999771118164)
Descriptors: MW 396.45, ALogP 3.81, HBA 5, HBD 1, PSA 59.39, QED 0.56
Compound (SMILES): COc1ccc2c(c1)NC1(CCCN(C(=O)c3ccc(OC)c(N(C)C)c3)CC1)c1cccn1-2
InChIKey: SKOODDVGXMMZRD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 460.58, ALogP 4.51, HBA 6, HBD 1, PSA 58.97, QED 0.62
Compound (SMILES): COc1ccc2c(c1)NC1(CC3CN(C(=O)c4ccc(OC)c(N(C)C)c4)CC3C1)c1cccn1-2
InChIKey: BWWRBCAHWUDPJX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 472.59, ALogP 4.36, HBA 6, HBD 1, PSA 58.97, QED 0.61
Compound (SMILES): COc1ccc2c(c1)NC1(CCC(NC(=O)c3ccc(OC)c(N(C)C)c3)CC1)c1cccn1-2
InChIKey: KERGPEHQCLRISX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 460.58, ALogP 4.55, HBA 6, HBD 2, PSA 67.76, QED 0.58
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc4c(c3)N(C)CCO4)CC1)c1cccn1-2
InChIKey: YLULYCIEBXPWQL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 444.54, ALogP 3.87, HBA 6, HBD 1, PSA 58.97, QED 0.65
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(OC)c(N4CCCC4)c3)CC1)c1cccn1-2
InChIKey: RCPKTZHXPBTTTM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 472.59, ALogP 4.65, HBA 6, HBD 1, PSA 58.97, QED 0.6
Compound (SMILES): CCCCc1nc2cc(C(=O)N3CCC4(CC3)Nc3cc(OC)ccc3-n3cccc34)ccc2o1
InChIKey: OMHJTLHCDDLJNN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 470.57, ALogP 5.53, HBA 6, HBD 1, PSA 72.53, QED 0.42
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc4ncccc4c3)CC1)c1cccn1-2
InChIKey: JBTGSFIEOSACRJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 424.5, ALogP 4.59, HBA 5, HBD 1, PSA 59.39, QED 0.51
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3cccc4ncccc34)CC1)c1cccn1-2
InChIKey: RWVKDRBREBZCMS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 424.5, ALogP 4.59, HBA 5, HBD 1, PSA 59.39, QED 0.51
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc4ccccc4n3)CC1)c1cccn1-2
InChIKey: VUCGOPZDZHFBHO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 424.5, ALogP 4.59, HBA 5, HBD 1, PSA 59.39, QED 0.51
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc4cccnc4c3)CC1)c1cccn1-2
InChIKey: PAVJTIZKZGBFDO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 424.5, ALogP 4.59, HBA 5, HBD 1, PSA 59.39, QED 0.51
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc4c(ccn4C)c3)CC1)c1cccn1-2
InChIKey: OQNZBBTUQPXYHS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 426.52, ALogP 4.53, HBA 5, HBD 1, PSA 51.43, QED 0.51
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc4c(cnn4C)c3)CC1)c1cccn1-2
InChIKey: KKTWWKRTTJOZAV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 427.51, ALogP 3.93, HBA 6, HBD 1, PSA 64.32, QED 0.53
Compound (SMILES): CC1=CC(C)(C)N=C(Nc2nc(C)c3cc(C)ccc3n2)N1
InChIKey: RMRLOEXPTYDYDD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed as nuclear translocation by Western blot analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 295.39, ALogP 3.3, HBA 5, HBD 2, PSA 62.2, QED 0.85
Compound (SMILES): Cc1nc(Nc2ccccc2)nc2ccccc12
InChIKey: HHKAFPRLWUBYDJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed as nuclear translocation by Western blot analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 235.29, ALogP 3.68, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): Cc1nc(NCc2ccccc2)nc2ccccc12
InChIKey: SWRKDVKIGQVVPS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed as nuclear translocation by Western blot analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.32, ALogP 3.55, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cc1nc(NCCc2c[nH]c3ccccc23)nc2ccccc12
InChIKey: VJFQFMPIEUZXJM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed as nuclear translocation by Western blot analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.38, ALogP 4.07, HBA 3, HBD 2, PSA 53.6, QED 0.6
Compound (SMILES): Cc1nc(NCCN2CCOCC2)nc2ccccc12
InChIKey: MVBZUYHLBXFZDV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed as nuclear translocation by Western blot analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.35, ALogP 1.68, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): Cc1nc(NCc2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: IXCKTAULWPGBNJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed as nuclear translocation by Western blot analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 293.33, ALogP 3.28, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): Cc1ccc(CNc2nc(C)c3ccccc3n2)o1
InChIKey: RTYJOFWJRGWGFG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed as nuclear translocation by Western blot analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.31, ALogP 3.45, HBA 4, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): Cc1nc(NCc2cccc3ccccc23)nc2ccccc12
InChIKey: WYYYEHXFOFJZLG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed as nuclear translocation by Western blot analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.38, ALogP 4.7, HBA 3, HBD 1, PSA 37.81, QED 0.6
Compound (SMILES): Cc1nc(NC2CCCCC2)nc2ccccc12
InChIKey: GCXCEKAHFJFISO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed as nuclear translocation by Western blot analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 241.34, ALogP 3.68, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Cc1nc(Nc2ccccn2)nc2ccccc12
InChIKey: RTALTPLUVZQKSO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed as nuclear translocation by Western blot analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 236.28, ALogP 3.08, HBA 4, HBD 1, PSA 50.7, QED 0.74
Compound (SMILES): C=CCc1c(C)[nH]c(Nc2nc(C)c3cc(C)cc(C)c3n2)nc1=O
InChIKey: GMKLSXRTUUAEOD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed as nuclear translocation by Western blot analysis
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 335.41, ALogP 3.42, HBA 5, HBD 2, PSA 83.56, QED 0.71
Compound (SMILES): Cc1cc(C)c2nc(Nc3nc(=O)cc(-c4ccccc4)[nH]3)nc(C)c2c1
InChIKey: JIGWMNRWIILAAP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed as nuclear translocation by Western blot analysis
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.42, ALogP 4.05, HBA 5, HBD 2, PSA 83.56, QED 0.58
Compound (SMILES): CCOc1ccc2nc(Nc3nc(=O)cc(C)[nH]3)nc(C)c2c1
InChIKey: QEMQLVAVCMAJBF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed as nuclear translocation by Western blot analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.35, ALogP 2.47, HBA 6, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): CCOc1ccc2nc(Nc3nc(=O)c(C)c(C)[nH]3)nc(C)c2c1
InChIKey: YAURPXLONXUWGZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed as nuclear translocation by Western blot analysis
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 325.37, ALogP 2.78, HBA 6, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): CCOc1ccc2nc(Nc3nc(=O)cc(-c4ccccc4)[nH]3)nc(C)c2c1
InChIKey: QFNJJXXFRZYQKE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed as nuclear translocation by Western blot analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 373.42, ALogP 3.83, HBA 6, HBD 2, PSA 92.79, QED 0.55
Compound (SMILES): CCOc1ccc2nc(Nc3nc(=O)c(Cc4ccccc4)c(C)[nH]3)nc(C)c2c1
InChIKey: UDRHODIBQPWHOF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed as nuclear translocation by Western blot analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 401.47, ALogP 4.06, HBA 6, HBD 2, PSA 92.79, QED 0.51
Compound (SMILES): COc1ccc2nc(Nc3nc(=O)cc(C)[nH]3)nc(C)c2c1
InChIKey: RYOOOLMGSVANCR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed as nuclear translocation by Western blot analysis
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 297.32, ALogP 2.08, HBA 6, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): COc1ccc2nc(Nc3nc(=O)c(Cc4ccccc4)c(C)[nH]3)nc(C)c2c1
InChIKey: LTEAPKOFAISVQE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed as nuclear translocation by Western blot analysis
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 387.44, ALogP 3.67, HBA 6, HBD 2, PSA 92.79, QED 0.54
Compound (SMILES): Cc1ccc2c(C)nc(Nc3nc(=O)cc(C)[nH]3)nc2c1
InChIKey: PMJSZWUAOZHRJI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed as nuclear translocation by Western blot analysis
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 281.32, ALogP 2.38, HBA 5, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): Cc1ccc2c(C)nc(Nc3nc(=O)c(C)c(C)[nH]3)nc2c1
InChIKey: BYZNOMUZAWIDAN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed as nuclear translocation by Western blot analysis
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 295.35, ALogP 2.69, HBA 5, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): Cc1cc(=O)nc(Nc2nc(C)c3cc(C)c(C)cc3n2)[nH]1
InChIKey: JFRCOUDVUJLEIQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed as nuclear translocation by Western blot analysis
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 295.35, ALogP 2.69, HBA 5, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): Cc1cc2nc(Nc3nc(=O)c(C)c(C)[nH]3)nc(C)c2cc1C
InChIKey: RSRFPGRMZHUKON-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed as nuclear translocation by Western blot analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 309.37, ALogP 3, HBA 5, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): Cc1cc(=O)nc(Nc2nc(C)c3cc4c(cc3n2)OCO4)[nH]1
InChIKey: UFFGJDFZJLHBBQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed as nuclear translocation by Western blot analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.3, ALogP 1.8, HBA 7, HBD 2, PSA 102.02, QED 0.74
Compound (SMILES): Cc1[nH]c(Nc2nc(C)c3cc4c(cc3n2)OCO4)nc(=O)c1C
InChIKey: XQMXKJZDDBNRCO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed as nuclear translocation by Western blot analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.33, ALogP 2.11, HBA 7, HBD 2, PSA 102.02, QED 0.74
Compound (SMILES): Cc1nc(Nc2nc(=O)cc(-c3ccccc3)[nH]2)nc2cc3c(cc12)OCO3
InChIKey: LOGDNYKAEGZCSA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed as nuclear translocation by Western blot analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 373.37, ALogP 3.16, HBA 7, HBD 2, PSA 102.02, QED 0.57
Compound (SMILES): Cc1[nH]c(Nc2nc(C)c3cc4c(cc3n2)OCO4)nc(=O)c1Cc1ccccc1
InChIKey: FRHDYTGKPIRNTH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed as nuclear translocation by Western blot analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.43, ALogP 3.39, HBA 7, HBD 2, PSA 102.02, QED 0.54
Compound (SMILES): COc1ccc2c(c1)C(=O)C(CN1CCCCC1)CC2.Cl
InChIKey: IBNISTSUCLUCMO-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of C-terminal poly-His-tagged Escherichia coli MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 273.38, ALogP 2.93, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): COc1ccc2c(c1)C(=O)C(CN(C)C)CC2.Cl
InChIKey: SGKDKUMOERQPSW-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of C-terminal poly-His-tagged Escherichia coli MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 233.31, ALogP 2, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC1CC(CN(C)C)C(=O)c2ccccc21.Cl
InChIKey: QDABRDDIHBBCPR-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of C-terminal poly-His-tagged Escherichia coli MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 217.31, ALogP 2.55, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): Cc1cc(C)c2c(c1)C(=O)C(CN(C)C)CC2.Cl
InChIKey: JTDDTHWXBJOHMI-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of C-terminal poly-His-tagged Escherichia coli MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 231.34, ALogP 2.61, HBA 2, HBD 0, PSA 20.31, QED 0.78