lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(c2cnccc2F)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: LSJJGFNMKOEQBS-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 387.8, ALogP 3.27, HBA 6, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2cncc(F)c2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: TZPFLHIVLZVLGJ-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 387.8, ALogP 3.27, HBA 6, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2cncc(C#N)c2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: ULJHVEYTERUWJO-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 394.82, ALogP 3, HBA 7, HBD 0, PSA 96.93, QED 0.67
Compound (SMILES): C=CC(=O)N1CCCC1c1ccco1
InChIKey: ZUUFKTBKSJLWIP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl (unknown origin)
Measurement: Ki > 1250000 nM (pChEMBL 2.9030001163482666)
Descriptors: MW 191.23, ALogP 2.13, HBA 2, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): CCCC(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIKey: PYCBKUUFGVDPOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of c-Yes (unknown origin)
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 377.45, ALogP 4.3, HBA 6, HBD 4, PSA 107.62, QED 0.47
Compound (SMILES): O=C(CCCCCC(=O)N1CCC[C@@H]1c1ccco1)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIKey: DMXWTHVOLSODIU-RUZDIDTESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin)
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 568.68, ALogP 6.41, HBA 8, HBD 4, PSA 141.07, QED 0.14
Compound (SMILES): C[C@@H](NC(=O)CCCCCC(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1)c1ccco1
InChIKey: VKMLXLHRFKTEPP-LJQANCHMSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 542.64, ALogP 5.92, HBA 8, HBD 5, PSA 149.86, QED 0.12
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4ccccn4)cc3)CC2)c1
InChIKey: IORXBTIJLGQAEJ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 401.47, ALogP 3.36, HBA 4, HBD 0, PSA 62.74, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4ccccn4)cc3)CC2)cc1
InChIKey: DUPLFQNVORQYIK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 1156 nM (pChEMBL 5.940000057220459)
Descriptors: MW 427.55, ALogP 4.64, HBA 3, HBD 0, PSA 53.51, QED 0.61
Compound (SMILES): CN(C)c1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4ccccn4)cc3)CC2)c1
InChIKey: SIEDNESTWKNLEJ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 414.51, ALogP 3.41, HBA 4, HBD 0, PSA 56.75, QED 0.66
Compound (SMILES): O=C(c1ccc(-c2cccnc2)cc1)N1CCN(C(=O)c2cccc(F)c2)CC1
InChIKey: BYQSNNVPDUUJAX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 389.43, ALogP 3.49, HBA 3, HBD 0, PSA 53.51, QED 0.69
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4cccnc4)cc3)CC2)c1
InChIKey: QPTHLYOBUWMTIW-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 60670 nM (pChEMBL 4.21999979019165)
Descriptors: MW 401.47, ALogP 3.36, HBA 4, HBD 0, PSA 62.74, QED 0.67
Compound (SMILES): CN(C)c1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4cccnc4)cc3)CC2)c1
InChIKey: QLYLXLMGINIGNP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 10220 nM (pChEMBL 4.989999771118164)
Descriptors: MW 414.51, ALogP 3.41, HBA 4, HBD 0, PSA 56.75, QED 0.66
Compound (SMILES): Cc1ccnc(-c2ccc(C(=O)N3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)cc2)c1
InChIKey: BJBTYWHXCARYTA-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 453.46, ALogP 4.67, HBA 3, HBD 0, PSA 53.51, QED 0.58
Compound (SMILES): Cc1ccnc(-c2ccc(C(=O)N3CCN(C(=O)c4cccc(F)c4)CC3)cc2)c1
InChIKey: VTRLXZXATXYBRA-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 63300 nM (pChEMBL 4.199999809265137)
Descriptors: MW 403.46, ALogP 3.79, HBA 3, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4cc(C)ccn4)cc3)CC2)c1
InChIKey: CNUQKCFZQUWMFJ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 415.49, ALogP 3.66, HBA 4, HBD 0, PSA 62.74, QED 0.65
Compound (SMILES): Cc1ccnc(-c2ccc(C(=O)N3CCN(C(=O)c4cccc(N(C)C)c4)CC3)cc2)c1
InChIKey: SLRKNQBIECNAAP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 19070 nM (pChEMBL 4.71999979019165)
Descriptors: MW 428.54, ALogP 3.72, HBA 4, HBD 0, PSA 56.75, QED 0.64
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4ccc(C)nc4)cc3)CC2)c1
InChIKey: GPBIUFSBAGPHFC-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 415.49, ALogP 3.66, HBA 4, HBD 0, PSA 62.74, QED 0.65
Compound (SMILES): O=C(c1ccc(-c2cccs2)cc1)N1CCN(C(=O)c2cccc(F)c2)CC1
InChIKey: LBBWEMZHJDSYTR-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.47, ALogP 4.15, HBA 3, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4cccs4)cc3)CC2)c1
InChIKey: UBKUVHPSYNJMBM-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 89700 nM (pChEMBL 4.050000190734863)
Descriptors: MW 406.51, ALogP 4.02, HBA 4, HBD 0, PSA 49.85, QED 0.66
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2ccc(-c3cccs3)cc2)CC1
InChIKey: BFSMWDPRHAHFSS-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 455.38, ALogP 4.78, HBA 3, HBD 0, PSA 40.62, QED 0.57
Compound (SMILES): CN(C)c1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4cccs4)cc3)CC2)c1
InChIKey: OGRGVSAACLPSGE-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 419.55, ALogP 4.08, HBA 4, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4nccs4)cc3)CC2)c1
InChIKey: KCPUHXYDPHVBQZ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 407.5, ALogP 3.42, HBA 5, HBD 0, PSA 62.74, QED 0.66
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2ccc(-c3nccs3)cc2)CC1
InChIKey: ULMWPPWTYJYKFS-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 456.37, ALogP 4.17, HBA 4, HBD 0, PSA 53.51, QED 0.59
Compound (SMILES): CN(C)c1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4nccs4)cc3)CC2)c1
InChIKey: ISYYQVFVJNYTJG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 1837 nM (pChEMBL 5.739999771118164)
Descriptors: MW 420.54, ALogP 3.47, HBA 5, HBD 0, PSA 56.75, QED 0.65
Compound (SMILES): CC(CCOC(=O)N(C)C)N(C)CC(O)Cc1ccccc1
InChIKey: PXCIIAJSUSWLSD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 308.42, ALogP 2, HBA 4, HBD 1, PSA 53.01, QED 0.8
Compound (SMILES): CNC(=O)OCCC(C)N(C)CCc1ccccc1
InChIKey: RCAMFZAJXYGQOE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 264.37, ALogP 2.3, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CNC(=O)OCCC(C)N(C)CCCc1ccccc1
InChIKey: SOYHHVDLCFHOGD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 278.4, ALogP 2.69, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CN(C)C(=O)OCCC(CCCc1ccccc1)N(C)C
InChIKey: DYONOBMIBQRDPV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 292.42, ALogP 3.03, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CN(C)C(=O)OCCC(CCCCc1ccccc1)N(C)C
InChIKey: NMEPPBFOUHRVDE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 306.45, ALogP 3.42, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CN(C)C(=O)OCCC(CCCCCc1ccccc1)N(C)C
InChIKey: NNEJPWXAQWMXIK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 320.48, ALogP 3.81, HBA 3, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): CN(C)C(=O)OCCC(CCC(O)c1ccccc1)N(C)C
InChIKey: UKDDGECBQDAWQV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 308.42, ALogP 2.52, HBA 4, HBD 1, PSA 53.01, QED 0.8
Compound (SMILES): CN(C)C(=O)OCCC(COc1ccccc1)N(C)C
InChIKey: RBURVZGCEZMEJN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 280.37, ALogP 2.08, HBA 4, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): CN(C)C(=O)OCCC(COc1ccc(F)cc1)N(C)C
InChIKey: GYGPLTDRQGXSGE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 298.36, ALogP 2.22, HBA 4, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): CN(C)C(=O)OCCC(COc1ccccn1)N(C)C
InChIKey: QWIKKUDWSUUIOM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 281.36, ALogP 1.48, HBA 5, HBD 0, PSA 54.9, QED 0.76
Compound (SMILES): CN(C)C(=O)OCCC(COCc1ccccc1)N(C)C
InChIKey: LQCPFWLAQSKAJV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 294.39, ALogP 2.22, HBA 4, HBD 0, PSA 42.01, QED 0.74
Compound (SMILES): CN(C)C(=O)OCCC(COc1nccs1)N(C)C
InChIKey: PWUDNIPBEDCJJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 287.38, ALogP 1.54, HBA 6, HBD 0, PSA 54.9, QED 0.76
Compound (SMILES): CNC(=O)OCCC(CCc1ccccc1)N(C)C
InChIKey: GZKKEWGBUYVYBW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 264.37, ALogP 2.3, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CNC(=O)OCCC(CCCc1ccccc1)N(C)C
InChIKey: ALBLPWJXHPQGKN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 278.4, ALogP 2.69, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CNC(=O)OCCC(CCCCc1ccccc1)N(C)C
InChIKey: ACNLECJOXSDIBM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 292.42, ALogP 3.08, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): CNC(=O)OCCC(CCCCCc1ccccc1)N(C)C
InChIKey: WHVOFYINXGCBRX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 306.45, ALogP 3.47, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CNC(=O)OCCC(CCC(O)c1ccccc1)N(C)C
InChIKey: BUPRKMYOOYIBQI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 294.39, ALogP 2.18, HBA 4, HBD 2, PSA 61.8, QED 0.77
Compound (SMILES): CN(C)C(CCCCc1ccccc1)CCOc1nccn1C
InChIKey: XKDTURNZGVJVOY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 315.46, ALogP 3.53, HBA 4, HBD 0, PSA 30.29, QED 0.63
Compound (SMILES): Brc1ccc(N2CCCN(CCCc3ccccc3)CC2)cn1
InChIKey: WBLACFOSJFPURQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 374.33, ALogP 3.99, HBA 3, HBD 0, PSA 19.37, QED 0.74
Compound (SMILES): C(=C/N1CCCN(c2cccnc2)CC1)\c1ccccc1
InChIKey: FNGPCWYJKWVJJO-UKTHLTGXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 279.39, ALogP 3.26, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): c1ccc(CN2CCCN(c3cccnc3)CC2)cc1
InChIKey: KZNRJQVKHPDDHZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 267.38, ALogP 2.79, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): c1ccc(CCN2CCCN(c3cccnc3)CC2)cc1
InChIKey: QVPDKBPMFZEUOG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 281.4, ALogP 2.84, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): c1ccc(CCCN2CCCN(c3cccnc3)CC2)cc1
InChIKey: WNGIIBVCLYQVAL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 295.43, ALogP 3.23, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): Brc1cccc(CCN2CCCN(c3cccnc3)CC2)c1
InChIKey: VINLHTQMFPOGEI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 360.3, ALogP 3.6, HBA 3, HBD 0, PSA 19.37, QED 0.83
Compound (SMILES): c1ccc(CN2CCN(c3cccnc3)CC2)cc1
InChIKey: GHFQXANVSSWKIN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 253.35, ALogP 2.4, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): C=CCc1ccc(OC)c(-c2cc(N)c(O)c(CC=C)c2)c1
InChIKey: UYYJIRFNGXDWLQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Allosteric modulation of GABAAalpha1beta2gamma2s receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride current by two-microelectrode voltage-clamp method
Measurement: EC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 295.38, ALogP 4.11, HBA 3, HBD 2, PSA 55.48, QED 0.48
Compound (SMILES): C=CCc1ccc(OCC)c(-c2cc(N)c(O)c(CC=C)c2)c1
InChIKey: XLTUOJOTYDWBGU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Allosteric modulation of GABAAalpha1beta2gamma2s receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride current by two-microelectrode voltage-clamp method
Measurement: EC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 309.41, ALogP 4.5, HBA 3, HBD 2, PSA 55.48, QED 0.45
Compound (SMILES): CCCc1ccc(OC)c(-c2cc(N)c(O)c(CCC)c2)c1
InChIKey: WQYFFQZUIWFUCN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Allosteric modulation of GABAAalpha1beta2gamma2s receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride current by two-microelectrode voltage-clamp method
Measurement: EC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.41, ALogP 4.56, HBA 3, HBD 2, PSA 55.48, QED 0.61
Compound (SMILES): CCCc1ccc(OC)c(-c2cc(CCC)c(O)c(NC(C)=O)c2)c1
InChIKey: RWCVGNCJJUTUBU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Allosteric modulation of GABAAalpha1beta2gamma2s receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride current by two-microelectrode voltage-clamp method
Measurement: EC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 341.45, ALogP 4.93, HBA 3, HBD 2, PSA 58.56, QED 0.7
Compound (SMILES): CCCc1cc(NC(C)=O)c(O)c(-c2ccc(OCC)c(CCC)c2)c1
InChIKey: LFJUSHODTNRHLQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Allosteric modulation of GABAAalpha1beta2gamma2s receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride current by two-microelectrode voltage-clamp method
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 355.48, ALogP 5.32, HBA 3, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): CCCc1ccc(OCC)c(-c2cc(N)c(O)c(CCC)c2)c1
InChIKey: DUZPUNBLJVYZTA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Allosteric modulation of GABAAalpha1beta2gamma2s receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride current by two-microelectrode voltage-clamp method
Measurement: EC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 313.44, ALogP 4.95, HBA 3, HBD 2, PSA 55.48, QED 0.56
Compound (SMILES): CCCc1cc(N)c(O)c(-c2ccc(OCC)c(CCC)c2)c1
InChIKey: QNBJKNADRFPYRD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Allosteric modulation of GABAAalpha1beta2gamma2s receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride current by two-microelectrode voltage-clamp method
Measurement: EC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 313.44, ALogP 4.95, HBA 3, HBD 2, PSA 55.48, QED 0.56
Compound (SMILES): COc1ccc(CC(=O)NCc2ccc(O)c(O)c2)cc1
InChIKey: SYPVFNUGDKGXDM-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 287.31, ALogP 1.97, HBA 4, HBD 3, PSA 78.79, QED 0.73
Compound (SMILES): CC(C)C(=O)NCc1ccc(O)c(O)c1
InChIKey: PKCYTKVMMHCWSB-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 209.25, ALogP 1.37, HBA 3, HBD 3, PSA 69.56, QED 0.66
Compound (SMILES): N#Cc1cccc(CC(=O)NCc2ccc(O)c(O)c2)c1
InChIKey: NRRPDUYQDIZFRK-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.3, ALogP 1.83, HBA 4, HBD 3, PSA 93.35, QED 0.75
Compound (SMILES): O=C(Cc1cccnc1)NCc1ccc(O)c(O)c1
InChIKey: XWJJUQFYROYLTP-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 258.28, ALogP 1.35, HBA 4, HBD 3, PSA 82.45, QED 0.72
Compound (SMILES): O=C(Cc1ccc(N2CCOCC2)cc1)NCc1ccc(O)c(O)c1
InChIKey: HAEOPMKCJVQCFY-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.4, ALogP 1.79, HBA 5, HBD 3, PSA 82.03, QED 0.72
Compound (SMILES): CC(=O)N1CCN(CC(=O)NCc2ccc(O)c(O)c2)CC1
InChIKey: PNUYRIZHVUOAPQ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP -0.12, HBA 5, HBD 3, PSA 93.11, QED 0.67
Compound (SMILES): O=C(NCc1ccc(O)c(O)c1)C1CCN(Cc2ccc(F)cc2)CC1
InChIKey: UBCSZHOFNUWLPK-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 358.41, ALogP 2.77, HBA 4, HBD 3, PSA 72.8, QED 0.72
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)N1CCc2cc(O)c(O)cc2C1
InChIKey: CBVITGDNHNYZMO-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.22, ALogP 3.53, HBA 3, HBD 2, PSA 60.77, QED 0.81
Compound (SMILES): CN(Cc1ccc(O)c(O)c1)C(=O)Cc1ccc(Cl)cc1Cl
InChIKey: YUOJMERZKOZLBW-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 340.21, ALogP 3.61, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(O)c(O)c1Cl
InChIKey: XLLQRLJMQHOODC-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.62, ALogP 3.92, HBA 3, HBD 3, PSA 69.56, QED 0.72
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)NCc1cc(O)c(O)cc1F
InChIKey: WVJRXDOWEGCLEP-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.17, ALogP 3.4, HBA 3, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): O=S(=O)(Cc1ccc(Cl)cc1Cl)NCc1ccc(O)c(O)c1
InChIKey: QZTIBQFCURWXAA-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 362.23, ALogP 3.02, HBA 4, HBD 3, PSA 86.63, QED 0.71
Compound (SMILES): O=C(Cc1ccc(O)c(O)c1)NCc1ccc(Cl)cc1Cl
InChIKey: VBKNQUDBGKMDEZ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 326.18, ALogP 3.26, HBA 3, HBD 3, PSA 69.56, QED 0.76
Compound (SMILES): O=C(NCc1ccc(O)c(O)c1)Nc1ccc(Cl)cc1
InChIKey: CCDOERLDZIKXEB-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 292.72, ALogP 3.07, HBA 3, HBD 4, PSA 81.59, QED 0.66
Compound (SMILES): O=C1N(Cc2ccc(Cl)cc2)CCN1Cc1ccc(O)c(O)c1
InChIKey: FGENBBAUPSSQBB-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 332.79, ALogP 3.19, HBA 3, HBD 2, PSA 64.01, QED 0.85
Compound (SMILES): Oc1ccc(Cc2nc(-c3ccc(Cl)cc3)no2)cc1O
InChIKey: WCHKPUNLFUXURP-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 302.72, ALogP 3.39, HBA 5, HBD 2, PSA 79.38, QED 0.72
Compound (SMILES): Oc1ccc(-c2nc(Cc3ccc(Cl)cc3)no2)cc1O
InChIKey: SYZDUPIRDKISOW-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 302.72, ALogP 3.39, HBA 5, HBD 2, PSA 79.38, QED 0.72
Compound (SMILES): O=c1[nH]cc(-c2cccc(-n3cccn3)c2)cc1O
InChIKey: WKSYZDHYXKYPSG-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 253.26, ALogP 1.93, HBA 4, HBD 2, PSA 70.91, QED 0.73
Compound (SMILES): O=c1[nH]cc(-c2ccc(F)c(Cl)c2)cc1O
InChIKey: KLZFNBXYOSUWEZ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 239.63, ALogP 2.54, HBA 2, HBD 2, PSA 53.09, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(-c2c[nH]c(=O)c(O)c2)cc1
InChIKey: SATGNVDJCGBGLI-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 244.25, ALogP 1.71, HBA 3, HBD 3, PSA 82.19, QED 0.75
Compound (SMILES): Cn1ncc2ccc(-c3c[nH]c(=O)c(O)c3)cc21
InChIKey: MRMIGMPCNCOOCV-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 241.25, ALogP 1.63, HBA 4, HBD 2, PSA 70.91, QED 0.68
Compound (SMILES): Cn1cc(-c2ccc(F)cc2)cc(O)c1=O
InChIKey: KKWSGDOGTQHPLH-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.22, ALogP 1.9, HBA 3, HBD 1, PSA 42.23, QED 0.8
Compound (SMILES): Cc1cccc(NCC(=O)N/N=C/c2cc(Br)c(O)c(O)c2Br)c1
InChIKey: MLZKEZMNFXKOSD-IFRROFPPSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 457.12, ALogP 3.49, HBA 5, HBD 4, PSA 93.95, QED 0.31
Compound (SMILES): O=c1[nH]cc(Br)cc1O
InChIKey: KXBXUHWCODHRHK-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 190, ALogP 0.84, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)NCc1c[nH]c(=O)c(O)c1
InChIKey: PFHHABHGGIZPKH-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 327.17, ALogP 2.25, HBA 3, HBD 3, PSA 82.19, QED 0.81
Compound (SMILES): COC(=O)c1nc(-c2ccccc2)[nH]c(=O)c1O
InChIKey: BRHZBRCRKPOREU-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 246.22, ALogP 0.93, HBA 5, HBD 2, PSA 92.28, QED 0.77
Compound (SMILES): CNC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: MAOSMWFVKCTXKC-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 251.27, ALogP 0.56, HBA 5, HBD 3, PSA 95.08, QED 0.73
Compound (SMILES): CCCNC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: ALUPPRVCIAFOBK-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 279.32, ALogP 1.34, HBA 5, HBD 3, PSA 95.08, QED 0.79
Compound (SMILES): O=C(NCCO)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: WOXDJSYJQCOUFI-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 281.29, ALogP -0.07, HBA 6, HBD 4, PSA 115.31, QED 0.63
Compound (SMILES): O=C(c1nc(-c2cccs2)[nH]c(=O)c1O)N1CCCC1
InChIKey: SWLZASQLUKMKPC-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 291.33, ALogP 1.44, HBA 5, HBD 2, PSA 86.29, QED 0.88
Compound (SMILES): CCC(C)NC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: VHPLAPYKPDNJDR-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 293.35, ALogP 1.73, HBA 5, HBD 3, PSA 95.08, QED 0.8
Compound (SMILES): CC(C)CCNC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: NTGFUEWACPUNSW-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.38, ALogP 1.98, HBA 5, HBD 3, PSA 95.08, QED 0.79
Compound (SMILES): CC(=O)NCCNC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: ALUVCLPPWQSXKB-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 322.35, ALogP 0.07, HBA 6, HBD 4, PSA 124.18, QED 0.58
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: LRYHVHKXKKFQHY-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 331.33, ALogP 2.6, HBA 5, HBD 3, PSA 95.08, QED 0.69
Compound (SMILES): O=C(Nc1cccnc1)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: FNXLGHXWYRMSSR-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 314.33, ALogP 1.85, HBA 6, HBD 3, PSA 107.97, QED 0.68
Compound (SMILES): O=C(NCCN1CCOCC1)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: GLTQZHKFZSMSLI-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 350.4, ALogP 0.27, HBA 7, HBD 3, PSA 107.55, QED 0.71
Compound (SMILES): CC(C)CCNC(=O)c1nc(-c2ccc(CN3CCOCC3)cc2)[nH]c(=O)c1O
InChIKey: DRIMKGJHOXRCIC-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 400.48, ALogP 1.75, HBA 6, HBD 3, PSA 107.55, QED 0.65
Compound (SMILES): CC(C)CCNC(=O)c1nc(-c2ccc(CN(C)C)cc2)[nH]c(=O)c1O
InChIKey: BUCBZUFRICFSOI-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 358.44, ALogP 1.98, HBA 5, HBD 3, PSA 98.32, QED 0.7
Compound (SMILES): CC(C)CCNC(=O)c1nc(C2CCCCN2)[nH]c(=O)c1O
InChIKey: KVBUWUQGKUGKGO-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.38, ALogP 1.07, HBA 5, HBD 4, PSA 107.11, QED 0.65
Compound (SMILES): CC(C)CCNC(=O)c1nc(C2CCCCN2C)[nH]c(=O)c1O
InChIKey: MGMPIAQXIRSXOC-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 322.41, ALogP 1.41, HBA 5, HBD 3, PSA 98.32, QED 0.76
Compound (SMILES): CC(C)CCNC(=O)c1nc(C2CCCN(C)C2)[nH]c(=O)c1O
InChIKey: IPGCPBKEEVZCDW-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.41, ALogP 1.06, HBA 5, HBD 3, PSA 98.32, QED 0.75
Compound (SMILES): CC(C)CCNC(=O)c1nc(C2CCN(C)CC2)[nH]c(=O)c1O
InChIKey: PDDINBGOEIALGH-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 322.41, ALogP 1.06, HBA 5, HBD 3, PSA 98.32, QED 0.75
Compound (SMILES): CNC(=O)OCCC(C)N(C)CCc1ccccc1
InChIKey: RCAMFZAJXYGQOE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 264.37, ALogP 2.3, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CNC(=O)OCCC(C)N(C)CCCc1ccccc1
InChIKey: SOYHHVDLCFHOGD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 278.4, ALogP 2.69, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CN(C)C(=O)OCCC(CCCc1ccccc1)N(C)C
InChIKey: DYONOBMIBQRDPV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 292.42, ALogP 3.03, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CN(C)C(=O)OCCC(CCCCc1ccccc1)N(C)C
InChIKey: NMEPPBFOUHRVDE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 306.45, ALogP 3.42, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CN(C)C(=O)OCCC(CCCCCc1ccccc1)N(C)C
InChIKey: NNEJPWXAQWMXIK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 320.48, ALogP 3.81, HBA 3, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): CN(C)C(=O)OCCC(CCC(O)c1ccccc1)N(C)C
InChIKey: UKDDGECBQDAWQV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 308.42, ALogP 2.52, HBA 4, HBD 1, PSA 53.01, QED 0.8
Compound (SMILES): CN(C)C(=O)OCCC(COCc1ccccc1)N(C)C
InChIKey: LQCPFWLAQSKAJV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 294.39, ALogP 2.22, HBA 4, HBD 0, PSA 42.01, QED 0.74
Compound (SMILES): CN(C)C(=O)OCCC(COc1nccs1)N(C)C
InChIKey: PWUDNIPBEDCJJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 287.38, ALogP 1.54, HBA 6, HBD 0, PSA 54.9, QED 0.76
Compound (SMILES): CNC(=O)OCCC(CCc1ccccc1)N(C)C
InChIKey: GZKKEWGBUYVYBW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 264.37, ALogP 2.3, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CNC(=O)OCCC(CCCc1ccccc1)N(C)C
InChIKey: ALBLPWJXHPQGKN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.4, ALogP 2.69, HBA 3, HBD 1, PSA 41.57, QED 0.79