lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)on2)cc1
InChIKey: MZBDCJWEXVZTQQ-AYEZKCMBSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 408.93, ALogP 5.74, HBA 4, HBD 0, PSA 38.5, QED 0.55
Compound (SMILES): Cc1cc2nc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)[nH]c2cc1C
InChIKey: ZONWPEAFLDQJPL-KKXYHZGYSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 379.94, ALogP 5.57, HBA 2, HBD 1, PSA 31.92, QED 0.63
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2C
InChIKey: VMITZEMDDZVHBZ-XNISGKROSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2
InChIKey: YBVYVIFNGYOFSX-MXYBEHONSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 293.79, ALogP 3.05, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1cc([C@H]2[C@@H](c3ccc(Cl)c(C)c3)C[C@@H]3CC[C@H]2N3C)on1
InChIKey: ZSEXNBSYJGXEIW-MGTHKWJCSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 330.86, ALogP 4.68, HBA 3, HBD 0, PSA 29.27, QED 0.8
Compound (SMILES): Cc1cc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccccc4)no2)N3C)ccc1Cl
InChIKey: QGJBJCQWBZDANK-WGWURMLHSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(Cl)c(C)c1)N2C
InChIKey: VMITZEMDDZVHBZ-UGQVUOCMSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(C)c(F)c1)N2
InChIKey: QDZIBQWKRRRXAL-VIRABCJISA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC(C)C)N3C)cc1
InChIKey: YKXMGNSTADTLNN-MLHJIOFPSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 301.43, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC2CCC2)N3C)cc1
InChIKey: LBLVIDUIWXYVNG-AITUJVMLSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 313.44, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCc1cc([C@H]2[C@@H](c3ccc(C)cc3)C[C@@H]3CC[C@H]2N3C)on1
InChIKey: JZWBQZKHNDUSFQ-XFKSJGNHSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 310.44, ALogP 4.28, HBA 3, HBD 0, PSA 29.27, QED 0.85
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccc(Cl)cc4)no2)N3C)cc1
InChIKey: MUVQRHMVRFZUGP-IKJKNFHUSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): COc1ccc(-c2cc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)on2)cc1
InChIKey: MZBDCJWEXVZTQQ-AYEZKCMBSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 408.93, ALogP 5.74, HBA 4, HBD 0, PSA 38.5, QED 0.55
Compound (SMILES): Cc1cc2nc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)[nH]c2cc1C
InChIKey: ZONWPEAFLDQJPL-KKXYHZGYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 379.94, ALogP 5.57, HBA 2, HBD 1, PSA 31.92, QED 0.63
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2C
InChIKey: VMITZEMDDZVHBZ-XNISGKROSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2
InChIKey: YBVYVIFNGYOFSX-MXYBEHONSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 293.79, ALogP 3.05, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1cc([C@H]2[C@@H](c3ccc(Cl)c(C)c3)C[C@@H]3CC[C@H]2N3C)on1
InChIKey: ZSEXNBSYJGXEIW-MGTHKWJCSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 330.86, ALogP 4.68, HBA 3, HBD 0, PSA 29.27, QED 0.8
Compound (SMILES): Cc1cc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccccc4)no2)N3C)ccc1Cl
InChIKey: QGJBJCQWBZDANK-WGWURMLHSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(Cl)c(C)c1)N2C
InChIKey: VMITZEMDDZVHBZ-UGQVUOCMSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(C)c(F)c1)N2
InChIKey: QDZIBQWKRRRXAL-VIRABCJISA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccc(Cl)cc4)no2)N3C)cc1
InChIKey: MUVQRHMVRFZUGP-IKJKNFHUSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC(C)C)N3C)cc1
InChIKey: YKXMGNSTADTLNN-MLHJIOFPSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 301.43, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC2CCC2)N3C)cc1
InChIKey: LBLVIDUIWXYVNG-AITUJVMLSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 313.44, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCc1cc([C@H]2[C@@H](c3ccc(C)cc3)C[C@@H]3CC[C@H]2N3C)on1
InChIKey: JZWBQZKHNDUSFQ-XFKSJGNHSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 310.44, ALogP 4.28, HBA 3, HBD 0, PSA 29.27, QED 0.85
Compound (SMILES): COc1ccc(-c2cc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)on2)cc1
InChIKey: MZBDCJWEXVZTQQ-AYEZKCMBSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 408.93, ALogP 5.74, HBA 4, HBD 0, PSA 38.5, QED 0.55
Compound (SMILES): Cc1cc2nc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)[nH]c2cc1C
InChIKey: ZONWPEAFLDQJPL-KKXYHZGYSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 379.94, ALogP 5.57, HBA 2, HBD 1, PSA 31.92, QED 0.63
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2C
InChIKey: VMITZEMDDZVHBZ-XNISGKROSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2
InChIKey: YBVYVIFNGYOFSX-MXYBEHONSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 293.79, ALogP 3.05, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1cc([C@H]2[C@@H](c3ccc(Cl)c(C)c3)C[C@@H]3CC[C@H]2N3C)on1
InChIKey: ZSEXNBSYJGXEIW-MGTHKWJCSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 330.86, ALogP 4.68, HBA 3, HBD 0, PSA 29.27, QED 0.8
Compound (SMILES): Cc1cc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccccc4)no2)N3C)ccc1Cl
InChIKey: QGJBJCQWBZDANK-WGWURMLHSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(Cl)c(C)c1)N2C
InChIKey: VMITZEMDDZVHBZ-UGQVUOCMSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(C)c(F)c1)N2
InChIKey: QDZIBQWKRRRXAL-VIRABCJISA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CCC1(c2ccc(CSc3ccc(C#C[Si](C)(C)C)cc3)cc2)Sc2ccccc2-n2cccc2C1=O
InChIKey: ZICXPVCUPZSRPI-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 537.83
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCC1CCCCC1)[C@@H](C)O)C(=O)O
InChIKey: APPLGLBBZPGQBX-OKSLILNBSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ3 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 528.65, ALogP 0.38, HBA 7, HBD 7, PSA 194.16, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)O
InChIKey: YEWGGJQZPIGESX-PREJHDKISA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 461.47, ALogP -3.37, HBA 8, HBD 8, PSA 251.24, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)O
InChIKey: BKXWOKWUYWQWND-HHKYUTTNSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 360.41, ALogP -2.07, HBA 6, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)O
InChIKey: SBSGEUBHXXHNBQ-RWRJDSDZSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 404.42, ALogP -2.62, HBA 7, HBD 7, PSA 208.15, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCC1CCCCC1)[C@@H](C)O)C(=O)O
InChIKey: BFQMAHJQYPUTAW-LWHBNQIPSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 572.66, ALogP -0.17, HBA 8, HBD 8, PSA 231.46, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NCCC1CCCCC1)[C@@H](C)O)C(=O)O
InChIKey: VEURJCLHYDUHII-OKSLILNBSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 527.66, ALogP -0.22, HBA 7, HBD 7, PSA 199.95, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NCCC1CCCCC1)[C@@H](C)O)C(=O)O
InChIKey: AHDIVQMUAPWRPL-LWHBNQIPSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 571.67, ALogP -0.77, HBA 8, HBD 8, PSA 237.25, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NCCC1CCCCC1)[C@@H](C)O)C(=O)O
InChIKey: DNBUGSJGXQUZHI-KWWJQKEASA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 470.61, ALogP 0.53, HBA 6, HBD 6, PSA 156.86, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NCCC1CCCCC1)[C@@H](C)O)C(=O)O
InChIKey: LWWNAOSECPVSOZ-SSGANFLRSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 514.62, ALogP -0.01, HBA 7, HBD 7, PSA 194.16, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1ccc2ccccc2c1)[C@@H](C)O)C(=O)O
InChIKey: CFXOTPMOVZBOSR-OLWWZTHPSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 616.67, ALogP 0.26, HBA 8, HBD 8, PSA 231.46, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1ccc(Cl)c(Cl)c1)[C@@H](C)O)C(=O)O
InChIKey: HZZSXRUPCNVCCP-AVRJIPIDSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 635.5, ALogP 0.41, HBA 8, HBD 8, PSA 231.46, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NCCc1ccc2ccccc2c1)[C@@H](C)O)C(=O)O
InChIKey: QRCFCQUGTHASOJ-NGAGVGIASA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 514.62, ALogP 0.96, HBA 6, HBD 6, PSA 156.86, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NCCc1ccc(Cl)c(Cl)c1)[C@@H](C)O)C(=O)O
InChIKey: HSOUWWPIGTVTAZ-YEAPKDELSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 533.45, ALogP 1.11, HBA 6, HBD 6, PSA 156.86, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCC12CC3CC(CC(C3)C1)C2)[C@@H](C)O)C(=O)O
InChIKey: NRUQVLGGFUPVOF-SPEQUKJNSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 566.7, ALogP 0.62, HBA 7, HBD 7, PSA 194.16, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCC1CC2CCC1C2)[C@@H](C)O)C(=O)O
InChIKey: SPSXGQDIJAFKPQ-LTIPZMNHSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 526.63, ALogP -0.16, HBA 7, HBD 7, PSA 194.16, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCC1CC2CCC1C2)[C@@H](C)O)C(=O)O
InChIKey: BQLARHIUYSAOHF-QKDVZYMOSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 540.66, ALogP 0.23, HBA 7, HBD 7, PSA 194.16, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCC1CCCCCC1)[C@@H](C)O)C(=O)O
InChIKey: YDFKAYXCBSTKHR-OKSLILNBSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 528.65, ALogP 0.38, HBA 7, HBD 7, PSA 194.16, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCC1CCCCCC1)[C@@H](C)O)C(=O)O
InChIKey: UDNHSVSPBAEXPM-KOLYYURTSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 542.67, ALogP 0.77, HBA 7, HBD 7, PSA 194.16, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1ccc(F)c(F)c1F)[C@@H](C)O)C(=O)O
InChIKey: GNIWGABHLSLATO-PVMQWSNJSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 576.57, ALogP 0.07, HBA 7, HBD 7, PSA 194.16, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCCc1ccc(F)c(F)c1F)[C@@H](C)O)C(=O)O
InChIKey: CLNFYZXZEPWINZ-ZTYQMOJCSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 590.6, ALogP 0.46, HBA 7, HBD 7, PSA 194.16, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCCc1ccc2ccccc2c1)[C@@H](C)O)C(=O)O
InChIKey: UQHFYOATKGJEBF-BRQKXJLLSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 586.69, ALogP 1.19, HBA 7, HBD 7, PSA 194.16, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1c2ccccc2cc2ccccc12)[C@@H](C)O)C(=O)O
InChIKey: PHJJJMRUGBXMNH-PGZSINSQSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 622.72, ALogP 1.95, HBA 7, HBD 7, PSA 194.16, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCCc1c2ccccc2cc2ccccc12)[C@@H](C)O)C(=O)O
InChIKey: WQNAIFKZOSUNID-LKJHYFBTSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 636.75, ALogP 2.34, HBA 7, HBD 7, PSA 194.16, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1ccc2ccc3cccc4ccc1c2c34)[C@@H](C)O)C(=O)O
InChIKey: XMTPXACLDZCBPY-SSKZLDDGSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 646.74, ALogP 2.55, HBA 7, HBD 7, PSA 194.16, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCCCc1ccc2ccc3cccc4ccc1c2c34)[C@@H](C)O)C(=O)O
InChIKey: JKZSRFKLNYPPDJ-HUUSFFTHSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 674.8, ALogP 3.33, HBA 7, HBD 7, PSA 194.16, QED 0.06
Compound (SMILES): CN[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: LOKBVOQPMLVOAY-WTNWGCMGSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 432.47, ALogP -1.97, HBA 7, HBD 7, PSA 194.16, QED 0.17
Compound (SMILES): CN[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=S)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: VDXQDDDGHXNQIL-WTNWGCMGSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 448.54, ALogP -1.16, HBA 7, HBD 7, PSA 177.09, QED 0.17
Compound (SMILES): CN[C@@H](CCC(=O)O)C(=S)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: PIHVBZSTKQZTFB-WTNWGCMGSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 448.54, ALogP -1.16, HBA 7, HBD 7, PSA 177.09, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=S)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCC1CCCCC1)[C@@H](C)O)C(=O)O
InChIKey: XVBZEYLAAISIDP-OKSLILNBSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 544.72, ALogP 1.18, HBA 7, HBD 7, PSA 177.09, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=S)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1ccc2ccccc2c1)[C@@H](C)O)C(=O)O
InChIKey: NISYTZQXMHYJCD-VFFNRDDGSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 588.73, ALogP 1.6, HBA 7, HBD 7, PSA 177.09, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=S)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1ccc(Cl)c(Cl)c1)[C@@H](C)O)C(=O)O
InChIKey: MQVRLOSWHOLIPR-QAJIRISXSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ2 domain by competitive fluorescence polarization assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 607.56, ALogP 1.76, HBA 7, HBD 7, PSA 177.09, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)O
InChIKey: VWOKOWYAFVGHDQ-WKLONVCASA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ1 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 418.45, ALogP -2.23, HBA 7, HBD 7, PSA 208.15, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1ccc2ccccc2c1)[C@@H](C)O)C(=O)O
InChIKey: BVNXVJDQOOZPCM-VFFNRDDGSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ3 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 572.66, ALogP 0.8, HBA 7, HBD 7, PSA 194.16, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1ccc(Cl)c(Cl)c1)[C@@H](C)O)C(=O)O
InChIKey: QVZKLLUMEYWUMT-QAJIRISXSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ3 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 591.49, ALogP 0.95, HBA 7, HBD 7, PSA 194.16, QED 0.15
Compound (SMILES): Cc1cc2nc(/C=C/c3nc4cc(C)c(C)cc4[nH]3)[nH]c2cc1C
InChIKey: JAWGKAWMDVYUQA-AATRIKPKSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3667.25 nM (pChEMBL 5.440000057220459)
Descriptors: MW 316.41, ALogP 4.84, HBA 2, HBD 2, PSA 57.36, QED 0.56
Compound (SMILES): N=C(N)c1ccc(-n2cc3cc(C(=N)N)ccc3n2)cc1
InChIKey: CYQQTCGLFBQQJR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 278.32, ALogP 1.59, HBA 4, HBD 4, PSA 117.56, QED 0.43
Compound (SMILES): N=C(N)c1ccc2[nH]c(/C=C/c3cc4ccc(C(=N)N)cc4o3)cc2c1
InChIKey: UVPXOVJOGVULBU-SNAWJCMRSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 343.39, ALogP 3.65, HBA 3, HBD 5, PSA 128.67, QED 0.29
Compound (SMILES): O=C(Nc1ccc(C2=NCCN2)cc1)c1cc2cc(C3=NCCN3)ccc2o1
InChIKey: HVBDSLZIDPYCFM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.42, ALogP 2.38, HBA 6, HBD 3, PSA 91.02, QED 0.65
Compound (SMILES): N=C(N)c1ccc2cc(/C=C/c3cc4ccc(C(=N)N)cc4o3)[nH]c2c1
InChIKey: OLRDLKHZEAEMCI-AATRIKPKSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 343.39, ALogP 3.65, HBA 3, HBD 5, PSA 128.67, QED 0.29
Compound (SMILES): O=C(Nc1ccc(C2=NCCN2)cc1)c1cc2ccc(C3=NCCN3)cc2[nH]1
InChIKey: DURFKUDGWFAYFH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 372.43, ALogP 2.12, HBA 5, HBD 4, PSA 93.67, QED 0.57
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2cc3ccc(C(=N)N)cc3o2)cc1
InChIKey: GZIDFTKFVLOWSR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.34, ALogP 2.25, HBA 4, HBD 5, PSA 141.98, QED 0.37
Compound (SMILES): O=C(Nc1ccc(C2=NCCN2)cc1)c1cc2ccc(C3=NCCN3)cc2o1
InChIKey: CJFUDTPVJOJIIZ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.42, ALogP 2.38, HBA 6, HBD 3, PSA 91.02, QED 0.65
Compound (SMILES): C(=C/c1cc2ccc(C3=NCCN3)cc2o1)\c1cc2ccc(C3=NCCN3)cc2o1
InChIKey: OWOUDNYVMQPZPL-AATRIKPKSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 396.45, ALogP 4.05, HBA 6, HBD 2, PSA 75.06, QED 0.55
Compound (SMILES): C(=C/c1cc2cc(C3=NCCN3)ccc2s1)\c1ccc(C2=NCCN2)cc1
InChIKey: JYUMQXUGMMDJIM-XVNBXDOJSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 372.5, ALogP 3.77, HBA 5, HBD 2, PSA 48.78, QED 0.73
Compound (SMILES): C(=C/c1cc2ccc(C3=NCCN3)cc2[nH]1)\c1ccc(C2=NCCN2)cc1
InChIKey: DKMOTYPZOLXDML-FPYGCLRLSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 355.45, ALogP 3.04, HBA 4, HBD 3, PSA 64.57, QED 0.67
Compound (SMILES): O=C(O)c1ccc(Cn2cc(-c3ccc(-c4ccccc4)cc3)nn2)c([N+](=O)[O-])c1
InChIKey: RCZYVGFQNYJZNR-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibition of Prostaglandin E2 synthase-1 in IL1-beta stimulated microsomal fraction of human A549 cell assessed as PGE2 level by RP-HPLC
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 400.39, ALogP 4.27, HBA 6, HBD 1, PSA 111.15, QED 0.38
Compound (SMILES): Oc1ccc(-c2ccc(-c3cn(CSc4ccccc4)nn3)cc2)cc1
InChIKey: AGYCMYUJQJYIOQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 359.45, ALogP 5.07, HBA 5, HBD 1, PSA 50.94, QED 0.51
Compound (SMILES): Oc1cccc(-c2ccc(-c3cn(CSc4ccccc4)nn3)cc2)c1
InChIKey: YUEWKJSWFAGEJD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 359.45, ALogP 5.07, HBA 5, HBD 1, PSA 50.94, QED 0.51
Compound (SMILES): c1ccc(CCCn2cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)nn2)cc1
InChIKey: JTFMFLAIQXJSOT-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibition of Prostaglandin E2 synthase-1 in IL1-beta stimulated microsomal fraction of human A549 cell assessed as PGE2 level by RP-HPLC
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.56, ALogP 7.55, HBA 3, HBD 0, PSA 30.71, QED 0.25
Compound (SMILES): O=C(OCc1cn(CSc2ccccc2)nn1)c1ccccc1
InChIKey: ZCKKMLHAEFAROR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 325.39, ALogP 3.38, HBA 6, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): Oc1ccc(-c2ccc(-c3cn(CCCc4ccccc4)nn3)cc2)cc1
InChIKey: NIXYIYZZGPOGPX-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibition of Prostaglandin E2 synthase-1 in IL1-beta stimulated microsomal fraction of human A549 cell assessed as PGE2 level by RP-HPLC
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.44, ALogP 4.95, HBA 4, HBD 1, PSA 50.94, QED 0.53
Compound (SMILES): c1ccc(CCCn2cc(-c3ccc(-c4ccccc4COc4cccc5ccccc45)cc3)nn2)cc1
InChIKey: NUNRKNTYZRETIF-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibition of Prostaglandin E2 synthase-1 in IL1-beta stimulated microsomal fraction of human A549 cell assessed as PGE2 level by RP-HPLC
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.63, ALogP 7.98, HBA 4, HBD 0, PSA 39.94, QED 0.2
Compound (SMILES): FC(F)(F)c1ccc(Cl)c(OCc2ccccc2-c2ccc(-c3cn(CCCc4ccccc4)nn3)cc2)c1
InChIKey: AZAUZIIJMGBZFF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli MV1190 by cell free assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 548.01, ALogP 8.5, HBA 4, HBD 0, PSA 39.94, QED 0.19
Compound (SMILES): Cc1ccccc1CCn1cc(-c2ccc(-c3ccccc3COc3cc(C(F)(F)F)ccc3Cl)cc2)nn1
InChIKey: KIXLHHCWCCWXPH-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibition of Prostaglandin E2 synthase-1 in IL1-beta stimulated microsomal fraction of human A549 cell assessed as PGE2 level by RP-HPLC
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 548.01, ALogP 8.41, HBA 4, HBD 0, PSA 39.94, QED 0.2
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)n2cc(-c3ccc(-c4ccccc4COc4cccc5ccccc45)cc3)nn2)cc1
InChIKey: WUZOZLVAEMEMLW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 561.62, ALogP 6.28, HBA 7, HBD 1, PSA 111.38, QED 0.23
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(-c4ccc(-c5cn(CCCc6ccccc6)nn5)cc4)cc3)cccc12
InChIKey: PEFYOGCDOOKRFD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 587.75, ALogP 7.26, HBA 6, HBD 1, PSA 80.12, QED 0.18
Compound (SMILES): Cc1ccccc1CCn1cc(-c2ccc(-c3ccccc3COc3cccc4ccccc34)cc2)nn1
InChIKey: PCQQGYOXKYHPCU-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibition of Prostaglandin E2 synthase-1 in IL1-beta stimulated microsomal fraction of human A549 cell assessed as PGE2 level by RP-HPLC
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.63, ALogP 7.9, HBA 4, HBD 0, PSA 39.94, QED 0.22
Compound (SMILES): O=Cc1ccc(-c2c(Cc3ccccc3)nnn2CSc2ccccc2)cc1
InChIKey: OYMAQWCXOHAWNM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 385.49, ALogP 5.1, HBA 5, HBD 0, PSA 47.78, QED 0.33
Compound (SMILES): Cc1ccccc1CCn1cc(-c2ccc(-c3ccc(N)cc3)cc2)nn1
InChIKey: MVIUPWZTNZFDLX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 354.46, ALogP 4.75, HBA 4, HBD 1, PSA 56.73, QED 0.53
Compound (SMILES): c1ccc(CCCn2cc(-c3ccc(-c4ccc(Oc5ccccc5)cc4)cc3)nn2)cc1
InChIKey: WIXOMYYERVEJAX-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibition of Prostaglandin E2 synthase-1 in IL1-beta stimulated microsomal fraction of human A549 cell assessed as PGE2 level by RP-HPLC
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 7.04, HBA 4, HBD 0, PSA 39.94, QED 0.26
Compound (SMILES): O=C(O)c1cc2cc(-c3ccccc3)ccc2n1O
InChIKey: RTQWCTDOAZOGRH-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDH-A using NADH as substrate after 5 mins by calorimetric assay relative to control
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 253.26, ALogP 3.24, HBA 3, HBD 2, PSA 62.46, QED 0.69
Compound (SMILES): O=C(O)c1cc2ccc(-c3ccccc3)cc2n1O
InChIKey: JPTIDBKFQSCJSC-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDH-A using NADH as substrate after 5 mins by calorimetric assay relative to control
Measurement: Ki = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 253.26, ALogP 3.24, HBA 3, HBD 2, PSA 62.46, QED 0.69
Compound (SMILES): O=C(O)c1cc2c(C(F)(F)F)cc(-c3ccccc3)cc2n1O
InChIKey: KGXDBNBXAPVUIM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDH-A using NADH as substrate after 5 mins by calorimetric assay relative to control
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.25, ALogP 4.26, HBA 3, HBD 2, PSA 62.46, QED 0.69
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC1=S
InChIKey: VZDIEMVRQWTFKY-GDNBJRDFSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 407.9, ALogP 4.67, HBA 5, HBD 1, PSA 70.75, QED 0.55
Compound (SMILES): CN(C)Cc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: DZUFTTMDQLYMBE-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 538.57, ALogP 5.13, HBA 5, HBD 2, PSA 83.56, QED 0.46
Compound (SMILES): CC(C)(N)c1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: GXEGTVQATHKFDH-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 538.57, ALogP 5.26, HBA 5, HBD 3, PSA 106.34, QED 0.41