lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1cc(F)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: MIGRCVKCYRSMJT-ASPPJSJRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRV1 expressed in CHO cells by competitive binding assay
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 646.71, ALogP 4.88, HBA 9, HBD 2, PSA 120.75, QED 0.31
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1cc(Cl)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: VHFIDAQJUZEWTP-ASPPJSJRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRV1 expressed in CHO cells by competitive binding assay
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 663.16, ALogP 5.4, HBA 9, HBD 2, PSA 120.75, QED 0.28
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1cc(Br)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: MBMZADWRZSRUBN-ASPPJSJRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRV1 expressed in CHO cells by competitive binding assay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 707.61, ALogP 5.51, HBA 9, HBD 2, PSA 120.75, QED 0.27
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1cc(Br)c(OC(C)=O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: SMZYDVXZMAZKBQ-IGDCQTSPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRV1 expressed in CHO cells by competitive binding assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 749.65, ALogP 5.73, HBA 10, HBD 1, PSA 126.82, QED 0.19
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1cc(Br)cc(Br)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: HIDNRZRSVUEPIG-JPOOWHRWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRV1 expressed in CHO cells by competitive binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 740.49, ALogP 6.56, HBA 7, HBD 1, PSA 91.29, QED 0.25
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1ccc(N)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: SNPANJIXYQFRNW-XSOHGINVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRV1 expressed in CHO cells by competitive binding assay
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 627.73, ALogP 4.62, HBA 9, HBD 2, PSA 126.54, QED 0.24
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1cc(F)c(N)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: SLEPRHYXCLNRGY-ASPPJSJRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRV1 expressed in CHO cells by competitive binding assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 645.72, ALogP 4.76, HBA 9, HBD 2, PSA 126.54, QED 0.24
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1cc(Cl)c(N)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: KDZNVUITNIZHCQ-ASPPJSJRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRV1 expressed in CHO cells by competitive binding assay
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 662.18, ALogP 5.27, HBA 9, HBD 2, PSA 126.54, QED 0.22
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1cc(Br)c(N)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: PGBHVCLKQUKOIS-ASPPJSJRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRV1 expressed in CHO cells by competitive binding assay
Measurement: Ki = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 706.63, ALogP 5.38, HBA 9, HBD 2, PSA 126.54, QED 0.21
Compound (SMILES): O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)c1cc(-c2ccc(OC(F)(F)F)cc2)cs1
InChIKey: NUQXNRQZJKOMGW-MQMHXKEQSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP-12 catalytic domain
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 427.44, ALogP 4.93, HBA 4, HBD 2, PSA 75.63, QED 0.69
Compound (SMILES): O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)c1cc(-c2ccc(OC(F)(F)F)cc2)ns1
InChIKey: XLLNHFSBTKONDM-AULYBMBSSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP-12 catalytic domain
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 428.43, ALogP 4.33, HBA 5, HBD 2, PSA 88.52, QED 0.72
Compound (SMILES): O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)c1cc(-c2ccc(OC(F)(F)F)cc2)sn1
InChIKey: JDXMRLUMLAYKFA-AULYBMBSSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP-12 catalytic domain
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 428.43, ALogP 4.33, HBA 5, HBD 2, PSA 88.52, QED 0.72
Compound (SMILES): O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)c1cc(-c2ccc(OC(F)(F)F)cc2)c(F)s1
InChIKey: LRWQFBOGOQUNGX-AULYBMBSSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP-12 catalytic domain
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 445.43, ALogP 5.07, HBA 4, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)c(F)s1)c1ccccc1
InChIKey: ZWTCEEUJIZBEBZ-MRXNPFEDSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP-12 catalytic domain
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.41, ALogP 5.4, HBA 4, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): NC(=O)C[C@@H](NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)c(F)s1)c1ccccc1
InChIKey: CWBWNBWJSLNHOL-MRXNPFEDSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP-12 catalytic domain
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 452.43, ALogP 4.8, HBA 4, HBD 2, PSA 81.42, QED 0.51
Compound (SMILES): CC(=O)c1ccc(-c2ccc(-c3cc(C(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)sc3F)cc2)cc1
InChIKey: CXXAQJLJHAAUEJ-VVOJOOEHSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP-12 catalytic domain
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 479.57, ALogP 6.04, HBA 4, HBD 2, PSA 83.47, QED 0.4
Compound (SMILES): CC(=O)c1ccc(-c2ccc(-c3cc(C(=O)N[C@H](CC(=O)O)c4ccccc4)sc3F)cc2)cc1
InChIKey: ZRKGOWPEUYUOLZ-XMMPIXPASA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP-12 catalytic domain
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 487.55, ALogP 6.37, HBA 4, HBD 2, PSA 83.47, QED 0.28
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1cc(-c2ccc(-c3ccncc3)cc2)c(F)s1)c1ccccc1
InChIKey: HQJSUGYBAHKYEJ-OAQYLSRUSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP-12 catalytic domain
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 446.5, ALogP 5.56, HBA 4, HBD 2, PSA 79.29, QED 0.39
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2Cc1ccccc1
InChIKey: LCHKHDDJQCHYKT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 289.29, ALogP 2.1, HBA 5, HBD 0, PSA 64.85, QED 0.57
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@H](COCc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: HEMFWPJCESMEDL-QBPLJRLLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 842.07, ALogP 5.37, HBA 8, HBD 5, PSA 183.24, QED 0.07
Compound (SMILES): CC(C)S[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)C(C)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C)C(=O)NCc1ccccc1
InChIKey: MFTIFCUQYSAMLU-FMLRHLGWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 796.03, ALogP 4.13, HBA 9, HBD 5, PSA 183.24, QED 0.16
Compound (SMILES): CC(C)S[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C)C(=O)NCc1ccccc1
InChIKey: FORMHTPKYXAYSB-SPHURBIESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 858.1, ALogP 5.15, HBA 9, HBD 5, PSA 183.24, QED 0.11
Compound (SMILES): CC(C)CNC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C
InChIKey: NUOROLSRIMMSEX-WUPFMNCUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 692.88, ALogP 4.03, HBA 7, HBD 4, PSA 154.14, QED 0.25
Compound (SMILES): CNC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C
InChIKey: BXMWIRLJJNVREQ-PFDUYEAOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 650.8, ALogP 3, HBA 7, HBD 4, PSA 154.14, QED 0.29
Compound (SMILES): COc1ccc(C2NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C(C)C)COCc3cccc2c3)cc1
InChIKey: NXLITCKBWIAXEQ-QPMRDEQLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 722.91, ALogP 4.03, HBA 8, HBD 4, PSA 163.37, QED 0.23
Compound (SMILES): COCCCC1NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C(C)C)COCc2cccc1c2
InChIKey: FUEBVLZNNDKTAY-IPDPXPSLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 688.89, ALogP 3.4, HBA 8, HBD 4, PSA 163.37, QED 0.23
Compound (SMILES): COCCOC1NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C(C)C)COCc2cccc1c2
InChIKey: PVPCBXKRPVESEX-LMDNDRLDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 690.86, ALogP 2.6, HBA 9, HBD 4, PSA 172.6, QED 0.23
Compound (SMILES): COCCOC1CCCc2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C(C)C)COCc2cccc1c2
InChIKey: KSBWLAGPKYTNIN-WUPFMNCUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 689.92, ALogP 4.23, HBA 8, HBD 3, PSA 143.5, QED 0.27
Compound (SMILES): c1ccc(-c2cccc(O[C@@H]3C[C@H]4CC[C@@H](C3)N4)n2)cc1
InChIKey: OTYQXOHDRTWMJY-MUJYYYPQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenalin reuptake at NET expressed in MDCK cells scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 280.37, ALogP 3.41, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): c1ccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: HQWOOKZKFBMBCD-PTEHBNRSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenalin reuptake at NET expressed in MDCK cells scintillation counting
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 203.29, ALogP 2.35, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](Oc1ccccc1)C2
InChIKey: SYNKGZURWSKSDC-DABQJJPHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenalin reuptake at NET expressed in MDCK cells scintillation counting
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 217.31, ALogP 2.69, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): Clc1ccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: NUQHQIXAXZDZPW-PTEHBNRSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenalin reuptake at NET expressed in MDCK cells scintillation counting
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 237.73, ALogP 3, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Clc1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: CEJARUPLPSANRD-PTEHBNRSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenalin reuptake at NET expressed in MDCK cells scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 237.73, ALogP 3, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Clc1ccccc1O[C@@H]1C[C@H]2CC[C@@H](C1)N2
InChIKey: MJWXDPDEDHUUJV-JGPRNRPPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenalin reuptake at NET expressed in MDCK cells scintillation counting
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 237.73, ALogP 3, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Brc1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: PICCBNDESXQSTL-PTEHBNRSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenalin reuptake at NET expressed in MDCK cells scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 282.18, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Ic1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: LXIOTZOSBNBEKN-PTEHBNRSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenalin reuptake at NET expressed in MDCK cells scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 329.18, ALogP 2.95, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Fc1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: XWDJHMXLIXWQGQ-PTEHBNRSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenalin reuptake at NET expressed in MDCK cells scintillation counting
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 221.28, ALogP 2.49, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): Cc1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: PHOVKMVBVOKTKB-DABQJJPHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenalin reuptake at NET expressed in MDCK cells scintillation counting
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 217.31, ALogP 2.66, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): O=[N+]([O-])c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: WQUWMFJMVPTZHQ-DDFAGTSDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenalin reuptake at NET expressed in MDCK cells scintillation counting
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 248.28, ALogP 2.26, HBA 4, HBD 1, PSA 64.4, QED 0.66
Compound (SMILES): FC(F)(F)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: CIJDXZHBTVURGN-PTEHBNRSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenalin reuptake at NET expressed in MDCK cells scintillation counting
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 271.28, ALogP 3.37, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): COc1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: IQNGYWRUWKYNSE-GNXNZQSNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenalin reuptake at NET expressed in MDCK cells scintillation counting
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 233.31, ALogP 2.36, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): N#Cc1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: OGKOSOTXSHSDIP-DABQJJPHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenalin reuptake at NET expressed in MDCK cells scintillation counting
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 228.29, ALogP 2.22, HBA 3, HBD 1, PSA 45.05, QED 0.84
Compound (SMILES): Clc1ccccc1Cn1cc(-c2ccccc2)c2c1CCNC2
InChIKey: YQOXXCWSSSYKGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-CT from rat recombinant 5HT7 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 22887 nM (pChEMBL 4.639999866485596)
Descriptors: MW 322.84, ALogP 4.5, HBA 2, HBD 1, PSA 16.96, QED 0.75
Compound (SMILES): Clc1cccc(Cn2cc(-c3ccccc3)c3c2CCNC3)c1
InChIKey: CBWYBVLARINGQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-CT from rat recombinant 5HT7 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 322.84, ALogP 4.5, HBA 2, HBD 1, PSA 16.96, QED 0.75
Compound (SMILES): Clc1ccc(Cn2cc(-c3ccccc3)c3c2CCNC3)cc1
InChIKey: AAZXEZKPZCLJNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-CT from rat recombinant 5HT7 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 322.84, ALogP 4.5, HBA 2, HBD 1, PSA 16.96, QED 0.75
Compound (SMILES): Clc1ccc(-c2cn(Cc3cccc(Cl)c3)c3c2CNCC3)cc1
InChIKey: CFTXZTGBOFLZHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-CT from rat recombinant 5HT7 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 357.28, ALogP 5.16, HBA 2, HBD 1, PSA 16.96, QED 0.69
Compound (SMILES): CN1CCc2c(c(-c3ccc(Cl)cc3)cn2Cc2ccccc2)C1
InChIKey: CXFFUFSJNZALTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-CT from rat recombinant 5HT7 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 336.87, ALogP 4.84, HBA 2, HBD 0, PSA 8.17, QED 0.66
Compound (SMILES): CCN1CCc2c(c(-c3ccc(Cl)cc3)cn2Cc2ccccc2)C1
InChIKey: HSUSOKSRYOCAIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-CT from rat recombinant 5HT7 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 350.89, ALogP 5.23, HBA 2, HBD 0, PSA 8.17, QED 0.62
Compound (SMILES): CC(C)N1CCc2c(c(-c3ccc(Cl)cc3)cn2Cc2ccccc2)C1
InChIKey: MLWONAXYSDGFLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-CT from rat recombinant 5HT7 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 364.92, ALogP 5.62, HBA 2, HBD 0, PSA 8.17, QED 0.58
Compound (SMILES): Br.NCC[C@H]1CNC(Nc2ccc(Cl)cc2Cl)=N1
InChIKey: SPIPNYXEBQQZBL-QRPNPIFTSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Inhibition of Sprague-Dawley rat imidazoline I1 receptor
Measurement: IC50 = 1482 nM (pChEMBL 5.829999923706055)
Descriptors: MW 273.17, ALogP 2.08, HBA 4, HBD 3, PSA 62.44, QED 0.79
Compound (SMILES): Br.Cc1cccc(NC2=N[C@H](CCN)CN2)n1
InChIKey: YJBPPHDQCKBJBA-SBSPUUFOSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Inhibition of Sprague-Dawley rat imidazoline I1 receptor
Measurement: IC50 = 8509 nM (pChEMBL 5.070000171661377)
Descriptors: MW 219.29, ALogP 0.48, HBA 5, HBD 3, PSA 75.33, QED 0.69
Compound (SMILES): Br.NCC[C@H]1CNC(Nc2ccccc2Br)=N1
InChIKey: YTVJSRPAFSRQRL-QRPNPIFTSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Inhibition of Sprague-Dawley rat imidazoline I1 receptor
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 283.17, ALogP 1.54, HBA 4, HBD 3, PSA 62.44, QED 0.79
Compound (SMILES): Br.NCC[C@H]1CNC(Nc2c(F)cccc2F)=N1
InChIKey: RLQOIHMGVVJTDT-FJXQXJEOSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Inhibition of Sprague-Dawley rat imidazoline I1 receptor
Measurement: IC50 = 93140 nM (pChEMBL 4.03000020980835)
Descriptors: MW 240.26, ALogP 1.05, HBA 4, HBD 3, PSA 62.44, QED 0.74
Compound (SMILES): Br.NCC[C@H]1CNC(Nc2ccc(Br)cc2)=N1
InChIKey: HMEKZHABEJGSCQ-PPHPATTJSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Inhibition of Sprague-Dawley rat imidazoline I1 receptor
Measurement: IC50 = 59380 nM (pChEMBL 4.230000019073486)
Descriptors: MW 283.17, ALogP 1.54, HBA 4, HBD 3, PSA 62.44, QED 0.79
Compound (SMILES): Br.COc1ccc(NC2=N[C@@H](CCN)CN2)cc1
InChIKey: NFBXWJLSEDSATN-PPHPATTJSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Inhibition of Sprague-Dawley rat imidazoline I1 receptor
Measurement: IC50 = 79770 nM (pChEMBL 4.099999904632568)
Descriptors: MW 234.3, ALogP 0.78, HBA 5, HBD 3, PSA 71.67, QED 0.72
Compound (SMILES): Br.NCC[C@H]1CNC(Nc2cccc(Cl)c2)=N1
InChIKey: AJEFSGMBUOMVGU-PPHPATTJSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Inhibition of Sprague-Dawley rat imidazoline I1 receptor
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 238.72, ALogP 1.43, HBA 4, HBD 3, PSA 62.44, QED 0.75
Compound (SMILES): Br.Cc1cccc(NC2=N[C@@H](CCN)CN2)n1
InChIKey: YJBPPHDQCKBJBA-FVGYRXGTSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Inhibition of Sprague-Dawley rat imidazoline I1 receptor
Measurement: IC50 = 7781 nM (pChEMBL 5.110000133514404)
Descriptors: MW 219.29, ALogP 0.48, HBA 5, HBD 3, PSA 75.33, QED 0.69
Compound (SMILES): Br.NCC[C@@H]1CNC(Nc2ccc(Cl)cc2Cl)=N1
InChIKey: SPIPNYXEBQQZBL-DDWIOCJRSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Inhibition of Sprague-Dawley rat imidazoline I1 receptor
Measurement: IC50 = 6334 nM (pChEMBL 5.199999809265137)
Descriptors: MW 273.17, ALogP 2.08, HBA 4, HBD 3, PSA 62.44, QED 0.79
Compound (SMILES): Br.NCC[C@H]1CNC(Nc2cccc(C(F)(F)F)c2)=N1
InChIKey: JDGQCZGGNUSGHN-PPHPATTJSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Inhibition of Sprague-Dawley rat imidazoline I1 receptor
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 272.27, ALogP 1.79, HBA 4, HBD 3, PSA 62.44, QED 0.79
Compound (SMILES): Br.NCC[C@@H]1CNC(Nc2cccc(C(F)(F)F)c2)=N1
InChIKey: JDGQCZGGNUSGHN-HNCPQSOCSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Inhibition of Sprague-Dawley rat imidazoline I1 receptor
Measurement: IC50 = 1249 nM (pChEMBL 5.900000095367432)
Descriptors: MW 272.27, ALogP 1.79, HBA 4, HBD 3, PSA 62.44, QED 0.79
Compound (SMILES): Br.NCC[C@H]1CNC(Nc2c(Cl)cccc2Cl)=N1
InChIKey: YJACWAKPTDIVOL-FJXQXJEOSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Inhibition of Sprague-Dawley rat imidazoline I1 receptor
Measurement: IC50 = 7749 nM (pChEMBL 5.110000133514404)
Descriptors: MW 273.17, ALogP 2.08, HBA 4, HBD 3, PSA 62.44, QED 0.79
Compound (SMILES): Br.NCC[C@@H]1CNC(Nc2c(Cl)cccc2Cl)=N1
InChIKey: YJACWAKPTDIVOL-OGFXRTJISA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Inhibition of Sprague-Dawley rat imidazoline I1 receptor
Measurement: IC50 = 2716 nM (pChEMBL 5.570000171661377)
Descriptors: MW 273.17, ALogP 2.08, HBA 4, HBD 3, PSA 62.44, QED 0.79
Compound (SMILES): Br.NCC[C@H]1CNC(Cc2cccc3ccccc23)=N1
InChIKey: AHUHUSNURPQWDA-UQKRIMTDSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Inhibition of Sprague-Dawley rat imidazoline I1 receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.35, ALogP 2.1, HBA 3, HBD 2, PSA 50.41, QED 0.88
Compound (SMILES): Br.CCC1(C2=N[C@@H](CCN)CN2)Cc2ccccc2O1
InChIKey: ZXLMDAHQFRQJHW-VPCQFMPWSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Inhibition of Sprague-Dawley rat imidazoline I1 receptor
Measurement: IC50 = 1008 nM (pChEMBL 6)
Descriptors: MW 259.35, ALogP 1.49, HBA 4, HBD 2, PSA 59.64, QED 0.86
Compound (SMILES): Br.CCC1(C2=N[C@H](CCN)CN2)Cc2ccccc2O1
InChIKey: ZXLMDAHQFRQJHW-DJDUHJHYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Inhibition of Sprague-Dawley rat imidazoline I1 receptor
Measurement: IC50 = 32540 nM (pChEMBL 4.489999771118164)
Descriptors: MW 259.35, ALogP 1.49, HBA 4, HBD 2, PSA 59.64, QED 0.86
Compound (SMILES): Br.NCC[C@H]1CNC(C2COc3ccccc3O2)=N1
InChIKey: LZGCZEFVGGJXJD-JDDMYJKFSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Inhibition of Sprague-Dawley rat imidazoline I1 receptor
Measurement: IC50 = 5112 nM (pChEMBL 5.289999961853027)
Descriptors: MW 247.3, ALogP 0.55, HBA 5, HBD 2, PSA 68.87, QED 0.82
Compound (SMILES): Br.NCC[C@@H]1CNC(C2COc3ccccc3O2)=N1
InChIKey: LZGCZEFVGGJXJD-SWHRJYHISA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Inhibition of Sprague-Dawley rat imidazoline I1 receptor
Measurement: IC50 = 2652 nM (pChEMBL 5.579999923706055)
Descriptors: MW 247.3, ALogP 0.55, HBA 5, HBD 2, PSA 68.87, QED 0.82
Compound (SMILES): Br.NCC[C@H]1CNC(CN(Cc2ccccc2)c2ccccc2)=N1
InChIKey: MNHUFPJHPJWKAN-LMOVPXPDSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Inhibition of Sprague-Dawley rat imidazoline I1 receptor
Measurement: IC50 = 11620 nM (pChEMBL 4.929999828338623)
Descriptors: MW 308.43, ALogP 2.41, HBA 4, HBD 2, PSA 53.65, QED 0.83
Compound (SMILES): Br.NCC[C@H]1CNC(c2ccccc2)=N1
InChIKey: OOCLKYZIPAKBRC-PPHPATTJSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Inhibition of Sprague-Dawley rat imidazoline I1 receptor
Measurement: IC50 = 72860 nM (pChEMBL 4.139999866485596)
Descriptors: MW 189.26, ALogP 0.75, HBA 3, HBD 2, PSA 50.41, QED 0.74
Compound (SMILES): Br.NCC[C@H]1CNC(/C=C/c2ccccc2)=N1
InChIKey: CCLNBUGOUXOSBK-NCTYGTDMSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Inhibition of Sprague-Dawley rat imidazoline I1 receptor
Measurement: IC50 = 17220 nM (pChEMBL 4.760000228881836)
Descriptors: MW 215.3, ALogP 1.42, HBA 3, HBD 2, PSA 50.41, QED 0.8
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc4c(c3)COC4)n3nc(-c4ccco4)nc23)n1
InChIKey: AYRKSILWKSWPBY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 416.4, ALogP 2.95, HBA 9, HBD 2, PSA 124.4, QED 0.46
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc4c(c3)COC4)n3nc(-c4ccco4)nc23)n1
InChIKey: NNJHPWVMDUMCTA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 430.43, ALogP 3.43, HBA 9, HBD 2, PSA 124.4, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCC(=O)C(=O)NCC(=O)O
InChIKey: BLBSCPXCWDDICA-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group 2A sPLA2 by fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 327.47, ALogP 3.85, HBA 3, HBD 2, PSA 83.47, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCC(=O)C(=O)NCCC(=O)O
InChIKey: UWGZWKCCCYBTSM-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group 2A sPLA2 by fluorescence assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 341.49, ALogP 4.24, HBA 3, HBD 2, PSA 83.47, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCCC(=O)C(=O)NCCCCC(=O)O
InChIKey: KUTYUFRFLBRFQJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group 2A sPLA2 by fluorescence assay
Measurement: IC50 = 11670 nM (pChEMBL 4.929999828338623)
Descriptors: MW 369.55, ALogP 5.02, HBA 3, HBD 2, PSA 83.47, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: QTCPFCYZZJFWOO-IBGZPJMESA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group 2A sPLA2 by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.57, ALogP 5.26, HBA 3, HBD 2, PSA 83.47, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCC(=O)C(=O)N[C@H](CC(C)C)C(=O)O
InChIKey: QTCPFCYZZJFWOO-LJQANCHMSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group 2A sPLA2 by fluorescence assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 383.57, ALogP 5.26, HBA 3, HBD 2, PSA 83.47, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: UEWVQOCQZFYTBW-FQEVSTJZSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group 2A sPLA2 by fluorescence assay
Measurement: IC50 > 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 369.59, ALogP 6.08, HBA 2, HBD 2, PSA 66.4, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FNYRLIROIIUVKL-QFIPXVFZSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group 2A sPLA2 by fluorescence assay
Measurement: IC50 > 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 417.59, ALogP 5.46, HBA 3, HBD 2, PSA 83.47, QED 0.25
Compound (SMILES): c1ccc(COc2cccc(-c3nc(-c4ccccn4)cc(N4CCOCC4)n3)c2)cc1
InChIKey: VZABABWWHCUIJF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.5, ALogP 4.62, HBA 6, HBD 0, PSA 60.37, QED 0.45
Compound (SMILES): c1ccc(COc2cccc(-c3nc(-c4cccnc4)cc(N4CCOCC4)n3)c2)cc1
InChIKey: KRYGXYABVJKKFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.5, ALogP 4.62, HBA 6, HBD 0, PSA 60.37, QED 0.45
Compound (SMILES): c1ccc(COc2cccc(-c3nc(-c4ccncc4)cc(N4CCOCC4)n3)c2)cc1
InChIKey: SAUWWFMNLGWOEG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.5, ALogP 4.62, HBA 6, HBD 0, PSA 60.37, QED 0.45
Compound (SMILES): Clc1ccc(-c2cc(N3CCOCC3)nc(-c3cccc(OCc4ccccc4)c3)n2)cc1
InChIKey: TXYIJVGLUPQILS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.96, ALogP 5.88, HBA 5, HBD 0, PSA 47.48, QED 0.36
Compound (SMILES): Clc1ccc(-c2cc(N3CCOCC3)nc(-c3cccc(OCc4ccccc4)c3)n2)cc1Cl
InChIKey: VJLIQJWEOUVUSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.41, ALogP 6.53, HBA 5, HBD 0, PSA 47.48, QED 0.31
Compound (SMILES): Oc1cccc(-c2nc(-c3ccccn3)cc(N3CCOCC3)n2)c1
InChIKey: KQQKNWZMZNQWRK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 334.38, ALogP 2.75, HBA 6, HBD 1, PSA 71.37, QED 0.79
Compound (SMILES): Oc1cccc(-c2nc(-c3cccnc3)cc(N3CCOCC3)n2)c1
InChIKey: IUNMDZQACHPODT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 334.38, ALogP 2.75, HBA 6, HBD 1, PSA 71.37, QED 0.79
Compound (SMILES): Oc1cccc(-c2nc(-c3ccncc3)cc(N3CCOCC3)n2)c1
InChIKey: GSENLYNCFSMXEJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 334.38, ALogP 2.75, HBA 6, HBD 1, PSA 71.37, QED 0.79
Compound (SMILES): Oc1cccc(-c2nc(-c3ccc(Cl)cc3)cc(N3CCOCC3)n2)c1
InChIKey: LNGHRCKZJYUJFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 367.84, ALogP 4.01, HBA 5, HBD 1, PSA 58.48, QED 0.76
Compound (SMILES): Oc1cccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cc(N3CCOCC3)n2)c1
InChIKey: SUKYRWKUZKMFOK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.28, ALogP 4.66, HBA 5, HBD 1, PSA 58.48, QED 0.69
Compound (SMILES): Oc1cccc(-c2cc(NCc3ccccn3)nc(N3CCOCC3)n2)c1
InChIKey: IGYXLLPLDTYWEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 363.42, ALogP 2.69, HBA 7, HBD 2, PSA 83.4, QED 0.72
Compound (SMILES): Oc1cccc(-c2cc(NCc3ccncc3)nc(N3CCOCC3)n2)c1
InChIKey: SJPTWPFNOASQEM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.42, ALogP 2.69, HBA 7, HBD 2, PSA 83.4, QED 0.72
Compound (SMILES): Oc1cccc(-c2cc(NCCc3ccccn3)nc(N3CCOCC3)n2)c1
InChIKey: CXHWACFUYFVHNL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 377.45, ALogP 2.74, HBA 7, HBD 2, PSA 83.4, QED 0.68
Compound (SMILES): Oc1cccc(-c2cc(NCCc3cccnc3)nc(N3CCOCC3)n2)c1
InChIKey: IHJQXAWZJZIBPD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 377.45, ALogP 2.74, HBA 7, HBD 2, PSA 83.4, QED 0.68
Compound (SMILES): Oc1cccc(-c2cc(NCCc3ccncc3)nc(N3CCOCC3)n2)c1
InChIKey: AFMIHLJFMZGXFK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 377.45, ALogP 2.74, HBA 7, HBD 2, PSA 83.4, QED 0.68
Compound (SMILES): Oc1cccc(-c2cc(N3CCOCC3)nc(NCc3ccccn3)n2)c1
InChIKey: HDCVSUFAOCYEIZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.42, ALogP 2.69, HBA 7, HBD 2, PSA 83.4, QED 0.72
Compound (SMILES): Oc1cccc(-c2cc(N3CCOCC3)nc(NCc3cccnc3)n2)c1
InChIKey: RQJBZSVRPMJKHN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 363.42, ALogP 2.69, HBA 7, HBD 2, PSA 83.4, QED 0.72
Compound (SMILES): Oc1cccc(-c2cc(N3CCOCC3)nc(NCc3ccncc3)n2)c1
InChIKey: ZVZVSWKUABXUMD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 363.42, ALogP 2.69, HBA 7, HBD 2, PSA 83.4, QED 0.72
Compound (SMILES): Oc1cccc(-c2cc(N3CCOCC3)nc(NCCc3ccccn3)n2)c1
InChIKey: NTBYWZQSJLIBPF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 377.45, ALogP 2.74, HBA 7, HBD 2, PSA 83.4, QED 0.68
Compound (SMILES): Oc1cccc(-c2cc(N3CCOCC3)nc(NCCc3cccnc3)n2)c1
InChIKey: VAIXFHLEOXLEGI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 377.45, ALogP 2.74, HBA 7, HBD 2, PSA 83.4, QED 0.68
Compound (SMILES): Oc1cccc(-c2cc(N3CCOCC3)nc(NCCc3ccncc3)n2)c1
InChIKey: FTRZEOVAXFVNCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 377.45, ALogP 2.74, HBA 7, HBD 2, PSA 83.4, QED 0.68
Compound (SMILES): Oc1cccc(-c2cc(OCc3ccccn3)nc(N3CCOCC3)n2)c1
InChIKey: JSOCNTWEGGQJPW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 364.4, ALogP 2.66, HBA 7, HBD 1, PSA 80.6, QED 0.75
Compound (SMILES): Oc1cccc(-c2cc(N3CCOCC3)nc(OCc3ccccn3)n2)c1
InChIKey: MXXPOENLOVLPTF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 364.4, ALogP 2.66, HBA 7, HBD 1, PSA 80.6, QED 0.75
Compound (SMILES): c1ccc(CCNc2cc(-c3ccc4cc[nH]c4c3)nc(N3CCOCC3)n2)nc1
InChIKey: XXOAKJONRSWAET-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.49, ALogP 3.51, HBA 6, HBD 2, PSA 78.96, QED 0.52
Compound (SMILES): c1cncc(CCNc2cc(-c3ccc4cc[nH]c4c3)nc(N3CCOCC3)n2)c1
InChIKey: COFNTOMXKLWNKL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.49, ALogP 3.51, HBA 6, HBD 2, PSA 78.96, QED 0.52
Compound (SMILES): c1cc(CCNc2cc(-c3ccc4cc[nH]c4c3)nc(N3CCOCC3)n2)ccn1
InChIKey: IRNABWGPERCWAQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.49, ALogP 3.51, HBA 6, HBD 2, PSA 78.96, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cc(NCCc3ccccn3)nc(N3CCOCC3)n2)c1
InChIKey: ZGBPMJKMKVZQLM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.56, ALogP 2.4, HBA 8, HBD 2, PSA 109.34, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cc(NCCc3cccnc3)nc(N3CCOCC3)n2)c1
InChIKey: LENDSQVPCIFEKX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.56, ALogP 2.4, HBA 8, HBD 2, PSA 109.34, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cc(NCCc3ccncc3)nc(N3CCOCC3)n2)c1
InChIKey: FLRVPCDSFYZAMK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.56, ALogP 2.4, HBA 8, HBD 2, PSA 109.34, QED 0.53
Compound (SMILES): c1ccc(CCNc2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)n2)nc1
InChIKey: QVMLIBHERPTFEL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 401.47, ALogP 2.91, HBA 7, HBD 2, PSA 91.85, QED 0.51
Compound (SMILES): c1cncc(CCNc2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)n2)c1
InChIKey: HYBWIVGSOZVRHJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 401.47, ALogP 2.91, HBA 7, HBD 2, PSA 91.85, QED 0.51
Compound (SMILES): c1cc(-c2cc(NCCc3ccncc3)nc(N3CCOCC3)n2)c2cn[nH]c2c1
InChIKey: VYTZMESQGXVHDF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 401.47, ALogP 2.91, HBA 7, HBD 2, PSA 91.85, QED 0.51
Compound (SMILES): c1ccc(COc2cc(-c3ccc4cc[nH]c4c3)nc(N3CCOCC3)n2)nc1
InChIKey: ICAAVODUWODMJW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 3.44, HBA 6, HBD 1, PSA 76.16, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(OCc3ccccn3)nc(N3CCOCC3)n2)cc1
InChIKey: FOJNDYGRAUSHJG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.51, ALogP 2.33, HBA 8, HBD 1, PSA 106.54, QED 0.6
Compound (SMILES): c1ccc(COc2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)n2)nc1
InChIKey: SLOJFYILPKPUBK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 388.43, ALogP 2.83, HBA 7, HBD 1, PSA 89.05, QED 0.56
Compound (SMILES): c1ccc(CCNc2nc(-c3cccc(-c4ccc5cc[nH]c5c4)c3)cc(N3CCOCC3)n2)nc1
InChIKey: FLJNWKZTMZGUEK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 476.58, ALogP 5.18, HBA 6, HBD 2, PSA 78.96, QED 0.34
Compound (SMILES): c1cncc(CCNc2nc(-c3ccc4cc[nH]c4c3)cc(N3CCOCC3)n2)c1
InChIKey: DHIZZIOTVAOHCQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 400.49, ALogP 3.51, HBA 6, HBD 2, PSA 78.96, QED 0.52