lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)C1(Cc2ccc(Cl)s2)Cc2ccccc2N1)C(=O)NC(CC(F)F)C(=O)C(=O)O
InChIKey: QPWLWXWLZMDWHO-SGKRCEGKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 556.03, ALogP 3.68, HBA 6, HBD 4, PSA 124.6, QED 0.3
Compound (SMILES): CCCC1(CC(=O)O)OCCc2c1[nH]c1c(Cl)ccc(CC)c21
InChIKey: OSAMVFGPESOETD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human DNA polymerase beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.83, ALogP 4.43, HBA 2, HBD 2, PSA 62.32, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)NC2CCCc3c(OC)cccc32)CC1
InChIKey: XFEVUBTYULCAIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 409.53, ALogP 3.02, HBA 5, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)C1CCCC1
InChIKey: NVVQQBAOOOCQIE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 343.43, ALogP 4.94, HBA 3, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-MIPYOGIXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-GOGZTAQTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-VZNYXHRGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-CSBHBGLHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-KJHMZRPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)C1(Cc2ccsc2C(=O)O)Cc2ccccc2N1)C(=O)NC(CC(F)F)C(=O)C(=O)O
InChIKey: VVBFXWGTEWPGMP-ZDPBTNRZSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 565.6, ALogP 2.72, HBA 7, HBD 5, PSA 161.9, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)NC2CCCc3c(OC)cccc32)CC1
InChIKey: LRBVYKFKCTTYEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 437.58, ALogP 3.8, HBA 5, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)C1CCCCC1
InChIKey: GGZRKRPYGJABPL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 357.46, ALogP 5.33, HBA 3, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NC2CCCc3c(OC)cccc32)CC1
InChIKey: LXWYKTWQUZXTEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 451.61, ALogP 4.19, HBA 5, HBD 1, PSA 54.04, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3c(OC)cccc32)CC1
InChIKey: ALCLLRWUTXXWDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 465.64, ALogP 4.58, HBA 5, HBD 1, PSA 54.04, QED 0.52
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc2c1)[C@@H](C)O
InChIKey: JYHPUCFVOSETCS-BWLJVYSDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 886.1, ALogP 3.71, HBA 12, HBD 6, PSA 236.79, QED 0.06
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc2n1)[C@@H](C)O
InChIKey: WEYWZMXSFLLLRK-WXPBYIMMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 887.09, ALogP 3.11, HBA 13, HBD 6, PSA 249.68, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc2c1)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: HCWUZEWHLXRLRK-BUDICBDCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 871.09, ALogP 3.03, HBA 11, HBD 7, PSA 253.58, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc2n1)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: HMSDNXVEBXGEAH-BWVRZSFSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 872.07, ALogP 2.42, HBA 12, HBD 7, PSA 266.47, QED 0.05
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)cc2c1)C(C)C)C(C)C
InChIKey: UZJPVQCJDMYHJV-SZZYCBGKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 955.2, ALogP 4.77, HBA 12, HBD 6, PSA 259.65, QED 0.05
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)nc2c1)C(C)C)C(C)C
InChIKey: VRCLAJDPVSPPNO-FVFUJALZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 956.19, ALogP 4.16, HBA 13, HBD 6, PSA 272.54, QED 0.05
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O)cc2c1)C(C)C)C(C)C
InChIKey: RGFRKOGKENKSEM-QTVQRZEMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 899.1, ALogP 3.51, HBA 11, HBD 7, PSA 270.65, QED 0.05
Compound (SMILES): COc1ccc2c(c1)CCCC2NC(=O)CCCN1CCN(c2ccccc2OC)CC1
InChIKey: ODESIYLAWVFSCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 437.58, ALogP 3.8, HBA 5, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): COc1ccc2c(c1)CCCC2NC(=O)CCCCN1CCN(c2ccccc2OC)CC1
InChIKey: UGKGEWQQNWUAQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 451.61, ALogP 4.19, HBA 5, HBD 1, PSA 54.04, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)C1Cc2ccc(OCC(=O)O)cc2N1)C(=O)NC(CC(F)F)C(=O)C(=O)O
InChIKey: ILJUSLWWFCHLNC-PCKAHOCUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 499.47, ALogP 0.81, HBA 7, HBD 5, PSA 171.13, QED 0.25
Compound (SMILES): COc1ccc2c(c1)CCCC2NC(=O)CCCCCN1CCN(c2ccccc2OC)CC1
InChIKey: PLYHLYPSWLEDHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 465.64, ALogP 4.58, HBA 5, HBD 1, PSA 54.04, QED 0.52
Compound (SMILES): COc1ccc2c(c1)C(NC(=O)CCCN1CCN(c3ccccc3OC)CC1)CCC2
InChIKey: DEWYNIPJGKJHFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 437.58, ALogP 3.8, HBA 5, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: VPNIQGRFZCTBEZ-YARURSILSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 578.74, ALogP 3.03, HBA 6, HBD 4, PSA 127.84, QED 0.25
Compound (SMILES): COc1ccc2c(c1)C(NC(=O)CCCCN1CCN(c3ccccc3OC)CC1)CCC2
InChIKey: RJYZMXKTUIJLHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 451.61, ALogP 4.19, HBA 5, HBD 1, PSA 54.04, QED 0.58
Compound (SMILES): COc1ccc2c(c1)C(NC(=O)CCCCCN1CCN(c3ccccc3OC)CC1)CCC2
InChIKey: LNUFHAXUDNBNLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 465.64, ALogP 4.58, HBA 5, HBD 1, PSA 54.04, QED 0.52
Compound (SMILES): C[C@@H](NC(=O)c1cc(NS(C)(=O)=O)cc(C(=O)N[C@@H](Cc2ccccc2)C(O)CNC2CC2)c1)c1ccc(F)cc1
InChIKey: XMAYUKKFZWBWNS-AAJYVXIDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 582.7, ALogP 3.14, HBA 6, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)NC2CCCc3cccc(OC)c32)CC1
InChIKey: JFMANZSFYXURGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 437.58, ALogP 3.8, HBA 5, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NC2CCCc3cccc(OC)c32)CC1
InChIKey: BUMLEIQSRWKWTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 451.61, ALogP 4.19, HBA 5, HBD 1, PSA 54.04, QED 0.58
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: ASSLNEHQIJFAJZ-YKQNXRHISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 556.66, ALogP 2.37, HBA 6, HBD 4, PSA 141.83, QED 0.29
Compound (SMILES): Nc1cccc2cc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)ccc12
InChIKey: BAYMNCHSODLCJV-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human AICAR Tfase
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 342.38, ALogP 2.92, HBA 4, HBD 3, PSA 109.49, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3cccc(OC)c32)CC1
InChIKey: PMRDKFPBXSXGDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 465.64, ALogP 4.58, HBA 5, HBD 1, PSA 54.04, QED 0.52
Compound (SMILES): CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: BSKMMOMBNBKWTC-JTOILGAVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 584.71, ALogP 3.02, HBA 6, HBD 4, PSA 127.84, QED 0.24
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)nc2c1)C(C)C)C(C)C
InChIKey: SDENKGJNXFFADZ-PMDQCBHHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 984.25, ALogP 4.52, HBA 13, HBD 6, PSA 258.55, QED 0.05
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)[C@H](C)CC)[C@@H](C)O)nc2c1)[C@@H](C)O)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: OBZJWZXFZIOJJM-VFTJFIFMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of dimerization of HIV1 protease
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 988.19, ALogP 1.97, HBA 15, HBD 8, PSA 299.01, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc2n1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OC)[C@@H](C)O
InChIKey: IBEMTGYWBAPTNC-HMDVQFAKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1000.25
Compound (SMILES): COC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc2n1)[C@@H](C)O
InChIKey: XEQFAHCGHLORKJ-LSTYXJTDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 1001.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc2c1)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: VEVHMIPFJHLWMN-VFSWCTPJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 999.22, ALogP 1.78, HBA 13, HBD 9, PSA 325.77, QED 0.04
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)cc2c1)C(C)C)C(C)C
InChIKey: NQASSMBJMQUNQZ-JHIQSVMBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1118.38
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)nc2c1)C(C)C)C(C)C
InChIKey: MYLLPVQBFSVEGA-SVWONBGESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1119.37
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1ccccc1
InChIKey: YAAODHHMHPMCPL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 351.41, ALogP 5.06, HBA 3, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1ccc(Cl)cc1
InChIKey: GXFPQKORTZOVLZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 385.85, ALogP 5.72, HBA 3, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C
InChIKey: YDZWSFCTFNIMCU-YWDSYVAPSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3 expressed in Escherichia coli
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 488.45, ALogP -2.78, HBA 8, HBD 7, PSA 245.37, QED 0.12
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1cccc(Cl)c1
InChIKey: BYALFPUQWRIWML-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 385.85, ALogP 5.72, HBA 3, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(C)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: UAINFKIWGXQGLE-MOUTVQLLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 564.72, ALogP 2.85, HBA 7, HBD 4, PSA 146.3, QED 0.27
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)cccc12
InChIKey: JLIZJXVGQAXZGF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12
InChIKey: SRNPMQHYWVKBAV-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of His-tagged N-terminal FTO (unknown origin)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=c1[nH]c2cc(-c3cc(=O)c4ccc(O)c(O)c4o3)ccc2nc1O
InChIKey: ROFQIEREGDWALG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 338.28, ALogP 1.81, HBA 7, HBD 4, PSA 136.65, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1O
InChIKey: GSBNFGRTUCCBTK-DAFODLJHSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 288.25, ALogP 2.11, HBA 6, HBD 5, PSA 118.22, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIKey: DOWSJIIZLUFMFM-DAFODLJHSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: HNLISXDOJMLKAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 6.64 nM (pChEMBL 8.180000305175781)
Descriptors: MW 435.61, ALogP 4.57, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): CC(=O)c1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: NTIASQFANBLTMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 4.14 nM (pChEMBL 8.380000114440918)
Descriptors: MW 447.62, ALogP 4.77, HBA 4, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): COc1cc(Cl)ccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: STJAWCYYILSFEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 470.06, ALogP 5.22, HBA 4, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(O)c(O)c3o2)cc1OC
InChIKey: XVNXPCHSBDFEMH-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): COc1ccc(OC)c(N2CCN(CCCCCC(=O)NC3CCCc4ccccc43)CC2)c1
InChIKey: HBXLJWDMQIUMDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 465.64, ALogP 4.58, HBA 5, HBD 1, PSA 54.04, QED 0.52
Compound (SMILES): COc1cccc(N2CCN(CCCCCC(=O)NC3CCCc4ccccc43)CC2)c1
InChIKey: WCZRYYATBVEMRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.61, ALogP 4.57, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1OC
InChIKey: AHNQLBUZUYKOGF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(O)c(O)c3o2)cc1O
InChIKey: UNWMYSLVYRGPMG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.63
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1O
InChIKey: JODHJCLRVCCKFQ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.63
Compound (SMILES): COc1ccc(N2CCN(CCCCCC(=O)NC3CCCc4ccccc43)CC2)cc1
InChIKey: IFTRKYHKXORNDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 435.61, ALogP 4.57, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): N#Cc1cccc(N2CCN(CCCCCC(=O)NC3CCCc4ccccc43)CC2)c1
InChIKey: AQGOMYFVHABIMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 97.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 430.6, ALogP 4.43, HBA 4, HBD 1, PSA 59.37, QED 0.63
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)c(O)c(Cl)cc12
InChIKey: NXBASGHOYZCCJS-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 320.68, ALogP 2.94, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: BTGAJCKRXPNBFI-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for the affinity against Dopamine receptor D2 in rat striatal membranes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): N#Cc1ccc(N2CCN(CCCCCC(=O)NC3CCCc4ccccc43)CC2)cc1
InChIKey: SUIRQMAMPLLXCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.6, ALogP 4.43, HBA 4, HBD 1, PSA 59.37, QED 0.63
Compound (SMILES): CC(=O)c1cccc(N2CCN(CCCCCC(=O)NC3CCCc4ccccc43)CC2)c1
InChIKey: FRXNQPUFVQPPJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 447.62, ALogP 4.77, HBA 4, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): O=c1c(F)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)ccc12
InChIKey: YINCNTBPLYVMFY-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 304.23, ALogP 2.42, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): O=c1c(Cl)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)ccc12
InChIKey: GHPOEPBXSFQHEL-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 320.68, ALogP 2.94, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): N#Cc1c(-c2ccc(O)c(O)c2)oc2c(O)c(O)ccc2c1=O
InChIKey: QTLGVNKQQSZQNC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 311.25, ALogP 2.15, HBA 7, HBD 4, PSA 134.92, QED 0.51
Compound (SMILES): CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIKey: NISPVUDLMHQFRQ-MKIKIEMVSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1 expressed in human JY cells interaction with ICAM1-IG expressed in human HeLa cell monolayer after 45 mins by cell adhesion assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 514.66, ALogP 3.62, HBA 7, HBD 4, PSA 132.13, QED 0.33
Compound (SMILES): CC(=O)c1ccc(N2CCN(CCCCCC(=O)NC3CCCc4ccccc43)CC2)cc1
InChIKey: UHCPVWAOSVJECK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 2639 nM (pChEMBL 5.579999923706055)
Descriptors: MW 447.62, ALogP 4.77, HBA 4, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): NC(=O)c1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: CUNIRIUQESLLLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 448.61, ALogP 3.66, HBA 4, HBD 2, PSA 78.67, QED 0.57
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccc(N)c(N)c3)oc2c1OC
InChIKey: ZQLHOYOCZAGTAT-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 312.33, ALogP 2.64, HBA 6, HBD 2, PSA 100.71, QED 0.72
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3ccsc23)c(Cl)cc1Cl
InChIKey: GYHITVOJOKDCCI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.23, ALogP 5.23, HBA 5, HBD 1, PSA 57.94, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
InChIKey: HQOJTUJGZNGEJL-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human AICAR Tfase
Measurement: IC50 = 54700 nM (pChEMBL 4.260000228881836)
Descriptors: MW 342.38, ALogP 2.39, HBA 5, HBD 2, PSA 101.05, QED 0.76
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: JNBBJUHCODFLEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 451.68, ALogP 5.28, HBA 4, HBD 1, PSA 35.58, QED 0.42
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccc(NC(C)=O)c(NC(C)=O)c3)oc2c1OC
InChIKey: RDNXTVXPJTXOPC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 396.4, ALogP 3.39, HBA 6, HBD 2, PSA 106.87, QED 0.68
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccccc4)sc23)c(Cl)cc1Cl
InChIKey: BZZYOJQOEXVZLP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 426.33, ALogP 6.89, HBA 5, HBD 1, PSA 57.94, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cccc2cc(/N=N/c3cccc4c(S(=O)(=O)O)cccc34)ccc12
InChIKey: PJYDTRSKIYLDEE-GHVJWSGMSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human AICAR Tfase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 441.49, ALogP 4.3, HBA 6, HBD 2, PSA 139.25, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: NXWSVHVNLWEBAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 483.68, ALogP 3.97, HBA 5, HBD 1, PSA 69.72, QED 0.55
Compound (SMILES): Nc1ccc(-c2cc(=O)c3ccc(O)c(O)c3o2)cc1N
InChIKey: XRQUEUISMRSNHB-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 284.27, ALogP 2.04, HBA 6, HBD 4, PSA 122.71, QED 0.4
Compound (SMILES): O=S(=O)(O)c1cc(/N=[N+](\[O-])c2cc(S(=O)(=O)O)c3ccccc3c2)cc2ccccc12
InChIKey: JOYRCGQZVNLGGX-DQRAZIAOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.47, ALogP 4.41, HBA 6, HBD 2, PSA 147.17, QED 0.2
Compound (SMILES): O=S(=O)(O)c1ccc(/N=N/c2ccc(/N=N/c3ccc(O)c4cccc(S(=O)(=O)O)c34)cc2)cc1
InChIKey: KRSNYIGWUHIMKB-QSZPNPOGSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human AICAR Tfase
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 512.53, ALogP 5.87, HBA 9, HBD 3, PSA 178.41, QED 0.21
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2O)CC1)NC1CCCc2ccccc21
InChIKey: JYEKEEYIUIJIPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 421.59, ALogP 4.27, HBA 4, HBD 2, PSA 55.81, QED 0.63
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(N5CCN(C)CC5)cc4)sc23)c(Cl)cc1Cl
InChIKey: MDUGXRANLRNWJF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 524.48, ALogP 6.65, HBA 7, HBD 1, PSA 64.42, QED 0.32
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccc4[nH]cnc4c3)oc2c1OC
InChIKey: KGFBTYNMXJZNQC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 322.32, ALogP 3.35, HBA 5, HBD 1, PSA 77.35, QED 0.63
Compound (SMILES): Cc1cc(N)ccc1/N=N/c1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1
InChIKey: XXZDPVOWJBCNQC-FMQUCBEESA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human AICAR Tfase
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 421.46, ALogP 3.64, HBA 7, HBD 3, PSA 159.48, QED 0.33
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2Cl)CC1)NC1CCCc2ccccc21
InChIKey: OVYNZBZCWFALNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 440.03, ALogP 5.22, HBA 3, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2[N+](=O)[O-])CC1)NC1CCCc2ccccc21
InChIKey: ZBUOQRCOVPVZEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 450.58, ALogP 4.47, HBA 5, HBD 1, PSA 78.72, QED 0.35
Compound (SMILES): O=c1cc(-c2ccc3[nH]cnc3c2)oc2c(O)c(O)ccc12
InChIKey: LZCZCAFIEAVBQZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.27, ALogP 2.75, HBA 5, HBD 3, PSA 99.35, QED 0.47
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4cccc(N5CCN(C)CC5)c4)sc23)c(Cl)cc1Cl
InChIKey: QXTAARZFNDYHCI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 524.48, ALogP 6.65, HBA 7, HBD 1, PSA 64.42, QED 0.32
Compound (SMILES): Cc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: JINXBCRENWAIPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 419.61, ALogP 4.87, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccc4[nH]c(O)nc4c3)oc2c1OC
InChIKey: BJQYJXFGIMIUKJ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 338.32, ALogP 3.06, HBA 6, HBD 2, PSA 97.58, QED 0.6
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccccc4N4CCN(C)CC4)sc23)c(Cl)cc1Cl
InChIKey: YADNNYTWVYDBNX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.48, ALogP 6.65, HBA 7, HBD 1, PSA 64.42, QED 0.32
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2)CC1)NC1CCCc2ccccc21
InChIKey: OPNMLXKOFJADTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 405.59, ALogP 4.56, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=c1cc(-c2ccc3[nH]c(O)nc3c2)oc2c(O)c(O)ccc12
InChIKey: PSKLHWFPZCSSBB-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 310.26, ALogP 2.45, HBA 6, HBD 4, PSA 119.58, QED 0.4
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccc4[nH]c(C)nc4c3)oc2c1OC
InChIKey: SRDVNVLQAOIXRJ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 336.35, ALogP 3.66, HBA 5, HBD 1, PSA 77.35, QED 0.62
Compound (SMILES): CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ccccc2)c(C)c1
InChIKey: SFQBOTBDUOOSJB-OCOZRVBESA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human AICAR Tfase
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 527.58, ALogP 3.92, HBA 8, HBD 2, PSA 157.93, QED 0.35
Compound (SMILES): O=C(CCCCCN1CCN(c2noc3ccccc23)CC1)NC1CCCc2ccccc21
InChIKey: ISEOJESJFBLHJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 446.6, ALogP 4.7, HBA 5, HBD 1, PSA 61.61, QED 0.51
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1ccc(C(C)(C)C)c(OC[C@H](O)[C@@H](O)CO)c1C(C)(C)C
InChIKey: HKPLLTIGBBWDCY-UIOOFZCWSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-lipoxygenase by LMB assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 620.96, ALogP 8.3, HBA 7, HBD 4, PSA 90.15, QED 0.17
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C2/C=C3CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)cc1
InChIKey: PDENTDVQTUHVQO-YEDBHZBASA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human AICAR Tfase
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 552.87, ALogP 8.67, HBA 3, HBD 1, PSA 58.53, QED 0.33
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3c(-c4ccc(CN5CCOCC5)cc4)csc23)c(Cl)cc1Cl
InChIKey: WVIWAHGBXGQEQB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.46, ALogP 6.73, HBA 7, HBD 1, PSA 70.41, QED 0.3
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3sc(-c4ccc(CN5CCOCC5)cc4)cc23)c(Cl)cc1Cl
InChIKey: ZDDPIISAZJPUGF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 525.46, ALogP 6.73, HBA 7, HBD 1, PSA 70.41, QED 0.3
Compound (SMILES): O=C(O)c1ccccc1N/N=C/c1ccc(/C=N/Nc2ccccc2C(=O)O)cc1
InChIKey: XGCZSTRPELYXMO-RNIAWFEPSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.41, ALogP 3.98, HBA 6, HBD 4, PSA 123.38, QED 0.33
Compound (SMILES): O=C(CCCCCN1CCN(c2nc3ccccc3o2)CC1)NC1CCCc2ccccc21
InChIKey: WDQWEYWETMABFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 446.6, ALogP 4.7, HBA 5, HBD 1, PSA 61.61, QED 0.51
Compound (SMILES): CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1/N=N/c1ccc(S(=O)(=O)O)cc1
InChIKey: DWYWPBYWDAZKNX-FMQUCBEESA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human AICAR Tfase
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 507.33, ALogP 3.36, HBA 8, HBD 2, PSA 166.13, QED 0.46
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1ccc(C(C)(C)C)c(OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)c1C(C)(C)C
InChIKey: MVXYKQHRNCYUFR-XXSGXVCKSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-lipoxygenase by LMB assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 679, ALogP 7.38, HBA 9, HBD 5, PSA 119.61, QED 0.15
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1ccc(C(C)(C)C)c(OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c1C(C)(C)C
InChIKey: VGKVMAVEXZSONP-CMJXUMPWSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-lipoxygenase by LMB assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 681.01, ALogP 7.02, HBA 9, HBD 6, PSA 130.61, QED 0.11
Compound (SMILES): Cc1nc2cc(-c3cc(=O)c4ccc(O)c(O)c4o3)ccc2[nH]1
InChIKey: CMYUQSNKTKGJBT-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 308.29, ALogP 3.06, HBA 5, HBD 3, PSA 99.35, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: JRRCQQYYVCVERI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 407.56, ALogP 3.79, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): O=C(O)c1cc(C(=O)C(=O)c2cc(C(=O)O)c(O)c3ccccc23)c2ccccc2c1O
InChIKey: BRCWHTNRFUVIQT-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human AICAR Tfase
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 430.37, ALogP 3.87, HBA 6, HBD 4, PSA 149.2, QED 0.28
Compound (SMILES): O=C(CCCCCN1CCN(c2nc3ccccc3[nH]2)CC1)NC1CCCc2ccccc21
InChIKey: XJDKGSGTCUENMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 445.61, ALogP 4.44, HBA 4, HBD 2, PSA 64.26, QED 0.5
Compound (SMILES): COc1ccc2oc(N3CCN(CCCCCC(=O)NC4CCCc5ccccc54)CC3)nc2c1
InChIKey: PDMXKEVFPXDRTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 476.62, ALogP 4.71, HBA 6, HBD 1, PSA 70.84, QED 0.45
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)c(O)ccc12
InChIKey: ARYCMKPCDNHQCL-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CN1CCN(Cc2ccc(-c3cc4ncc(C#N)c(Oc5ccc(Cl)cc5Cl)c4s3)cc2)CC1
InChIKey: HGCSOLZGBDZKIA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 509.46, ALogP 6.68, HBA 6, HBD 0, PSA 52.39, QED 0.3
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccc4[nH]c(CCCN(C)C)nc4c3)oc2c1OC
InChIKey: SBKAZLULBNKBCO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 407.47, ALogP 3.85, HBA 6, HBD 1, PSA 80.59, QED 0.5
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)c1ccc(Br)cc1
InChIKey: ZQNARVKYKGBJES-YNHSGCSHSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human AICAR Tfase
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 549.53, ALogP 5.87, HBA 5, HBD 0, PSA 77.51, QED 0.43