lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4cccc(Br)c4)cc[nH]c3=O)nc12
InChIKey: QXPRTJGNGUKZMP-SFHVURJKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 519.4, ALogP 4.19, HBA 6, HBD 4, PSA 111.62, QED 0.26
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: QZBMIUISTXROQE-SFHVURJKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 474.95, ALogP 4.08, HBA 6, HBD 4, PSA 111.62, QED 0.28
Compound (SMILES): Cc1ccc(C23CC4CC(CC(C(=O)N5CCN(Cc6ccccc6)CC5)(C4)C2)C3)cc1
InChIKey: WMCXGGQXWJTYAW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 428.62, ALogP 5.18, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4cccc(F)c4)cc[nH]c3=O)nc12
InChIKey: IKELJUFKSAJTLQ-SFHVURJKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 458.5, ALogP 3.57, HBA 6, HBD 4, PSA 111.62, QED 0.3
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4C#N)cc[nH]c3=O)nc12
InChIKey: JBAUWQHJKLLLCS-IBGZPJMESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 465.52, ALogP 3.3, HBA 7, HBD 4, PSA 135.41, QED 0.29
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4OC(F)(F)F)cc[nH]c3=O)nc12
InChIKey: KYTQLJMWHKZWAA-KRWDZBQOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 524.5, ALogP 4.33, HBA 7, HBD 4, PSA 120.85, QED 0.24
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4Cl)cc[nH]c3=O)nc12
InChIKey: YVAUBIJGQYRNAW-KRWDZBQOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 474.95, ALogP 4.08, HBA 6, HBD 4, PSA 111.62, QED 0.28
Compound (SMILES): COc1ccccc1C[C@@H](CO)Nc1cc[nH]c(=O)c1-c1nc2c(C)cc(-n3ccnc3)cc2[nH]1
InChIKey: ITJGCOIMMINLFJ-SFHVURJKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 470.53, ALogP 3.44, HBA 7, HBD 4, PSA 120.85, QED 0.28
Compound (SMILES): Cc1ccccc1C[C@@H](CO)Nc1cc[nH]c(=O)c1-c1nc2c(C)cc(-n3ccnc3)cc2[nH]1
InChIKey: AYLHXJRATOSMBP-IBGZPJMESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 454.53, ALogP 3.74, HBA 6, HBD 4, PSA 111.62, QED 0.3
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4Br)cc[nH]c3=O)nc12
InChIKey: SVOBCURLIYHUOI-KRWDZBQOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 519.4, ALogP 4.19, HBA 6, HBD 4, PSA 111.62, QED 0.26
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(SCc4ccccn4)cc[nH]c3=O)nc12
InChIKey: DHGRTSCVOMSWIP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 414.49, ALogP 4.1, HBA 6, HBD 2, PSA 92.25, QED 0.42
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(OCc4ccccn4)cc[nH]c3=O)nc12
InChIKey: IXRUDPNBDKEDFQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 398.43, ALogP 3.39, HBA 6, HBD 2, PSA 101.48, QED 0.47
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCc4cccnc4)cc[nH]c3=O)nc12
InChIKey: KMBRBXVSEQBPJL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.44, ALogP 3.42, HBA 6, HBD 3, PSA 104.28, QED 0.42
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCc4ccncc4)cc[nH]c3=O)nc12
InChIKey: FIMADBVTKMEGKK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 397.44, ALogP 3.42, HBA 6, HBD 3, PSA 104.28, QED 0.42
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCc4cccs4)cc[nH]c3=O)nc12
InChIKey: RTNGMZGXZKCZEF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 402.48, ALogP 4.09, HBA 6, HBD 3, PSA 91.39, QED 0.41
Compound (SMILES): COc1ccc2nccc([C@@H]3CN(C4CCN(Cc5cc6ccccc6[nH]5)CC4)C(=O)O3)c2c1
InChIKey: CUWYXEKZVGDQDJ-SANMLTNESA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.55, ALogP 4.88, HBA 5, HBD 1, PSA 70.69, QED 0.46
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCc4ccco4)cc[nH]c3=O)nc12
InChIKey: OMHWQUPAJMLLNA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 386.42, ALogP 3.62, HBA 6, HBD 3, PSA 104.53, QED 0.43
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCCn4nccn4)cc[nH]c3=O)nc12
InChIKey: LRXPUXSXEGNBSG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.43, ALogP 2.12, HBA 8, HBD 3, PSA 122.1, QED 0.4
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCCc4cccs4)cc[nH]c3=O)nc12
InChIKey: BFNPSCVQRMUDIX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 416.51, ALogP 4.13, HBA 6, HBD 3, PSA 91.39, QED 0.39
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCCc4ccccn4)cc[nH]c3=O)nc12
InChIKey: ITUXVMIFNQWGDA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 411.47, ALogP 3.46, HBA 6, HBD 3, PSA 104.28, QED 0.4
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccn4)cc[nH]c3=O)nc12
InChIKey: JZXNAQZSGJVBNO-KRWDZBQOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 441.5, ALogP 2.82, HBA 7, HBD 4, PSA 124.51, QED 0.31
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN(C)CCc1ccccc1C3
InChIKey: AGZPZBJIQLGGOQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human cloned dopamine D1 receptor expressed in HEK 293 cells
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 320.44, ALogP 3.8, HBA 2, HBD 1, PSA 28.26, QED 0.74
Compound (SMILES): CN1CCc2ccccc2Cc2[nH]c3ccc(O)cc3c2CC1
InChIKey: UPTHGVUSCNDAPF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human cloned dopamine D1 receptor expressed in HEK 293 cells
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 306.41, ALogP 3.49, HBA 2, HBD 2, PSA 39.26, QED 0.67
Compound (SMILES): COc1ccc2c(c1)CCN(C)CCc1c([nH]c3ccccc13)C2
InChIKey: DKYKQBWPYFTZHN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human cloned dopamine D1 receptor expressed in HEK 293 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 320.44, ALogP 3.8, HBA 2, HBD 1, PSA 28.26, QED 0.74
Compound (SMILES): CN1CCc2cc(O)ccc2Cc2[nH]c3ccccc3c2CC1
InChIKey: LXEDLNSPOBVDQV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human cloned dopamine D1 receptor expressed in HEK 293 cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 306.41, ALogP 3.49, HBA 2, HBD 2, PSA 39.26, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c1c(n2C)Cc2ccccc2CCN(C)CC1
InChIKey: PZOVIFGFKIPBAC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human cloned dopamine D1 receptor expressed in HEK 293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 334.46, ALogP 3.81, HBA 3, HBD 0, PSA 17.4, QED 0.67
Compound (SMILES): CC(=O)N(c1ccc(N2CCOCC2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1)C(C)C
InChIKey: FPCOZRWDVAYAIQ-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Binding affinity to HCV NS5A polymerase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 628.75, ALogP 7.22, HBA 7, HBD 1, PSA 97.13, QED 0.21
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cc(OCc2cc(N4CCCC4=O)ccc2N2CCOCC2)ccc1-3
InChIKey: NLMKZPVITPSVKD-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Binding affinity to HCV NS5A polymerase
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 635.76, ALogP 6.99, HBA 7, HBD 1, PSA 93.47, QED 0.23
Compound (SMILES): NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N1
InChIKey: NBZQMFLIMSGMAF-TUFLPTIASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 0.232 nM (pChEMBL 9.630000114440918)
Descriptors: MW 633.71, ALogP -1.14, HBA 11, HBD 7, PSA 248.88, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C1CCNC(=N)N1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: MRXDGVXSWIXTQL-HYHFHBMOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of chymase (unknown origin) by fluorescence assay
Measurement: IC50 = 9.36 nM (pChEMBL 8.029999732971191)
Descriptors: MW 607.71, ALogP 0.69, HBA 6, HBD 8, PSA 201.61, QED 0.14
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2c(=O)n1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZENSSHAETXPASI-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 371.2, ALogP 2.23, HBA 5, HBD 1, PSA 89, QED 0.75
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)C(=O)C(Cc2ccccc2)CN1
InChIKey: DWOHVFRTCUWUFA-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 392.86, ALogP 1.85, HBA 4, HBD 1, PSA 83.55, QED 0.86
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)C(=O)/C(=C/c2ccccc2)CN1
InChIKey: GPUMIZHVRFVHSD-GXDHUFHOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 390.85, ALogP 2.07, HBA 4, HBD 1, PSA 83.55, QED 0.81
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)C(=O)C(CC2CCCCC2)CN1
InChIKey: LOUIINLOMUCLNF-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.91, ALogP 2.57, HBA 4, HBD 1, PSA 83.55, QED 0.84
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)C(=O)C(Cc2ccc3ccccc3c2)CN1
InChIKey: GHXJYQHSECMOLE-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.92, ALogP 3, HBA 4, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)C(=O)C(Cc2cccnc2)CN1
InChIKey: QBAPAIGRPDIDJK-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.85, ALogP 1.24, HBA 5, HBD 1, PSA 96.44, QED 0.84
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)C(=O)C(Cc2ccncc2)CN1
InChIKey: CMPTUTURPAZFGB-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.85, ALogP 1.24, HBA 5, HBD 1, PSA 96.44, QED 0.84
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)C(=O)C(Cc2ccc(Cl)cc2)CN1
InChIKey: DEUXQEPGDAOCFW-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 427.31, ALogP 2.5, HBA 4, HBD 1, PSA 83.55, QED 0.81
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)C(=O)C(Cc2cccc(Cl)c2)CN1
InChIKey: SVAUXVFRMUNISS-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 427.31, ALogP 2.5, HBA 4, HBD 1, PSA 83.55, QED 0.81
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)C(=O)C(Cc2ccccc2Cl)CN1
InChIKey: KCJXVNLFKHFBOG-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.31, ALogP 2.5, HBA 4, HBD 1, PSA 83.55, QED 0.81
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)C(=O)C(Cc2ccccc2F)CN1
InChIKey: JCACJGGQMJFBLS-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 410.85, ALogP 1.99, HBA 4, HBD 1, PSA 83.55, QED 0.84
Compound (SMILES): COc1ccccc1CC1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIKey: QXQPPKKMLGBJRR-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 422.89, ALogP 1.85, HBA 5, HBD 1, PSA 92.78, QED 0.79
Compound (SMILES): CCOc1ccccc1CC1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIKey: NMNYNMIWBXYVLJ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 436.92, ALogP 2.24, HBA 5, HBD 1, PSA 92.78, QED 0.75
Compound (SMILES): COc1ccc(Cl)cc1CC1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIKey: SOSJFTNPSZEBHV-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 457.34, ALogP 2.51, HBA 5, HBD 1, PSA 92.78, QED 0.75
Compound (SMILES): CCOc1ccc(Cl)cc1CC1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIKey: HFXKQPFMHYFUNF-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 471.36, ALogP 2.9, HBA 5, HBD 1, PSA 92.78, QED 0.7
Compound (SMILES): CCCOc1ccc(Cl)cc1CC1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIKey: PQMWWCUSCSQSDA-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 485.39, ALogP 3.29, HBA 5, HBD 1, PSA 92.78, QED 0.65
Compound (SMILES): CCCCOc1ccc(Cl)cc1CC1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIKey: YEGMMGVEFHOTOW-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 499.42, ALogP 3.68, HBA 5, HBD 1, PSA 92.78, QED 0.56
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1CC1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIKey: MZKGVXPHEXNJSG-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 501.34, ALogP 1.96, HBA 6, HBD 2, PSA 130.08, QED 0.59
Compound (SMILES): CNC(=O)COc1ccc(Cl)cc1CC1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIKey: BIQKTCSWPQABMG-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 514.39, ALogP 1.62, HBA 6, HBD 2, PSA 121.88, QED 0.58
Compound (SMILES): COc1ccc(F)cc1CC1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIKey: FXSNNJFHADWQPZ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 440.88, ALogP 1.99, HBA 5, HBD 1, PSA 92.78, QED 0.77
Compound (SMILES): COc1ccc(C#N)cc1CC1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIKey: MTJDNOXPBJRQFU-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 447.9, ALogP 1.73, HBA 6, HBD 1, PSA 116.57, QED 0.75
Compound (SMILES): COc1ccc(O)cc1CC1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIKey: JPSCCFDILCQWOD-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 438.89, ALogP 1.56, HBA 6, HBD 2, PSA 113.01, QED 0.73
Compound (SMILES): COc1ccc(OC)c(CC2CNC(=O)CN(S(=O)(=O)c3ccc(Cl)cc3)C2=O)c1
InChIKey: DKXFJTJXXBENIH-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 452.92, ALogP 1.86, HBA 6, HBD 1, PSA 102.01, QED 0.72
Compound (SMILES): COc1cc(Cl)c(Cl)cc1CC1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIKey: NYUDYXREZPBFKF-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 491.78, ALogP 3.16, HBA 5, HBD 1, PSA 92.78, QED 0.69
Compound (SMILES): COc1c(Cl)cc(F)cc1CC1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIKey: PNLZTVHNBZIXJW-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 475.33, ALogP 2.65, HBA 5, HBD 1, PSA 92.78, QED 0.72
Compound (SMILES): COc1ccc(Cl)cc1C[C@H]1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIKey: SOSJFTNPSZEBHV-ZDUSSCGKSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 457.34, ALogP 2.51, HBA 5, HBD 1, PSA 92.78, QED 0.75
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIKey: SOSJFTNPSZEBHV-CYBMUJFWSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.34, ALogP 2.51, HBA 5, HBD 1, PSA 92.78, QED 0.75
Compound (SMILES): c1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIKey: SVEGGFBAMCRNEL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.43, ALogP 4.17, HBA 5, HBD 0, PSA 43.6, QED 0.41
Compound (SMILES): CN1CC(=O)N/C1=N\C(=O)Nc1ccccc1
InChIKey: BSJGRAZXJZXELO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 by FLIPR
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 232.24, ALogP 0.64, HBA 2, HBD 2, PSA 73.8, QED 0.75
Compound (SMILES): CN1CC(=O)N/C1=N\C(=O)Nc1ccccc1Cl
InChIKey: YTIXKGOTDFSUFK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 by FLIPR
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 266.69, ALogP 1.29, HBA 2, HBD 2, PSA 73.8, QED 0.8
Compound (SMILES): CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1
InChIKey: DWPQODZAOSWNHB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 by FLIPR
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 266.69, ALogP 1.29, HBA 3, HBD 2, PSA 73.8, QED 0.8
Compound (SMILES): CN1CC(=O)N/C1=N\C(=O)Nc1ccc(Cl)cc1
InChIKey: RLMQUNASFASQQF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 by FLIPR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 266.69, ALogP 1.29, HBA 2, HBD 2, PSA 73.8, QED 0.8
Compound (SMILES): CN1CC(=O)N/C1=N\C(=O)Nc1ccccn1
InChIKey: FHBDNYQWGUDACS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 by FLIPR
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 233.23, ALogP 0.03, HBA 3, HBD 2, PSA 86.69, QED 0.72
Compound (SMILES): CN1CC(=O)N/C1=N\C(=O)Nc1cccnc1
InChIKey: JQBVHJGBSQUZDC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 by FLIPR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 233.23, ALogP 0.03, HBA 3, HBD 2, PSA 86.69, QED 0.72
Compound (SMILES): CN1CC(=O)N/C1=N\C(=O)Nc1ccncc1
InChIKey: CBJCDASMWDBKAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 by FLIPR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 233.23, ALogP 0.03, HBA 3, HBD 2, PSA 86.69, QED 0.72
Compound (SMILES): Cc1cccc(C#Cc2ccccc2Cl)n1
InChIKey: GFSPITZTVJNUPB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 by FLIPR
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 227.69, ALogP 3.44, HBA 1, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): Cc1cccc(C#Cc2cccc(Cl)c2)n1
InChIKey: PHMIEAGFDRJBOP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 by FLIPR
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 227.69, ALogP 3.44, HBA 1, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): Cc1cccc(C#Cc2ccc(Cl)cc2)n1
InChIKey: CCJBYKADMOCSTC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 by FLIPR
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 227.69, ALogP 3.44, HBA 1, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): Cc1cccc(C#Cc2ccccn2)n1
InChIKey: WVUMTMFBRIPBOS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 by FLIPR
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 194.24, ALogP 2.18, HBA 2, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): Cc1cccc(C#Cc2cccnc2)n1
InChIKey: KYJSGWVPWUBKGL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 by FLIPR
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 194.24, ALogP 2.18, HBA 2, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): Cc1cccc(C#Cc2ccncc2)n1
InChIKey: FXCZYSFKYHNDJL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 by FLIPR
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 194.24, ALogP 2.18, HBA 2, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): Cc1cnccc1NC(=O)/N=C1\NC(=O)CN1C
InChIKey: BZKXRZPNQJFQIG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 by FLIPR
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 247.26, ALogP 0.34, HBA 3, HBD 2, PSA 86.69, QED 0.75
Compound (SMILES): CN1CC(=O)N/C1=N\C(=O)Nc1ccsc1
InChIKey: HMVUJESUGTZTAI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 by FLIPR
Measurement: IC50 = 4016 nM (pChEMBL 5.400000095367432)
Descriptors: MW 238.27, ALogP 0.7, HBA 3, HBD 2, PSA 73.8, QED 0.76
Compound (SMILES): CN1CC(=O)N/C1=N\C(=O)Nc1csc(Cl)c1
InChIKey: WZGJKONTYDNKIU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 by FLIPR
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 272.72, ALogP 1.35, HBA 3, HBD 2, PSA 73.8, QED 0.81
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccc(O)cc2)nc1N
InChIKey: VVFRJCXNTHXSOG-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 9910 nM (pChEMBL 5)
Descriptors: MW 287.32, ALogP 3.58, HBA 4, HBD 2, PSA 82.93, QED 0.75
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)c2c([nH]c1=O)-c1ccccc1OC2
InChIKey: ORBJBHORENRNCH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.76, ALogP 4.13, HBA 3, HBD 1, PSA 65.88, QED 0.73
Compound (SMILES): N#Cc1c(-c2ccccc2Cl)c2c([nH]c1=O)-c1ccccc1OC2
InChIKey: SGRUPDAVNVZWDX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.76, ALogP 4.13, HBA 3, HBD 1, PSA 65.88, QED 0.73
Compound (SMILES): N#Cc1c(-c2ccncc2)c2c([nH]c1=O)-c1ccccc1OC2
InChIKey: GXUJILPZVBWOIY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.31, ALogP 2.87, HBA 4, HBD 1, PSA 78.77, QED 0.75
Compound (SMILES): Clc1ccc(C2CNCc3cc(OCCCN4CCCCC4)ncc32)cc1Cl
InChIKey: RTXNVJXREKUAHX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 420.38, ALogP 4.88, HBA 4, HBD 1, PSA 37.39, QED 0.68
Compound (SMILES): CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: HFOWUCXCCMJFIB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 434.41, ALogP 5.22, HBA 4, HBD 0, PSA 28.6, QED 0.58
Compound (SMILES): Clc1ccc(C2CNCc3cc(OCCCN4CCCCC4)ncc32)cc1
InChIKey: PSPXVYVVQAMREV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 385.94, ALogP 4.22, HBA 4, HBD 1, PSA 37.39, QED 0.76
Compound (SMILES): CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2ccc(Cl)cc2)C1
InChIKey: FLZMPXADQFZKGE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 399.97, ALogP 4.57, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): Clc1ccccc1C1CNCc2cc(OCCCN3CCCCC3)ncc21
InChIKey: KIFGUYTXOHEXTE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 1333 nM (pChEMBL 5.880000114440918)
Descriptors: MW 385.94, ALogP 4.22, HBA 4, HBD 1, PSA 37.39, QED 0.76
Compound (SMILES): CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2cccc(Cl)c2)C1
InChIKey: GQEPEMYIRJCODM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 399.97, ALogP 4.57, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: CFUDBEWJWALWEI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 395.44, ALogP 3.8, HBA 5, HBD 1, PSA 85.6, QED 0.56
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: RRRMRJSUUORMPE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 517.4, ALogP 5.53, HBA 5, HBD 1, PSA 85.6, QED 0.35
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccc(-c4ccccc4)cc3)c2c1
InChIKey: POMCERGJMULPOH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.51, ALogP 5.16, HBA 5, HBD 1, PSA 85.6, QED 0.38
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)c(C(C)C)c1
InChIKey: HIBABEJMUKTQOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 507.65, ALogP 6.87, HBA 5, HBD 1, PSA 85.6, QED 0.28
Compound (SMILES): CCCc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: RBBNVYWJKJXKAJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 423.49, ALogP 4.45, HBA 5, HBD 1, PSA 85.6, QED 0.47
Compound (SMILES): CCCCCCCCc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: VALVUQVVKIETHX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 493.63, ALogP 6.4, HBA 5, HBD 1, PSA 85.6, QED 0.23
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccc(Cl)cc3)c2c1
InChIKey: HAWPNNNMKONTBI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 415.85, ALogP 4.15, HBA 5, HBD 1, PSA 85.6, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cc(F)cc(F)c3)c2c1
InChIKey: OGQZMLOPDSCEAL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 417.39, ALogP 3.77, HBA 5, HBD 1, PSA 85.6, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccccc3Br)c2c1
InChIKey: LGKHXEPZJVGRCP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460.31, ALogP 4.26, HBA 5, HBD 1, PSA 85.6, QED 0.48
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c2c1
InChIKey: UWDXUXSHFXKFMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 426.41, ALogP 3.4, HBA 7, HBD 1, PSA 128.74, QED 0.37
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: LVYIDHZDGXAAGB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 353.46, ALogP 5.62, HBA 3, HBD 1, PSA 51.46, QED 0.48
Compound (SMILES): CCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: NRQVCAPJPIGXGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 367.49, ALogP 6.01, HBA 3, HBD 1, PSA 51.46, QED 0.42
Compound (SMILES): CCCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: RMTDSWBVIRVIRY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 381.52, ALogP 6.4, HBA 3, HBD 1, PSA 51.46, QED 0.37
Compound (SMILES): O=C(O)COc1ccc2c(c1)[nH]c1ccccc12
InChIKey: DBTXBCCOKOKVMR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 241.25, ALogP 2.78, HBA 2, HBD 2, PSA 62.32, QED 0.74
Compound (SMILES): CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2ccc(Cl)c(F)c2)C1
InChIKey: PJDNBOOJSSZQPJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 417.96, ALogP 4.71, HBA 4, HBD 0, PSA 28.6, QED 0.64
Compound (SMILES): COc1cc(O)cc(/C=C2\SC(=S)NC2=O)c1
InChIKey: LSVTZBNOOSOZLV-WTKPLQERSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of 32P-PIP3 formation
Measurement: IC50 = 77.7 nM (pChEMBL 7.110000133514404)
Descriptors: MW 267.33, ALogP 1.89, HBA 5, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(Cc1ccccc1)C(=O)CO2
InChIKey: KTQTXGKMUFUSOE-SXGWCWSVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of 32P-PIP3 formation
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 382.47, ALogP 3.1, HBA 5, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): COc1cccc(C2CN(C)Cc3cc(OCCCN4CCCCC4)ncc32)c1
InChIKey: FINNTOGAVZWNGL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 395.55, ALogP 3.92, HBA 5, HBD 0, PSA 37.83, QED 0.66
Compound (SMILES): COc1ccc(C2CNCc3cc(OCCCN4CCCCC4)ncc32)cc1
InChIKey: OQGUTEKSOMCPOG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 381.52, ALogP 3.58, HBA 5, HBD 1, PSA 46.62, QED 0.74
Compound (SMILES): CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: ULLPKOZNMAWTIP-RXAJHBGNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 443.97, ALogP 3.74, HBA 4, HBD 1, PSA 72.47, QED 0.75
Compound (SMILES): Cc1ccc(CN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)cc1
InChIKey: HOIXYULKWJTYHJ-MFOYZWKCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of 32P-PIP3 formation
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 396.49, ALogP 3.41, HBA 5, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): CCS(=O)(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C(C)(C)Oc1ccc(F)cc1Cl)C(C3)C2
InChIKey: BPIBIOIIJZPFME-TXBRZDKCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 458, ALogP 4.13, HBA 4, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(CN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)cc1
InChIKey: HAXIBPHPLDMQQK-ODLFYWEKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of 32P-PIP3 formation
Measurement: IC50 = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 438.57, ALogP 4.4, HBA 5, HBD 1, PSA 58.64, QED 0.57
Compound (SMILES): CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(=O)(=O)CC(N)=O)(C3)C2
InChIKey: PEERJNNYPXHLDJ-JPWRKOPWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 486.99, ALogP 2.6, HBA 5, HBD 2, PSA 115.56, QED 0.61
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CO2
InChIKey: YRVMFJOMJPNPQU-PXNMLYILSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of 32P-PIP3 formation
Measurement: IC50 = 7.16 nM (pChEMBL 8.140000343322754)
Descriptors: MW 416.91, ALogP 3.75, HBA 5, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2ccc(F)cc2)C1
InChIKey: LWZLGSJIXYLYMG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 383.51, ALogP 4.05, HBA 4, HBD 0, PSA 28.6, QED 0.7
Compound (SMILES): N#Cc1ccc(CN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)cc1
InChIKey: NGMZGAYDAAMLIH-IUXPMGMMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 152.4 nM (pChEMBL 6.820000171661377)
Descriptors: MW 407.48, ALogP 2.97, HBA 6, HBD 1, PSA 82.43, QED 0.62
Compound (SMILES): CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(=O)(=O)CCCN1CCOCC1)(C3)C2
InChIKey: HVKZAAMCWANHEW-GIHQTTFSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 557.13, ALogP 3.84, HBA 6, HBD 1, PSA 84.94, QED 0.5
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CO2
InChIKey: XSPWCGUXWMKJFR-PXNMLYILSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of 32P-PIP3 formation
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 450.46, ALogP 4.12, HBA 5, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): CC(C)(Oc1ccccc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: BOJWTWDRXNJANH-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 425.98, ALogP 3.61, HBA 4, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): CC(C)(Oc1cccc(Cl)c1)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: ALYTWLIPCNGVIJ-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 425.98, ALogP 3.61, HBA 4, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: RSHUECPBXOMFTQ-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 425.98, ALogP 3.61, HBA 4, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): CC(C)(Oc1ccccc1C(F)(F)F)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: HFZMOPIOWUPSSE-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.53, ALogP 3.97, HBA 4, HBD 1, PSA 72.47, QED 0.72
Compound (SMILES): Cc1cccc(CN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)c1
InChIKey: AOZDBSCGMALDFO-MFOYZWKCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of 32P-PIP3 formation
Measurement: IC50 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 396.49, ALogP 3.41, HBA 5, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): Cc1ccc(CN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)cc1C
InChIKey: JVLDBKWTUJEHJG-NVMNQCDNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of 32P-PIP3 formation
Measurement: IC50 = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 410.52, ALogP 3.72, HBA 5, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): COc1cc(F)ccc1OC(C)(C)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: OXJFVFXQQOZVHD-TXBRZDKCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.55, ALogP 3.1, HBA 5, HBD 1, PSA 81.7, QED 0.74
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccccc1)C(=O)CO2
InChIKey: UEJKWDBDXKUUFQ-BOPFTXTBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of 32P-PIP3 formation
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 396.49, ALogP 3.14, HBA 5, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): Cc1cc(C)cc(CCN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)c1
InChIKey: JEHCYNLYIHOPCJ-ODLFYWEKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of 32P-PIP3 formation
Measurement: IC50 = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 424.55, ALogP 3.76, HBA 5, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1F)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: AGGRAAZXMDOZHP-RXAJHBGNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 443.97, ALogP 3.74, HBA 4, HBD 1, PSA 72.47, QED 0.75
Compound (SMILES): COc1cc(CCN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)cc(OC)c1
InChIKey: ITBGVLAHZWSQFP-GRSHGNNSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of 32P-PIP3 formation
Measurement: IC50 = 2.79 nM (pChEMBL 8.550000190734863)
Descriptors: MW 456.55, ALogP 3.16, HBA 7, HBD 1, PSA 77.1, QED 0.53