lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2ccccc2OCc2ccc(F)cc2F)n1-c1ccc2nn[nH]c2c1
InChIKey: NXJRKENDPFGNDL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 416.43, ALogP 5.58, HBA 4, HBD 1, PSA 55.73, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1ccc2nn[nH]c2c1
InChIKey: AYJUIAGESMWXBZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 414.9, ALogP 5.96, HBA 4, HBD 1, PSA 55.73, QED 0.39
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1ccc2cn[nH]c2c1
InChIKey: IWMSELZELBEFAA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 413.91, ALogP 6.56, HBA 3, HBD 1, PSA 42.84, QED 0.35
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1ccc2[nH]ncc2c1
InChIKey: PLRFJOKQYPCUQN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 413.91, ALogP 6.56, HBA 3, HBD 1, PSA 42.84, QED 0.35
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cccc(-c2cccnc2)c1
InChIKey: XODGYDSBYGEMIU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 531.4, ALogP 8.13, HBA 3, HBD 0, PSA 27.05, QED 0.22
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cccc(-c2ccccn2)c1
InChIKey: SAHKZPDIWGONST-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 531.4, ALogP 8.13, HBA 3, HBD 0, PSA 27.05, QED 0.22
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cccc(-c2ncccn2)c1
InChIKey: HTBFGWKMWIWWAC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 532.39, ALogP 7.53, HBA 4, HBD 0, PSA 39.94, QED 0.23
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: HZHYBSWXMGEFJV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 570.44, ALogP 8.62, HBA 3, HBD 1, PSA 42.84, QED 0.22
Compound (SMILES): Cc1nnc(-c2cccc(-n3c(C)ccc3-c3cc(Br)ccc3OCc3ccc(F)cc3F)c2)o1
InChIKey: ABWSMEOXYWDCIZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 536.38, ALogP 7.43, HBA 5, HBD 0, PSA 53.08, QED 0.23
Compound (SMILES): Cc1nc(-c2cccc(-n3c(C)ccc3-c3cc(Br)ccc3OCc3ccc(F)cc3F)c2)no1
InChIKey: OQSDBYFLHHECIP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 536.38, ALogP 7.43, HBA 5, HBD 0, PSA 53.08, QED 0.23
Compound (SMILES): N[C@H]1C[C@@H](N2CCn3c(nnc3C(F)(F)F)C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: CNKRZILQBKJWDS-WMFXKJRFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 419.37, ALogP 3.19, HBA 5, HBD 1, PSA 59.97, QED 0.6
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3ccccc3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: HODJCMYQBLFCSM-MDOVXXIYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 346.4, ALogP 4.08, HBA 2, HBD 1, PSA 29.26, QED 0.83
Compound (SMILES): CC(=O)Nc1cccc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: ISSMVINZXAUKAL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 430.94, ALogP 6.64, HBA 3, HBD 1, PSA 43.26, QED 0.37
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cnc(C4CC4)nc3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: MFPLFCBEVVPYPT-KSMMKXTCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 388.44, ALogP 3.75, HBA 4, HBD 1, PSA 55.04, QED 0.81
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cncnc3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: QTMJMQHWIYCNRI-JKDFXYPNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 348.37, ALogP 2.87, HBA 4, HBD 1, PSA 55.04, QED 0.85
Compound (SMILES): Cc1cc(=O)[nH]c2cc(-n3c(C)ccc3-c3cc(Cl)ccc3OCc3ccccc3)ccc12
InChIKey: OYNLMVLQBRULQZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 454.96, ALogP 6.84, HBA 3, HBD 1, PSA 47.02, QED 0.32
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1ccc(-c2cnc[nH]2)cc1
InChIKey: ZRYUOFWENXULAQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 520.38, ALogP 7.46, HBA 3, HBD 1, PSA 42.84, QED 0.25
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1ccc(-n2cncn2)cc1
InChIKey: IEDSVCCGGCMQSR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.93, ALogP 6.27, HBA 5, HBD 0, PSA 44.87, QED 0.31
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1ccc2c(c1)C(=O)NC2=O
InChIKey: HLKOTEDELHPERH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cells
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 523.33, ALogP 5.96, HBA 4, HBD 1, PSA 60.33, QED 0.33
Compound (SMILES): Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3S2(=O)=O)ccc(C#N)c1Cl
InChIKey: HUVHMQXDGTUBFP-PWSUYJOCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 341.78, ALogP 0.55, HBA 5, HBD 1, PSA 101.71, QED 0.8
Compound (SMILES): Cc1c(N2C(=O)[C@@H]3[C@@H](O)CCN3S2(=O)=O)ccc(C#N)c1Cl
InChIKey: HUVHMQXDGTUBFP-JQWIXIFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 341.78, ALogP 0.55, HBA 5, HBD 1, PSA 101.71, QED 0.8
Compound (SMILES): Cc1c(N2C(=O)[C@]3(C)[C@H](O)CCN3S2(=O)=O)ccc(C#N)c1Cl
InChIKey: PWIDXUOBBNJXQW-RISCZKNCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 355.8, ALogP 0.94, HBA 5, HBD 1, PSA 101.71, QED 0.81
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(CC(=O)O)csc2c1
InChIKey: OWQMSVAYBUHJBB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 463.5, ALogP 6.56, HBA 5, HBD 1, PSA 59.42, QED 0.35
Compound (SMILES): Cc1c(N2C(=O)[C@@H]3C[C@H](O)CN3S2(=O)=O)ccc(C#N)c1Cl
InChIKey: FTABTFYBUJCWJD-ONGXEEELSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 341.78, ALogP 0.55, HBA 5, HBD 1, PSA 101.71, QED 0.8
Compound (SMILES): Cc1c(N2C[C@@H]3[C@@H](O)CCN3S2(=O)=O)ccc(C#N)c1Cl
InChIKey: XFADBKORAWPWJX-NEPJUHHUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 327.79, ALogP 1.02, HBA 4, HBD 1, PSA 84.64, QED 0.83
Compound (SMILES): O=C(O)Cc1csc2cc(OCc3cc(-c4ccc(Cl)cc4)on3)ccc12
InChIKey: ISEMTHSDRXTHAL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 399.86, ALogP 5.42, HBA 5, HBD 1, PSA 72.56, QED 0.47
Compound (SMILES): Cc1c(N2C(C)[C@@H]3[C@@H](O)CCN3S2(=O)=O)ccc(C#N)c1Cl
InChIKey: LVBIADAJTGQVGE-RAYMKUHOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 341.82, ALogP 1.41, HBA 4, HBD 1, PSA 84.64, QED 0.84
Compound (SMILES): O=S1(=O)N=C(Nc2ccccc2)Nc2c(O)cc(Cl)cc21
InChIKey: CSVFYLNVNAKVAF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 323.76, ALogP 2.63, HBA 5, HBD 3, PSA 90.79, QED 0.7
Compound (SMILES): O=S1(=O)N=C(Nc2ccccc2F)Nc2c(O)cc(Cl)cc21
InChIKey: HSEBBCWAZOTVEK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 341.75, ALogP 2.77, HBA 5, HBD 3, PSA 90.79, QED 0.69
Compound (SMILES): Cc1c(N2C[C@@H]3[C@H](O)CCN3S2(=O)=O)ccc(C#N)c1Cl
InChIKey: XFADBKORAWPWJX-VXGBXAGGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 327.79, ALogP 1.02, HBA 4, HBD 1, PSA 84.64, QED 0.83
Compound (SMILES): O=S1(=O)N=C(Nc2ccccc2Cl)Nc2c(O)cc(Cl)cc21
InChIKey: YNIFITPRIRUSIA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 358.21, ALogP 3.28, HBA 5, HBD 3, PSA 90.79, QED 0.68
Compound (SMILES): O=S1(=O)N=C(Nc2ccccc2Br)Nc2c(O)cc(Cl)cc21
InChIKey: GPAMUYHZZSXOLG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 402.66, ALogP 3.39, HBA 5, HBD 3, PSA 90.79, QED 0.64
Compound (SMILES): COC(=O)[C@@H]1[C@H](O)CCN1S(=O)(=O)Nc1ccc(C#N)c(Cl)c1C
InChIKey: GAWBUFHNXCHJCS-YPMHNXCESA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at androgen receptor in mouse C2C12 cells by receptor transactivation assay
Measurement: EC50 = 7459 nM (pChEMBL 5.130000114440918)
Descriptors: MW 373.82, ALogP 0.79, HBA 6, HBD 2, PSA 119.73, QED 0.75
Compound (SMILES): O=S1(=O)N=C(Nc2cccc(Br)c2)Nc2c(O)cc(Cl)cc21
InChIKey: UODZJYIOOOSYBW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 402.66, ALogP 3.39, HBA 5, HBD 3, PSA 90.79, QED 0.64
Compound (SMILES): Cc1c(NS(=O)(=O)N2CC[C@@H](O)[C@H]2C(=O)O)ccc(C#N)c1Cl
InChIKey: NKZVQILFXGAMOQ-PWSUYJOCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at androgen receptor in mouse C2C12 cells by receptor transactivation assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 359.79, ALogP 0.7, HBA 5, HBD 3, PSA 130.73, QED 0.72
Compound (SMILES): COC(=O)[C@@H]1[C@H](O)CCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1C
InChIKey: SFJHXIKHAFLZTL-MFKMUULPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 358.8, ALogP 0.82, HBA 6, HBD 1, PSA 107.7, QED 0.8
Compound (SMILES): O=S1(=O)N=C(Nc2ccc(Br)cc2)Nc2c(O)cc(Cl)cc21
InChIKey: DDMADENTIPFCJG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 402.66, ALogP 3.39, HBA 5, HBD 3, PSA 90.79, QED 0.64
Compound (SMILES): O=S1(=O)N=C(Nc2cccc(F)c2Cl)Nc2c(O)cc(Cl)cc21
InChIKey: LVXWALKAOMXUDJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 376.2, ALogP 3.42, HBA 5, HBD 3, PSA 90.79, QED 0.66
Compound (SMILES): O=S1(=O)N=C(Nc2ccc(F)cc2Br)Nc2c(O)cc(Cl)cc21
InChIKey: FOQSYIXDPXDTKX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.65, ALogP 3.53, HBA 5, HBD 3, PSA 90.79, QED 0.61
Compound (SMILES): O=S1(=O)N=C(Nc2cc(F)ccc2Br)Nc2c(O)cc(Cl)cc21
InChIKey: KSBSGEOBNFESAI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 420.65, ALogP 3.53, HBA 5, HBD 3, PSA 90.79, QED 0.61
Compound (SMILES): O=C(O)Cc1csc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc12
InChIKey: JBPZDKKCFFLXRS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 433.41, ALogP 5.78, HBA 5, HBD 1, PSA 72.56, QED 0.42
Compound (SMILES): O=S1(=O)N=C(Nc2c(F)cccc2Br)Nc2c(O)cc(Cl)cc21
InChIKey: MGNPAGUVQLDGRQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 420.65, ALogP 3.53, HBA 5, HBD 3, PSA 90.79, QED 0.61
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(CC(=O)O)coc2c1
InChIKey: MKYMMWPWWXRSRX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.43, ALogP 6.09, HBA 5, HBD 1, PSA 72.56, QED 0.39
Compound (SMILES): O=C(O)Cc1coc2cc(OCc3cc(-c4ccc(Cl)cc4)on3)ccc12
InChIKey: USGOBGVRHPNUJT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 383.79, ALogP 4.95, HBA 5, HBD 1, PSA 85.7, QED 0.51
Compound (SMILES): Cc1ccccc1NC1=NS(=O)(=O)c2cc(Cl)cc(O)c2N1
InChIKey: PTBVCMUKXIAPNF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 337.79, ALogP 2.94, HBA 5, HBD 3, PSA 90.79, QED 0.7
Compound (SMILES): O=C(O)Cc1coc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc12
InChIKey: ABYFOELKELEOKM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 417.34, ALogP 5.31, HBA 5, HBD 1, PSA 85.7, QED 0.46
Compound (SMILES): O=S1(=O)N=C(Nc2ccccc2-c2ccccc2)Nc2c(O)cc(Cl)cc21
InChIKey: ZMMHPWURJDODJF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 399.86, ALogP 4.29, HBA 5, HBD 3, PSA 90.79, QED 0.56
Compound (SMILES): Cc1cc2c(CC(=O)O)csc2cc1OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIKey: HEJBWSQANOAUTK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 477.53, ALogP 6.87, HBA 5, HBD 1, PSA 59.42, QED 0.33
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1cc(Cl)c2c(CC(=O)O)csc2c1
InChIKey: KQXRKZBFMUIPSS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 497.95, ALogP 7.21, HBA 5, HBD 1, PSA 59.42, QED 0.31
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(Cl)cc3)on2)cc2scc(CC(=O)O)c12
InChIKey: GTZMHMRAOJUYKJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 413.88, ALogP 5.72, HBA 5, HBD 1, PSA 72.56, QED 0.44
Compound (SMILES): Cc1cc2c(CC(=O)O)csc2cc1OCc1cc(-c2ccc(Cl)cc2)on1
InChIKey: ZVKBDHBUPHRNRS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 413.88, ALogP 5.72, HBA 5, HBD 1, PSA 72.56, QED 0.44
Compound (SMILES): O=C(O)Cc1csc2cc(OCc3cc(-c4ccc(Cl)cc4)on3)cc(Cl)c12
InChIKey: YKBNKZOCKAZLRU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 434.3, ALogP 6.07, HBA 5, HBD 1, PSA 72.56, QED 0.4
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)on2)cc2scc(CC(=O)O)c12
InChIKey: ONHPYXIGAYSAKE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 447.43, ALogP 6.09, HBA 5, HBD 1, PSA 72.56, QED 0.39
Compound (SMILES): O=C(O)Cc1csc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)cc(Cl)c12
InChIKey: NYCOHPNFMJTKMD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 467.85, ALogP 6.43, HBA 5, HBD 1, PSA 72.56, QED 0.35
Compound (SMILES): O=C(O)Cc1csc2cc(OCc3ccccc3COc3ccc(C(F)(F)F)cc3)ccc12
InChIKey: JXINCKMDJNKMBL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 472.48, ALogP 6.71, HBA 4, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): Cc1cc2c(CC(=O)O)csc2cc1OCc1ccccc1COc1ccc(C(F)(F)F)cc1
InChIKey: YDNAXUMKGRAZTP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 486.51, ALogP 7.01, HBA 4, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): O=C(O)Cc1csc2cc(OCc3cccc(COc4ccc(C(F)(F)F)cc4)c3)ccc12
InChIKey: PSCZHGLGZAJATA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 472.48, ALogP 6.71, HBA 4, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): O=C(O)Cc1csc2cc(OCc3ccc(COc4ccc(C(F)(F)F)cc4)cc3)ccc12
InChIKey: AGRKTWIASZYTNW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 472.48, ALogP 6.71, HBA 4, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): O=C(O)Cc1coc2cc(OCc3ccccc3COc3ccc(C(F)(F)F)cc3)ccc12
InChIKey: VCBLIAOVKZSFHN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.42, ALogP 6.24, HBA 4, HBD 1, PSA 68.9, QED 0.34
Compound (SMILES): O=C(O)Cc1coc2cc(OCc3cccc(COc4ccc(C(F)(F)F)cc4)c3)ccc12
InChIKey: WUEITGSPHUOFIP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 456.42, ALogP 6.24, HBA 4, HBD 1, PSA 68.9, QED 0.34
Compound (SMILES): O=C(O)Cc1coc2cc(OCc3ccc(COc4ccc(C(F)(F)F)cc4)cc3)ccc12
InChIKey: ZJLARBDRTDXSIO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 456.42, ALogP 6.24, HBA 4, HBD 1, PSA 68.9, QED 0.34
Compound (SMILES): Cc1nc(C(F)(F)F)sc1COc1ccc2c(ccn2CC(=O)O)c1
InChIKey: PYEXAJOHIMHJGE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 370.35, ALogP 4.09, HBA 5, HBD 1, PSA 64.35, QED 0.73
Compound (SMILES): O=C(O)Cn1ccc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc21
InChIKey: GPOKBAQNQTXHEM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 416.36, ALogP 4.98, HBA 5, HBD 1, PSA 77.49, QED 0.48
Compound (SMILES): O=C(O)Cn1ccc2cc(OCc3ccccc3COc3ccc(C(F)(F)F)cc3)ccc21
InChIKey: YAJRCQJLKBPIDO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA
Measurement: IC50 = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 455.43, ALogP 5.9, HBA 4, HBD 1, PSA 60.69, QED 0.36
Compound (SMILES): O=C(O)Cn1ccc2cc(OCc3cccc(COc4ccc(C(F)(F)F)cc4)c3)ccc21
InChIKey: HPRZJTYQTBHRKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 455.43, ALogP 5.9, HBA 4, HBD 1, PSA 60.69, QED 0.36
Compound (SMILES): O=C(O)Cn1ccc2cc(OCc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)ccc21
InChIKey: ZDAMGGKWEUMTPY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 441.4, ALogP 6.12, HBA 4, HBD 1, PSA 60.69, QED 0.38
Compound (SMILES): Cc1nc(C(F)(F)F)sc1CSc1ccc2c(ccn2CC(=O)O)c1
InChIKey: SBRYXHXGTIWXKI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 386.42, ALogP 4.8, HBA 5, HBD 1, PSA 55.12, QED 0.64
Compound (SMILES): COc1ccccc1NC1=NS(=O)(=O)c2cc(Cl)cc(O)c2N1
InChIKey: OQRMXVGSPSGCDH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 353.79, ALogP 2.64, HBA 6, HBD 3, PSA 100.02, QED 0.72
Compound (SMILES): O=S1(=O)N=C(Nc2ccccc2Oc2ccccc2)Nc2c(O)cc(Cl)cc21
InChIKey: MMQIFRNECQUCRE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 415.86, ALogP 4.42, HBA 6, HBD 3, PSA 100.02, QED 0.55
Compound (SMILES): O=S1(=O)N=C(Nc2ccccc2C(F)(F)F)Nc2c(O)cc(Cl)cc21
InChIKey: OQOVFBCDOYXCAA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 391.76, ALogP 3.65, HBA 5, HBD 3, PSA 90.79, QED 0.65
Compound (SMILES): O=S1(=O)N=C(Nc2ccccc2OC(F)(F)F)Nc2c(O)cc(Cl)cc21
InChIKey: KBFUWLNJDXWAPQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 407.76, ALogP 3.53, HBA 6, HBD 3, PSA 100.02, QED 0.66
Compound (SMILES): O=S1(=O)N=C(Nc2ccccc2N2CCOCC2)Nc2c(O)cc(Cl)cc21
InChIKey: KDQXEGUZGISBSA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.87, ALogP 2.46, HBA 7, HBD 3, PSA 103.26, QED 0.66
Compound (SMILES): CC(=O)c1ccccc1NC1=NS(=O)(=O)c2cc(Cl)cc(O)c2N1
InChIKey: CBLHBDWAZBPMGA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 365.8, ALogP 2.83, HBA 6, HBD 3, PSA 107.86, QED 0.56
Compound (SMILES): O=C(O)c1ccccc1NC1=NS(=O)(=O)c2cc(Cl)cc(O)c2N1
InChIKey: HBQXDEUGYBDOOW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.77, ALogP 2.33, HBA 6, HBD 4, PSA 128.09, QED 0.6
Compound (SMILES): O=S1(=O)N=C(Nc2ccccc2Cl)Nc2c(O)cccc21
InChIKey: OPHVRMBDDUQBHY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 323.76, ALogP 2.63, HBA 5, HBD 3, PSA 90.79, QED 0.7
Compound (SMILES): O=S1(=O)N=C(Nc2ccccc2Br)Nc2c(O)cc(F)cc21
InChIKey: CTSSEROLMFDPHL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 386.2, ALogP 2.88, HBA 5, HBD 3, PSA 90.79, QED 0.66
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(Br)cc1)n2CCC(N)=O)C1CCCCC1
InChIKey: NPPZPEXJTKIXER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 526.44, ALogP 4.33, HBA 5, HBD 2, PSA 110.32, QED 0.48
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NCC(C)c3ccccc3)cc2)c1
InChIKey: UVPBFECAUWNWJG-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from IP receptor in human platelet membrane
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 453.54, ALogP 5.42, HBA 4, HBD 2, PSA 84.23, QED 0.37
Compound (SMILES): O=S1(=O)N=C(Nc2ccccc2Br)Nc2c(O)cc(Br)cc21
InChIKey: VNDBWCAKDZRRNY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 447.11, ALogP 3.5, HBA 5, HBD 3, PSA 90.79, QED 0.58
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(F)cc1)n2CCC(N)=O)C1CCCCC1
InChIKey: IYYJMJYGTSRZFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 465.53, ALogP 3.71, HBA 5, HBD 2, PSA 110.32, QED 0.55
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc([N+](=O)[O-])cc1)n2CCC(N)=O)C1CCCCC1
InChIKey: BADPLEONPHCMDZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 492.54, ALogP 3.48, HBA 7, HBD 2, PSA 153.46, QED 0.36
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccc(F)c1)n2CCC(N)=O)C1CCCCC1
InChIKey: SQBWSWHAAIQVFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 465.53, ALogP 3.71, HBA 5, HBD 2, PSA 110.32, QED 0.55
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NCc3ccccc3)cc2)c1
InChIKey: SEAZTZMUWJVBFD-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from IP receptor in human platelet membrane
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 425.49, ALogP 4.82, HBA 4, HBD 2, PSA 84.23, QED 0.44
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O)C1CCCCC1
InChIKey: FQKVJCREIJRVNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 472.55, ALogP 3.44, HBA 6, HBD 2, PSA 134.11, QED 0.54
Compound (SMILES): Cc1ccccc1C(=O)Nc1nc2cc(C(=O)N(C)C3CCCCC3)ccc2n1CCC(N)=O
InChIKey: FNXVJFNFVIRKEU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 461.57, ALogP 3.88, HBA 5, HBD 2, PSA 110.32, QED 0.56
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NCCc3ccccc3)cc2)c1
InChIKey: KPPPOECZYRZUMH-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from IP receptor in human platelet membrane
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 439.52, ALogP 4.86, HBA 4, HBD 2, PSA 84.23, QED 0.41
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cnco1)n2CCC(N)=O)C1CCCCC1
InChIKey: YLWZWYDMYANSHU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 438.49, ALogP 2.56, HBA 7, HBD 2, PSA 136.35, QED 0.58
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccnc1)n2CCC(N)=O)C1CCCCC1
InChIKey: CFPKBGQZSYJRNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 448.53, ALogP 2.96, HBA 6, HBD 2, PSA 123.21, QED 0.58
Compound (SMILES): NC(=O)CCn1c(NC(=O)c2ccsc2)nc2cc(C(=O)NC3CCCCC3)ccc21
InChIKey: WJFHDSLGZITKRZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 439.54, ALogP 3.29, HBA 6, HBD 3, PSA 119.11, QED 0.52
Compound (SMILES): NC(=O)CCn1c(NC(=O)c2ccccc2)nc2cc(C(=O)NC3CCCCC3)ccc21
InChIKey: JOEQBUIAUWMVDT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.51, ALogP 3.23, HBA 5, HBD 3, PSA 119.11, QED 0.53
Compound (SMILES): NC(=O)CCn1c(NC(=O)c2ccccc2)nc2cc(C(=O)N(C3CCCCC3)C3CCCCC3)ccc21
InChIKey: QTWZRRQQWNQCMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 515.66, ALogP 5.27, HBA 5, HBD 2, PSA 110.32, QED 0.43
Compound (SMILES): CC(C)N(C)C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O
InChIKey: MHGBQBOLQZGDLP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 407.47, ALogP 2.64, HBA 5, HBD 2, PSA 110.32, QED 0.63
Compound (SMILES): CCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O)C1CCCCC1
InChIKey: RDBFGHLYQLYGNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 461.57, ALogP 3.96, HBA 5, HBD 2, PSA 110.32, QED 0.53
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NC(C)c3ccccc3)cc2)c1
InChIKey: HLDSMJBDGJWNMP-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from IP receptor in human platelet membrane
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 439.52, ALogP 5.38, HBA 4, HBD 2, PSA 84.23, QED 0.4
Compound (SMILES): C=CCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O)C1CCCCC1
InChIKey: GIRDQOYFXWGMLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 473.58, ALogP 4.12, HBA 5, HBD 2, PSA 110.32, QED 0.46
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)N(C)CCc3ccccc3)cc2)c1
InChIKey: RRSGDPMETGVLHG-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from IP receptor in human platelet membrane
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 453.54, ALogP 5.21, HBA 4, HBD 1, PSA 75.44, QED 0.4
Compound (SMILES): CCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(Br)cc1)n2CCC(N)=O)C1CCCCC1
InChIKey: LMHXANVPOCTCND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 540.46, ALogP 4.72, HBA 5, HBD 2, PSA 110.32, QED 0.43
Compound (SMILES): C=CCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(Br)cc1)n2CCC(N)=O)C1CCCCC1
InChIKey: GFSUPLWNXMKMDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 552.47, ALogP 4.89, HBA 5, HBD 2, PSA 110.32, QED 0.37
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)N[C@H]3C[C@@H]3c3ccccc3)cc2)c1
InChIKey: IXLVUUFUDRJUSL-RPBOFIJWSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from IP receptor in human platelet membrane
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 451.53, ALogP 5.18, HBA 4, HBD 2, PSA 84.23, QED 0.41
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O)c1ccccc1
InChIKey: NGHIMGBPEPCNOT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 441.49, ALogP 3.44, HBA 5, HBD 2, PSA 110.32, QED 0.46
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NC[C@H](C)c3ccccc3)cc2)c1
InChIKey: UVPBFECAUWNWJG-IBGZPJMESA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from IP receptor in human platelet membrane
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 453.54, ALogP 5.42, HBA 4, HBD 2, PSA 84.23, QED 0.37
Compound (SMILES): CCOC(=O)CCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21
InChIKey: YFYHSMVMPADFTA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 482.61, ALogP 4.71, HBA 7, HBD 1, PSA 93.53, QED 0.47
Compound (SMILES): CNC(=O)CCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21
InChIKey: LZDRAGWKPJNEQC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 467.6, ALogP 3.89, HBA 6, HBD 2, PSA 96.33, QED 0.55
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCC(N)=O)C1CCCCC1
InChIKey: GAEJFRRXRHOGOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 467.6, ALogP 4.02, HBA 6, HBD 2, PSA 110.32, QED 0.52
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NC[C@@H](C)c3ccccc3)cc2)c1
InChIKey: UVPBFECAUWNWJG-LJQANCHMSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from IP receptor in human platelet membrane
Measurement: IC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 453.54, ALogP 5.42, HBA 4, HBD 2, PSA 84.23, QED 0.37
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)N[C@H](Cc3ccccc3)C(=O)O)cc2)c1
InChIKey: YONIHIOBDIZSOE-XMMPIXPASA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from IP receptor in human platelet membrane
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 483.52, ALogP 4.32, HBA 5, HBD 3, PSA 121.53, QED 0.33
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)c1
InChIKey: YONIHIOBDIZSOE-DEOSSOPVSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from IP receptor in human platelet membrane
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 483.52, ALogP 4.32, HBA 5, HBD 3, PSA 121.53, QED 0.33
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCCC(N)=O)C1CCCCC1
InChIKey: XUYIOELVCRUWKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 481.62, ALogP 4.41, HBA 6, HBD 2, PSA 110.32, QED 0.44
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NCCc3ccccn3)cc2)c1
InChIKey: GBMAKHHLAZSSEA-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from IP receptor in human platelet membrane
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 440.5, ALogP 4.26, HBA 5, HBD 2, PSA 97.12, QED 0.43
Compound (SMILES): CN(C(=O)c1ccc2[nH]c(NC(=O)c3cccs3)nc2c1)C1CCCCC1
InChIKey: IMNPKIIYTUQSLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 382.49, ALogP 4.28, HBA 4, HBD 2, PSA 78.09, QED 0.71
Compound (SMILES): CCCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21
InChIKey: INHGUDXXUIVKLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 424.57, ALogP 5.16, HBA 5, HBD 1, PSA 67.23, QED 0.59
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NCCc3cccnc3)cc2)c1
InChIKey: CLVPIRKSQDLCNR-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from IP receptor in human platelet membrane
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.5, ALogP 4.26, HBA 5, HBD 2, PSA 97.12, QED 0.43
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCc1ccccc1)C1CCCCC1
InChIKey: CAJXAEQNBKVKTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 486.64, ALogP 6, HBA 5, HBD 1, PSA 67.23, QED 0.35
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCO)C1CCCCC1
InChIKey: NABMXRNHLTVSKG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 426.54, ALogP 3.75, HBA 6, HBD 2, PSA 87.46, QED 0.63
Compound (SMILES): O=[N+]([O-])c1cc(O)c2c(c1)S(=O)(=O)N=C(Nc1ccccc1Br)N2
InChIKey: YKEVWJLHADDVBF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 413.21, ALogP 2.65, HBA 7, HBD 3, PSA 133.93, QED 0.39
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NCCc3ccncc3)cc2)c1
InChIKey: KQZORFFPGQAIKO-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from IP receptor in human platelet membrane
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 440.5, ALogP 4.26, HBA 5, HBD 2, PSA 97.12, QED 0.43
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCO)C1CCCCC1
InChIKey: IVYRBVOBDZPTIK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 440.57, ALogP 4.14, HBA 6, HBD 2, PSA 87.46, QED 0.58
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCN)C1CCCCC1
InChIKey: FCKYGPKVIITXMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 439.59, ALogP 4.1, HBA 6, HBD 2, PSA 93.25, QED 0.58