lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(F)c1
InChIKey: XFCBZLRZOYZTSH-GIPWTMENSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 439.87, ALogP 3.99, HBA 4, HBD 1, PSA 76.23, QED 0.62
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(Br)c1
InChIKey: HTTQXFNNULAJHM-GIPWTMENSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 500.77, ALogP 4.61, HBA 4, HBD 1, PSA 76.23, QED 0.53
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccnc1
InChIKey: WWRWMFVFGCQTFC-WYRIXSBYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 422.87, ALogP 3.24, HBA 5, HBD 1, PSA 89.12, QED 0.65
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1ccccn1
InChIKey: TWQMTZMVDLJNNX-WYRIXSBYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha
Measurement: EC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 422.87, ALogP 3.24, HBA 5, HBD 1, PSA 89.12, QED 0.65
Compound (SMILES): CN(C)c1nnc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)o1
InChIKey: IPFQNBHHJCPINI-DMZKTXOQSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 474.95, ALogP 4.28, HBA 6, HBD 1, PSA 92.09, QED 0.46
Compound (SMILES): Cc1noc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)n1
InChIKey: QZUURSVVTAUZTJ-ASSNKEHSSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 445.9, ALogP 4.52, HBA 5, HBD 1, PSA 88.85, QED 0.5
Compound (SMILES): COC(=O)c1noc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)n1
InChIKey: ZEJSYWOLUBDLES-IPQOISQHSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 489.91, ALogP 4, HBA 7, HBD 1, PSA 115.15, QED 0.42
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: JVKJRYOUUUPISP-ZRDIBKRKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 536.53, ALogP 6.06, HBA 5, HBD 1, PSA 77.4, QED 0.21
Compound (SMILES): Cc1cc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)ccc1C(F)(F)F
InChIKey: GLODNFWHCDAVLU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 409.42, ALogP 5.27, HBA 5, HBD 1, PSA 55.63, QED 0.49
Compound (SMILES): Cc1ccc(Cn2c3c(c4cccc(C(=O)O)c42)CCCC3)cc1
InChIKey: OCEQUHDUIXJPKS-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human H-FABP by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.4, ALogP 4.58, HBA 2, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CCNCC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIKey: MWTCMQXTURNBFI-HZCBDIJESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by time resolved fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 537.67, ALogP 3.94, HBA 9, HBD 3, PSA 122.8, QED 0.3
Compound (SMILES): COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CCN(C(C)=O)CC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIKey: PXOJXTKZVIEYLV-RQNOJGIXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by time resolved fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 579.71, ALogP 4.2, HBA 9, HBD 2, PSA 131.08, QED 0.31
Compound (SMILES): CCOC(=O)N1CCN([C@H]2CC[C@H](n3nc(-c4ccc5nc(Cc6ccccc6OC)[nH]c5c4)c4c(N)ncnc43)CC2)CC1
InChIKey: IWSFWGQTDDJZPR-RQNOJGIXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by time resolved fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 609.74, ALogP 4.81, HBA 10, HBD 2, PSA 140.31, QED 0.27
Compound (SMILES): COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CCN(C(=O)N(C)C)CC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIKey: FHQQNAHMJMQUKJ-RQNOJGIXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by time resolved fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 608.75, ALogP 4.33, HBA 9, HBD 2, PSA 134.32, QED 0.29
Compound (SMILES): COCCCN1CCN([C@H]2CC[C@H](n3nc(-c4ccc5nc(Cc6ccccc6OC)[nH]c5c4)c4c(N)ncnc43)CC2)CC1
InChIKey: JHZWEYCWMPNVEC-DIVCQZSQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by time resolved fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 609.78, ALogP 4.69, HBA 10, HBD 2, PSA 123.24, QED 0.22
Compound (SMILES): COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CCN(CC6CC6)CC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIKey: BJSZKHZJEOKFJO-DIVCQZSQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by time resolved fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 591.76, ALogP 5.06, HBA 9, HBD 2, PSA 114.01, QED 0.26
Compound (SMILES): CC[C@@H](Nc1nsnc1Nc1cccc(C(=O)N(C)C)c1O)c1cc(C)co1
InChIKey: MJPRWHQXMDLDCM-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of IL8 from CXCR2 receptor
Measurement: Ki = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 401.49, ALogP 4.15, HBA 8, HBD 3, PSA 103.52, QED 0.51
Compound (SMILES): CC(C)Sc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: QPFAGTVKCMQHRW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 245.27, ALogP 4.08, HBA 2, HBD 0, PSA 23.79, QED 0.73
Compound (SMILES): Cc1cccc(-n2nc(C(=O)N(c3ccccc3)c3ccccc3)cc2C)c1C(=O)N1Cc2ccccc2C[C@@H]1CO
InChIKey: PKQWGZFPCGTPLJ-SSEXGKCCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 556.67, ALogP 6.03, HBA 5, HBD 1, PSA 78.67, QED 0.28
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccccc1
InChIKey: VKXYLXZLODSKCD-QZTJIDSGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells by calcium influx assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 296.41, ALogP 2.37, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CC(C)(C[C@H]1CC[C@H](N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1)C(N)=O
InChIKey: IHCALAXDURTKCT-WIRVKHDMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed HEK293 cells by scintillation proximity assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 454.53, ALogP 4.52, HBA 3, HBD 2, PSA 83.63, QED 0.64
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](CC3(C(N)=O)CC3)CC2)cc1)C(F)(F)F
InChIKey: TXSGIOUUDTVDCZ-VPKVUBIPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed HEK293 cells by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 452.52, ALogP 4.28, HBA 3, HBD 2, PSA 83.63, QED 0.65
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCN(CC3(C#N)CC3)CC2)cc1)C(F)(F)F
InChIKey: WMPWYZOZCDRMIX-NRFANRHFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed HEK293 cells by scintillation proximity assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 435.49, ALogP 3.83, HBA 4, HBD 1, PSA 67.57, QED 0.74
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(Oc5ccccn5)c(Cl)c4)c3s2)C1)N1CCOCC1
InChIKey: LJKWMYHCZOUEOQ-UYAOXDASSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by SPA assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 577.07, ALogP 4.83, HBA 10, HBD 2, PSA 110.73, QED 0.32
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: UYJWJPAEASSWOT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 542.6, ALogP 6.59, HBA 7, HBD 1, PSA 92.59, QED 0.26
Compound (SMILES): COC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: WUCULNIWKNLKMF-IPQOISQHSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 500.83, ALogP 5.64, HBA 4, HBD 1, PSA 76.23, QED 0.47
Compound (SMILES): COC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1cccc(Cl)c1
InChIKey: YJSNRRWHVBEGIG-DMZKTXOQSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha
Measurement: EC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 466.39, ALogP 4.99, HBA 4, HBD 1, PSA 76.23, QED 0.55
Compound (SMILES): COC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1Cl
InChIKey: GVGFPQNEINNGIL-DMZKTXOQSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha
Measurement: EC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 466.39, ALogP 4.99, HBA 4, HBD 1, PSA 76.23, QED 0.55
Compound (SMILES): COC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1OC
InChIKey: GYQVWNOSYMGCOY-FATZIPQQSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 461.97, ALogP 4.34, HBA 5, HBD 1, PSA 85.46, QED 0.57
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)nc3c2C1)S(=O)(=O)c1ccccc1
InChIKey: QUJZEJMHCCGRNR-WYRIXSBYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha
Measurement: EC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 422.87, ALogP 3.24, HBA 5, HBD 1, PSA 89.12, QED 0.51
Compound (SMILES): CNC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1ccccc1
InChIKey: OESYIXZKTVZBJV-ODXCJYRJSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha
Measurement: EC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 420.89, ALogP 3.42, HBA 3, HBD 2, PSA 79.03, QED 0.68
Compound (SMILES): CN(C)C(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1ccccc1
InChIKey: ULNCPHZNOMRNFX-ASSNKEHSSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 434.92, ALogP 3.76, HBA 3, HBD 1, PSA 70.24, QED 0.68
Compound (SMILES): O=S(=O)(c1ccccc1)[C@](F)(c1nnco1)[C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1
InChIKey: OUYZAPGHALHUNN-ODXCJYRJSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 431.88, ALogP 4.22, HBA 5, HBD 1, PSA 88.85, QED 0.52
Compound (SMILES): CN(C)c1noc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)n1
InChIKey: LIBSEWDVSYHTJA-DMZKTXOQSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 474.95, ALogP 4.28, HBA 6, HBD 1, PSA 92.09, QED 0.46
Compound (SMILES): N#Cc1noc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)n1
InChIKey: KUGVSWWEVJUUPC-GTJPDFRWSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 456.89, ALogP 4.09, HBA 6, HBD 1, PSA 112.64, QED 0.49
Compound (SMILES): O=C(O)c1cccc2c3c(n(Cc4ccccc4)c12)CCCC3
InChIKey: VDOXYKGIKBUISK-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human H-FABP by fluorescence polarization assay
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 305.38, ALogP 4.27, HBA 2, HBD 1, PSA 42.23, QED 0.79
Compound (SMILES): CCCn1c2c(c3cccc(C(=O)O)c31)CCCC2
InChIKey: NMZDHQPFVKHPLW-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human A-FABP by scintillation proximity assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 257.33, ALogP 3.63, HBA 2, HBD 1, PSA 42.23, QED 0.91
Compound (SMILES): CCCn1c2c(c3cccc(C(=O)O)c31)CCCCC2
InChIKey: RVCKUNHESHQUNQ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human A-FABP by scintillation proximity assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 271.36, ALogP 4.02, HBA 2, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): O=C(O)c1cccc2c3c(n(Cc4cccc(F)c4)c12)CCCCC3
InChIKey: RUJFFIVSARSIQZ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human H-FABP by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.39, ALogP 4.8, HBA 2, HBD 1, PSA 42.23, QED 0.7
Compound (SMILES): O=C(O)c1cccc2c3c(n(Cc4ccc(F)cc4)c12)CCCCC3
InChIKey: FMUMFWSDSKAPPX-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human H-FABP by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.39, ALogP 4.8, HBA 2, HBD 1, PSA 42.23, QED 0.7
Compound (SMILES): O=C(O)c1cccc2c3c(n(Cc4ccccc4C(F)(F)F)c12)CCCCC3
InChIKey: XBEYMPQYMQFLBW-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human H-FABP by fluorescence polarization assay
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 387.4, ALogP 5.68, HBA 2, HBD 1, PSA 42.23, QED 0.59
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](c3cccnc3)CC2)cc1)C(F)(F)F
InChIKey: FLRYWTWLHWACRP-GRWTVWFQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 432.49, ALogP 5.18, HBA 3, HBD 1, PSA 53.43, QED 0.71
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCN(CC3(C(N)=O)CC3)CC2)cc1)C(F)(F)F
InChIKey: FAVXIEFZKPJZRT-NRFANRHFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed HEK293 cells by scintillation proximity assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 453.51, ALogP 2.79, HBA 4, HBD 2, PSA 86.87, QED 0.66
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)CC4=O
InChIKey: LBYSMOKWYNTVFB-RHSMJXSCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 4579 nM (pChEMBL 5.340000152587891)
Descriptors: MW 346.51, ALogP 4.92, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): COC(=O)[C@](F)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1cccc(Cl)c1
InChIKey: KPQLWJWAGXJIST-GTJPDFRWSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha
Measurement: EC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 470.35, ALogP 4.89, HBA 4, HBD 1, PSA 76.23, QED 0.55
Compound (SMILES): COC(=O)[C@](F)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1cccc(F)c1
InChIKey: TUWUXPOHUVIUKC-GTJPDFRWSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 453.89, ALogP 4.38, HBA 4, HBD 1, PSA 76.23, QED 0.59
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(OC)c1
InChIKey: MBYSDJHWBSSHJB-GTJPDFRWSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 451.9, ALogP 3.86, HBA 5, HBD 1, PSA 85.46, QED 0.6
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(Cl)c1
InChIKey: MTRFPHKOVNDQRZ-GIPWTMENSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 456.32, ALogP 4.5, HBA 4, HBD 1, PSA 76.23, QED 0.59
Compound (SMILES): Cc1nnc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)o1
InChIKey: QGRVHWHTSMJVAO-ASSNKEHSSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 445.9, ALogP 4.52, HBA 5, HBD 1, PSA 88.85, QED 0.5
Compound (SMILES): O=S(=O)(c1ccccc1)[C@](F)(c1nnc(C2CC2)o1)[C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1
InChIKey: FDPTZOBGHHQMTN-FATZIPQQSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 471.94, ALogP 5.09, HBA 5, HBD 1, PSA 88.85, QED 0.44
Compound (SMILES): CCCS(=O)(=O)N1CCC(c2ccccn2)([C@H](C)NC(=O)c2ccccc2OC(F)(F)F)CC1
InChIKey: PZNSZHOMCVJOPD-KRWDZBQOSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of glycine transporter 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.56, ALogP 3.87, HBA 5, HBD 1, PSA 88.6, QED 0.6
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)cc2)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: FWXDOAJVHKVIGZ-MHWRWJLKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 182.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 500.55, ALogP 5.78, HBA 5, HBD 1, PSA 77.4, QED 0.3
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccccc2Cl)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: YRNMFFAATGUXJI-JQIJEIRASA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 1682 nM (pChEMBL 5.769999980926514)
Descriptors: MW 517.01, ALogP 6.3, HBA 5, HBD 1, PSA 77.4, QED 0.27
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: VFPCUKZABWVHOZ-GXDHUFHOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 92.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 551.45, ALogP 6.95, HBA 5, HBD 1, PSA 77.4, QED 0.23
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(Cl)cc2Cl)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: ZLKKXGDPGPOUCH-GXDHUFHOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 1542 nM (pChEMBL 5.809999942779541)
Descriptors: MW 551.45, ALogP 6.95, HBA 5, HBD 1, PSA 77.4, QED 0.23
Compound (SMILES): Fc1ccc(CNc2ccccc2-c2cn(-c3cccc(Cl)c3)nn2)cc1F
InChIKey: AVYGZBWDEFYCMY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.83, ALogP 5.48, HBA 4, HBD 1, PSA 42.74, QED 0.49
Compound (SMILES): Clc1cccc(-n2cc(-c3ccccc3NCc3ccc4c(c3)OCO4)nn2)c1
InChIKey: NMBKGBDYMASKKJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.86, ALogP 4.93, HBA 6, HBD 1, PSA 61.2, QED 0.51
Compound (SMILES): FC(F)(F)c1cccc(-n2cc(-c3ccccc3NCc3ccc4c(c3)OCO4)nn2)c1
InChIKey: WYCUNUZJMVIFBY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.41, ALogP 5.29, HBA 6, HBD 1, PSA 61.2, QED 0.46
Compound (SMILES): Clc1cccc(-n2cc(-c3ccccc3NCc3ccnc4ccccc34)nn2)c1
InChIKey: MVXJUUULTQHKSR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 411.9, ALogP 5.75, HBA 5, HBD 1, PSA 55.63, QED 0.4
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N1
InChIKey: WOSHLTWGKJOHON-VROINQGHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 467.7, ALogP 3.78, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: DYLJVOXRWLXDIG-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Binding affinity to NTR2 (unknown origin)
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 587.08, ALogP 5.77, HBA 7, HBD 2, PSA 115.57, QED 0.28
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: PXNTUYAGLGTUKX-MHZLTWQESA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Displacement of [125I]NT at rat NTS2 overexpressed in CHOK1 cells after 30 mins by gamma counting
Measurement: Ki = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 549.03, ALogP 5.52, HBA 7, HBD 2, PSA 115.57, QED 0.3
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: ZQUSYVORYNBGLG-FQEVSTJZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in CHOK1 cells by beta-arrestin assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 522.99, ALogP 4.99, HBA 7, HBD 2, PSA 115.57, QED 0.32
Compound (SMILES): Cc1ccc([C@H](Nc2nsnc2Nc2cccc(C(=O)N(C)C)c2O)C(F)(F)F)o1
InChIKey: RRCQIPREKQKIMK-AWEZNQCLSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of IL8 from CXCR2 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 441.44, ALogP 4.31, HBA 8, HBD 3, PSA 103.52, QED 0.49
Compound (SMILES): Cc1ccc([C@H](Nc2nsnc2Nc2cccc(C(=O)N(C)C)c2O)C(C)C)o1
InChIKey: UNPQYPMTWSIZRR-MRXNPFEDSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of IL8 from CXCR2 receptor
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 415.52, ALogP 4.4, HBA 8, HBD 3, PSA 103.52, QED 0.49
Compound (SMILES): Cc1ccc([C@H](Nc2nsnc2Nc2cccc(C(=O)N(C)C)c2O)C(C)(C)C)o1
InChIKey: QPFHUUXBBCZCOF-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of IL8 from CXCR2 receptor
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 429.55, ALogP 4.79, HBA 8, HBD 3, PSA 103.52, QED 0.48
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c2ccco2)C(C)(C)C)c1O
InChIKey: PSPSMPJFVZTXSD-INIZCTEOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of IL8 from CXCR2 receptor
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 415.52, ALogP 4.48, HBA 8, HBD 3, PSA 103.52, QED 0.51
Compound (SMILES): N#Cc1ccc(SCC2CC2)cc1C(F)(F)F
InChIKey: ZVICGEBBYBNKII-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 257.28, ALogP 4.08, HBA 2, HBD 0, PSA 23.79, QED 0.76
Compound (SMILES): N#Cc1ccc(SCC2CCC2)cc1C(F)(F)F
InChIKey: CWRQOQMAAKJYRU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 271.31, ALogP 4.47, HBA 2, HBD 0, PSA 23.79, QED 0.76
Compound (SMILES): N#Cc1ccc(SC2CCC2)cc1C(F)(F)F
InChIKey: MTWXAKNDRBJUFB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 257.28, ALogP 4.22, HBA 2, HBD 0, PSA 23.79, QED 0.79
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2c(ccn2C)c1
InChIKey: NBYYGODJBZAJJF-WOJBJXKFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells by calcium influx assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.48, ALogP 2.86, HBA 3, HBD 0, PSA 28.48, QED 0.78
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2occc2c1
InChIKey: KNSUADXKFTZSIZ-RTBURBONSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells by calcium influx assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 336.44, ALogP 3.12, HBA 3, HBD 0, PSA 36.69, QED 0.79
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2c(c1)CCO2
InChIKey: BSAYMXGAHRLDCA-RTBURBONSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells by calcium influx assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.45, ALogP 2.31, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): C[C@H](OC(=O)N[C@@H]1CN2CCC1CC2)c1ccccc1F
InChIKey: HQYLURGLNKLOQJ-XHDPSFHLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human recombinant alpha7 nAchR
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 292.35, ALogP 2.71, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): Cc1cc(Oc2ccc(Nc3ncnc4cc(C#C[C@@H]5C[C@@H](OC(=O)N6CCOCC6)CN5)sc34)cc2Cl)no1
InChIKey: SBYLTLVZZWSDEP-IEBWSBKVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by HTRF assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 581.05, ALogP 4.73, HBA 11, HBD 2, PSA 123.87, QED 0.32
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(Oc5ccnc6ccc(F)cc56)c(Cl)c4)c3s2)C1)N1CCOCC1
InChIKey: FCKGEOQXHWZJHO-IFMALSPDSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 645.12, ALogP 6.12, HBA 10, HBD 2, PSA 110.73, QED 0.22
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(NCc4cccc(Oc5ccccc5)c4)c3s2)C1)N1CCOCC1
InChIKey: BGHXZIFCCVTXMJ-RCZVLFRGSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by HTRF assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 555.66, ALogP 4.65, HBA 9, HBD 2, PSA 97.84, QED 0.33
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(Cc5ccccc5)cc4)c3s2)C1)N1CCOCC1
InChIKey: QAOIGWCWWITZTC-JWQCQUIFSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 539.66, ALogP 4.58, HBA 8, HBD 2, PSA 88.61, QED 0.36
Compound (SMILES): CN(C)CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: CRQMAEDPCQSZBK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 585.67, ALogP 6.13, HBA 8, HBD 1, PSA 95.83, QED 0.24
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3cc(-c4cn(CCN5CCCC5)cn4)sc23)c(F)c1)N1CCN(c2ccccc2)C1=O
InChIKey: HPCRKJXLHNPYNB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 611.7, ALogP 6.66, HBA 8, HBD 1, PSA 95.83, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3cc(-c4cn(CCCN5CCCC5)cn4)sc23)c(F)c1)N1CCN(c2ccccc2)C1=O
InChIKey: HBNFTDDTRWSQBS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 625.73, ALogP 7.05, HBA 8, HBD 1, PSA 95.83, QED 0.19
Compound (SMILES): Cn1ccnc1-c1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)c2s1
InChIKey: RKTKWXXUXXANFZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 528.57, ALogP 6.1, HBA 7, HBD 1, PSA 92.59, QED 0.3
Compound (SMILES): CCn1ccnc1-c1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)c2s1
InChIKey: JHTHXZUWKNWHSN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 542.6, ALogP 6.59, HBA 7, HBD 1, PSA 92.59, QED 0.26
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCNCC5)cc4)sc23)c(F)c1)N1CCN(c2ccccc2)C1=O
InChIKey: KPPTZOUOPSHOGH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 622.73, ALogP 6.77, HBA 7, HBD 2, PSA 90.04, QED 0.21
Compound (SMILES): CN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)N6CCN(c7ccccc7)C6=O)cc5F)c4s3)cc2)CC1
InChIKey: RIXXXEWTJFUQDB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 636.75, ALogP 7.12, HBA 7, HBD 1, PSA 81.25, QED 0.21
Compound (SMILES): CNC(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)N6CCN(c7ccccc7)C6=O)cc5F)c4s3)cc2)CC1
InChIKey: WOBLFEIWTSKVMT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 679.78, ALogP 6.83, HBA 7, HBD 2, PSA 110.35, QED 0.2
Compound (SMILES): CN1CCN(CCN(C)Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)N6CCN(c7ccccc7)C6=O)cc5F)c4s3)cc2)CC1
InChIKey: CVUXIABNRCIXRF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 693.85, ALogP 7.05, HBA 8, HBD 1, PSA 84.49, QED 0.17
Compound (SMILES): CC(=O)c1cccc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: FOSNOEXXSOQKEV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 566.61, ALogP 7.57, HBA 6, HBD 1, PSA 91.84, QED 0.21
Compound (SMILES): CN(C)[C@H]1CCN(C(=O)c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)C1
InChIKey: BPDPKBWIXIMZMC-NRFANRHFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 588.67, ALogP 5.48, HBA 7, HBD 1, PSA 98.32, QED 0.32
Compound (SMILES): CN1CC=C(c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)CC1
InChIKey: HQHYTWCENUFKDZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 543.62, ALogP 6.42, HBA 6, HBD 1, PSA 78.01, QED 0.31
Compound (SMILES): CCCS(=O)(=O)N1CCC(c2ccccn2)([C@H](C)NC(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: QGHIGFQXHIFPDD-INIZCTEOSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of glycine transporter 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.45, ALogP 4.28, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): CCCS(=O)(=O)N1CCC(c2ccccn2)([C@H](C)NC(=O)c2cc(F)cc(F)c2Cl)CC1
InChIKey: GVYNCFZOJJTICP-HNNXBMFYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of glycine transporter 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.98, ALogP 3.91, HBA 4, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(CC2CCCCO2)CC1
InChIKey: CXKGTZSQYOOQTD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of Glyt2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 491.48, ALogP 4.5, HBA 4, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): CCCS(=O)(=O)N1CCC(CCOC)(CNC(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: VVYSPESZCSGACZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of Glyt2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.42, ALogP 3.58, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C2CCCCC2O)CC1
InChIKey: LJAKXRVZCGXZJI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of Glyt2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 491.48, ALogP 4.1, HBA 4, HBD 2, PSA 86.71, QED 0.6
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](C#N)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: OIXPMIDLWQZIEU-HVCNVCAESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 456.51, ALogP 5.47, HBA 3, HBD 1, PSA 64.33, QED 0.65
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: BLPSUPVBLUQWCY-ZRDIBKRKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 321.3 nM (pChEMBL 6.489999771118164)
Descriptors: MW 551.45, ALogP 6.95, HBA 5, HBD 1, PSA 77.4, QED 0.23
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)cc2F)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: UBNSGCTUWHAIHZ-GXDHUFHOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 115.3 nM (pChEMBL 6.940000057220459)
Descriptors: MW 518.54, ALogP 5.92, HBA 5, HBD 1, PSA 77.4, QED 0.28
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)ccc2F)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: OEKPGHNPFCOPBQ-GXDHUFHOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 156.7 nM (pChEMBL 6.800000190734863)
Descriptors: MW 518.54, ALogP 5.92, HBA 5, HBD 1, PSA 77.4, QED 0.28
Compound (SMILES): FC(F)(F)c1cccc(-n2cc(-c3ccccc3NCc3ccnc4ccccc34)nn2)c1
InChIKey: CWVKNIDRKPXYHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 445.45, ALogP 6.11, HBA 5, HBD 1, PSA 55.63, QED 0.35
Compound (SMILES): Clc1cccc(-n2cc(-c3ccccc3NCc3c[nH]cn3)nn2)c1
InChIKey: GGOCVZPECZJMOG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.81, ALogP 3.92, HBA 5, HBD 2, PSA 71.42, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1nn[nH]c1NCc1ccncc1
InChIKey: XYIHHICGXIOGRV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.76, ALogP 2.72, HBA 5, HBD 3, PSA 95.59, QED 0.67
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c2cc3ccccc3o2)C(C)(C)C)c1O
InChIKey: YBVUBBQBGQEQGX-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of IL8 from CXCR2 receptor
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 465.58, ALogP 5.63, HBA 8, HBD 3, PSA 103.52, QED 0.32
Compound (SMILES): Cc1ccc([C@H](Nc2nsnc2Nc2cccc(C(=O)N(C)C)c2O)C(C)C)s1
InChIKey: WQQRGHYPOXQFDN-MRXNPFEDSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of IL8 from CXCR2 receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 431.59, ALogP 4.87, HBA 8, HBD 3, PSA 90.38, QED 0.46
Compound (SMILES): Cc1ccc([C@H](Nc2nsnc2Nc2cccc(C(=O)N3CCOCC3)c2O)C(C)(C)C)o1
InChIKey: NIUFWLRAJGPQGH-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of IL8 from CXCR2 receptor
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 471.58, ALogP 4.56, HBA 9, HBD 3, PSA 112.75, QED 0.45
Compound (SMILES): CC[C@@H](Nc1nsnc1Nc1ccc(C(F)(F)F)c(C(=O)N(C)C)c1O)c1ccc(C)o1
InChIKey: MWABJGSIPHBDDC-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of IL8 from CXCR2 receptor
Measurement: Ki = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 469.49, ALogP 5.17, HBA 8, HBD 3, PSA 103.52, QED 0.41
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2CCc2ccccc21
InChIKey: AQURMEIWPYGRPB-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Binding affinity to rat sst2 receptor
Measurement: Kd = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 512.65, ALogP 4.89, HBA 5, HBD 0, PSA 69.93, QED 0.32
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2C=Cc2ccccc21
InChIKey: HYSQHKYRRHCWCP-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Binding affinity to rat sst2 receptor
Measurement: Kd = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 510.64, ALogP 5.27, HBA 5, HBD 0, PSA 69.93, QED 0.31
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(Sc5ccccn5)cc4)c3s2)C1)N1CCOCC1
InChIKey: WCDMWNJUWOHGEY-NHCUHLMSSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 558.69, ALogP 4.53, HBA 10, HBD 2, PSA 101.5, QED 0.34
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(Sc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCOCC1
InChIKey: RJZPDKUWHMCJNM-TZIWHRDSSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by HTRF assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 610.14, ALogP 5.93, HBA 9, HBD 2, PSA 88.61, QED 0.27
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3s2)C1)N1CCOCC1
InChIKey: SDHRCQGCPUPURT-ILBGXUMGSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 579.69, ALogP 4.38, HBA 10, HBD 2, PSA 106.43, QED 0.3
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3s2)C1)N1CCOCC1
InChIKey: LRLNQABHVFTDEO-ILBGXUMGSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 597.68, ALogP 4.52, HBA 10, HBD 2, PSA 106.43, QED 0.29
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5cc(F)ccc5F)c4)c3s2)C1)N1CCOCC1
InChIKey: HRADRJGXRLBLGD-ISKFKSNPSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 615.67, ALogP 4.66, HBA 10, HBD 2, PSA 106.43, QED 0.28
Compound (SMILES): CC(c1cccc(F)c1)n1ncc2cc(Nc3ncnc4cc(C#C[C@@H]5C[C@@H](OC(=O)N6CCOCC6)CN5)sc34)ccc21
InChIKey: OMNUQQMMTVDCHE-JYHRCJKBSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 611.7, ALogP 5.08, HBA 10, HBD 2, PSA 106.43, QED 0.27
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5S(=O)(=O)c5cccc(F)c5)c4)c3s2)C1)N1CCOCC1
InChIKey: DNGKMKTZKCGWMO-FYYLOGMGSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by HTRF assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 647.71, ALogP 3.71, HBA 12, HBD 2, PSA 140.57, QED 0.27
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5S(=O)(=O)c5ccsc5)c4)c3s2)C1)N1CCOCC1
InChIKey: HAYQBGMCBFKTMA-IFMALSPDSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by SPA assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 634.77, ALogP 4.24, HBA 12, HBD 2, PSA 127.68, QED 0.27
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5Cc5ccccc5)c4)c3s2)C1)N1CCOCC1
InChIKey: JKMMLNQHOCOLSR-AOYPEHQESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 578.7, ALogP 4.99, HBA 9, HBD 2, PSA 93.54, QED 0.28
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5CCc5ccccc5)c4)c3s2)C1)N1CCOCC1
InChIKey: JOAKGRBKTPJXHB-XNMGPUDCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by SPA assay
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 592.73, ALogP 5.18, HBA 9, HBD 2, PSA 93.54, QED 0.26
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5Cc5cscn5)c4)c3s2)C1)N1CCOCC1
InChIKey: OMQOMUUJUACRFX-NFBKMPQASA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 585.72, ALogP 4.45, HBA 11, HBD 2, PSA 106.43, QED 0.29
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(c4)c(F)cn5Cc4ccccc4)c3s2)C1)N1CCOCC1
InChIKey: VURXMUNOWCBINZ-ISKFKSNPSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 596.69, ALogP 5.13, HBA 9, HBD 2, PSA 93.54, QED 0.27
Compound (SMILES): O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: FRHDZWLQTMKUPC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by virtual HTS assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 450.5, ALogP 4.7, HBA 7, HBD 3, PSA 117.39, QED 0.18