lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CC(C)(C)CNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.[Cl-]
InChIKey: QGABIKDAGIJUTH-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 361.51, ALogP 4.3, HBA 2, HBD 2, PSA 34.94, QED 0.52
Compound (SMILES): CC(C)NCCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.[Cl-]
InChIKey: UQCLYNQTNCBNOO-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 347.49, ALogP 4.1, HBA 2, HBD 3, PSA 43.73, QED 0.36
Compound (SMILES): C[n+]1c2ccccc2c(NCCCN2CCCCC2)c2[nH]c3ccccc3c21.[Cl-]
InChIKey: IUGDDBKQBHLLCH-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.52, ALogP 4.59, HBA 2, HBD 2, PSA 34.94, QED 0.4
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.[Cl-]
InChIKey: KVDZSQVEWLLVGB-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 389.57, ALogP 5.22, HBA 2, HBD 2, PSA 34.94, QED 0.41
Compound (SMILES): CCOC(=O)N1C2C=C(CN3CCC(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)CC1CC2
InChIKey: VJFABTBDUNBUDS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 by [35S]GTP-gamma-S binding assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 498.52, ALogP 4.75, HBA 4, HBD 2, PSA 73.91, QED 0.45
Compound (SMILES): CC(=O)N1C2C=C(CN3CCC(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)CC1CC2
InChIKey: PJXKTIHQTMUAES-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 by [35S]GTP-gamma-S binding assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 468.5, ALogP 4.14, HBA 3, HBD 2, PSA 64.68, QED 0.52
Compound (SMILES): CC(C)C(=O)N1C2C=C(CN3CCC(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)CC1CC2
InChIKey: GGBWNPOUKFVSCD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 by [35S]GTP-gamma-S binding assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 496.55, ALogP 4.78, HBA 3, HBD 2, PSA 64.68, QED 0.46
Compound (SMILES): O=C(Nc1cc(F)cc(C(F)(F)F)c1)NC1CCN(CC2=CC3CCC(C2)N3C(=O)C2CC2)CC1
InChIKey: LEASHGSZLZHMRT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 by [35S]GTP-gamma-S binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 494.53, ALogP 4.53, HBA 3, HBD 2, PSA 64.68, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)N1C2C=C(CN3CCC(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)CC1CC2
InChIKey: CDCZLRGESVEODJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 by [35S]GTP-gamma-S binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 510.58, ALogP 5.17, HBA 3, HBD 2, PSA 64.68, QED 0.43
Compound (SMILES): CC(=O)N1C2C=C(CN3CCC(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)CC1CCC2
InChIKey: MWIHVEWWSLNWOC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 by [35S]GTP-gamma-S binding assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 482.52, ALogP 4.53, HBA 3, HBD 2, PSA 64.68, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)N1C2C=C(CN3CCC(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)CC1CCC2
InChIKey: BWCFXDSZIVLIME-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 by [35S]GTP-gamma-S binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 524.6, ALogP 5.56, HBA 3, HBD 2, PSA 64.68, QED 0.4
Compound (SMILES): CC(=O)c1cccc(NC(=O)NC2CCN(CC3=CC4CCCC(C3)N4C(C)=O)CC2)c1
InChIKey: HUCOTUJSXRZDGC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 by [35S]GTP-gamma-S binding assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 438.57, ALogP 3.57, HBA 4, HBD 2, PSA 81.75, QED 0.54
Compound (SMILES): CC(=O)N1C2C=C(CN3CCC(NC(=O)Nc4cccc(OC(C)C)c4)CC3)CC1CCC2
InChIKey: BGASECYWIDYDAE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 by [35S]GTP-gamma-S binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 454.62, ALogP 4.16, HBA 4, HBD 2, PSA 73.91, QED 0.63
Compound (SMILES): CC(=O)N1C2C=C(CN3CCC(NC(=O)Nc4cc(F)cc(OC(C)C)c4)CC3)CC1CCC2
InChIKey: CDGXEEULJKFSAV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 by [35S]GTP-gamma-S binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 472.61, ALogP 4.3, HBA 4, HBD 2, PSA 73.91, QED 0.61
Compound (SMILES): CC(=O)N1C2CCC1CC(CN1CCC(NC(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC1)C2
InChIKey: UUIZLNSNFOSYKR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 by [35S]GTP-gamma-S binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 470.51, ALogP 4.22, HBA 3, HBD 2, PSA 64.68, QED 0.65
Compound (SMILES): CC(=O)N1C2C=C(CN3C4CCC3CC(NC(=O)Nc3cc(F)cc(C(F)(F)F)c3)C4)CC1CCC2
InChIKey: IENZWNOPOBXYDA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 by [35S]GTP-gamma-S binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 508.56, ALogP 5.06, HBA 3, HBD 2, PSA 64.68, QED 0.44
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCC(N)=O)cc3)nc2n1
InChIKey: ZIEOPLAPGXNRCU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 429.55, ALogP 4.05, HBA 6, HBD 2, PSA 93.79, QED 0.25
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCCN4CCN(C)CC4)cc3)nc2n1
InChIKey: XAWKMEQMBAPUEE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 498.7, ALogP 4.81, HBA 7, HBD 1, PSA 57.18, QED 0.2
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4c[nH]cn4)cc3)nc2n1
InChIKey: HUGJYXBFDDAZEO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 452.59, ALogP 5.14, HBA 6, HBD 2, PSA 79.38, QED 0.19
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4nc[nH]n4)cc3)nc2n1
InChIKey: KDUCDPQJPZCUHG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 453.58, ALogP 4.53, HBA 7, HBD 2, PSA 92.27, QED 0.2
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4nccs4)cc3)nc2n1
InChIKey: ZKGZBXPPWINVIJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 469.64, ALogP 5.87, HBA 7, HBD 1, PSA 63.59, QED 0.17
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4cccnc4)cc3)nc2n1
InChIKey: YKSZOTJOGVGVFR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 463.61, ALogP 5.81, HBA 6, HBD 1, PSA 63.59, QED 0.18
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCCn4ccnc4)cc3)nc2n1
InChIKey: ZOGXVEIGBUMVTR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 466.61, ALogP 5.46, HBA 7, HBD 1, PSA 68.52, QED 0.18
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN(C)CCc4cn[nH]c4)cc3)nc2n1
InChIKey: GQEPHZRQVGFQLK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 1521 nM (pChEMBL 5.820000171661377)
Descriptors: MW 466.61, ALogP 5.48, HBA 6, HBD 1, PSA 70.59, QED 0.24
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4n[nH]c(C)n4)cc3)nc2n1
InChIKey: AYDUKKLNEOXCBX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 467.6, ALogP 4.84, HBA 7, HBD 2, PSA 92.27, QED 0.19
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4n[nH]c(-c5ccccc5)n4)cc3)nc2n1
InChIKey: XCLXTQXITHWASE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 529.67, ALogP 6.2, HBA 7, HBD 2, PSA 92.27, QED 0.13
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4nnc(N)s4)cc3)nc2n1
InChIKey: ZFGVHTJRILVQEN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 485.64, ALogP 4.85, HBA 9, HBD 2, PSA 102.5, QED 0.18
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCC(=O)c4ccccc4N)cc3)nc2n1
InChIKey: LQOQPLJMWKFALQ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 505.65, ALogP 6.03, HBA 7, HBD 2, PSA 93.79, QED 0.08
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(C(N)=O)CC4)cc3)nc2n1
InChIKey: GSNOJXUTLNGZEZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 469.61, ALogP 4.78, HBA 6, HBD 1, PSA 85, QED 0.32
Compound (SMILES): CCNC(=O)NC1CCN(Cc2ccc(-c3nc4nc(SC)ncc4cc3-c3ccccc3)cc2)CC1
InChIKey: HOMHJTJWACGWMP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 512.68, ALogP 5.36, HBA 6, HBD 2, PSA 83.04, QED 0.26
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(C(=O)NCCC(N)=O)CC4)cc3)nc2n1
InChIKey: AYBAQJBGLXKFMK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 540.69, ALogP 4.28, HBA 7, HBD 2, PSA 114.1, QED 0.24
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(NC(=O)CNC(C)=O)CC4)cc3)nc2n1
InChIKey: QCSBUEMDGVYHPM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 540.69, ALogP 4.3, HBA 7, HBD 2, PSA 100.11, QED 0.25
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(N)s5)CC4)cc3)nc2n1
InChIKey: BVMOTFUJGCIPKD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 525.71, ALogP 5.89, HBA 9, HBD 1, PSA 93.71, QED 0.22
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(C(=O)Nc5ccncc5)CC4)cc3)nc2n1
InChIKey: XVJPZVILDPXQTC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 546.7, ALogP 6.33, HBA 7, HBD 1, PSA 83.9, QED 0.19
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nc(-c6cccnc6)no5)CC4)cc3)nc2n1
InChIKey: FMXCGIWWQFOSTJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 571.71, ALogP 6.91, HBA 9, HBD 0, PSA 93.72, QED 0.15
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5cc(-c6ccncc6)[nH]n5)CC4)cc3)nc2n1
InChIKey: HEJHZECVCFFTIH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 569.74, ALogP 7.25, HBA 7, HBD 1, PSA 83.48, QED 0.16
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
InChIKey: JTBJVILIKCZILP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 570.73, ALogP 6.64, HBA 8, HBD 1, PSA 96.37, QED 0.17
Compound (SMILES): COc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
InChIKey: VOHKPPOYXDJURU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 554.66, ALogP 5.93, HBA 8, HBD 1, PSA 105.6, QED 0.26
Compound (SMILES): N#Cc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
InChIKey: CCGWIBJBGYEFLK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 549.64, ALogP 5.79, HBA 8, HBD 1, PSA 120.16, QED 0.28
Compound (SMILES): NC(=O)c1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
InChIKey: MKCRPVFQAIQPQA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 567.66, ALogP 5.02, HBA 8, HBD 2, PSA 139.46, QED 0.27
Compound (SMILES): CNc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
InChIKey: BGRGYPWSRFVWGD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 553.67, ALogP 5.96, HBA 8, HBD 2, PSA 108.4, QED 0.25
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSc2ncc[nH]2)cc1
InChIKey: ZDAODGSDINIBPY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 324.41, ALogP 3.54, HBA 4, HBD 3, PSA 83.8, QED 0.49
Compound (SMILES): Cn1ccnc1SCc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: NLOXIYZJGCEROB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.44, ALogP 3.55, HBA 5, HBD 2, PSA 72.94, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2ncc(Br)s2)cc1
InChIKey: VYYMOFXSMFKXOG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 403.31, ALogP 4.35, HBA 5, HBD 3, PSA 80.04, QED 0.55
Compound (SMILES): CSc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n[nH]1
InChIKey: RIPIPRQPCXZJSL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.44, ALogP 2.97, HBA 6, HBD 4, PSA 108.72, QED 0.4
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSc2nnc(-c3ccccc3)o2)cc1
InChIKey: SSFZJBIZFATNHN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 402.48, ALogP 4.86, HBA 6, HBD 2, PSA 94.04, QED 0.35
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2cc(-c3ccccc3)[nH]n2)cc1
InChIKey: HXMXNJWVDJDXHL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 383.45, ALogP 4.52, HBA 4, HBD 4, PSA 95.83, QED 0.37
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2ncc(-c3ccc(Cl)cc3)s2)cc1
InChIKey: NHZZEZPNQDAABH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 434.95, ALogP 5.91, HBA 5, HBD 3, PSA 80.04, QED 0.33
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIKey: YUGLYYVELHWGBE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 391.52, ALogP 5.42, HBA 5, HBD 2, PSA 68.01, QED 0.35
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIKey: HSSLGYDACJZTFW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 374.47, ALogP 4.69, HBA 4, HBD 3, PSA 83.8, QED 0.35
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nc3ccccc3[nH]2)cc1
InChIKey: XDBOAFOJZRJJBV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 357.42, ALogP 4.01, HBA 4, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nc3cc(Cl)ccc3o2)cc1
InChIKey: CTDCQJLZGINRKT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 392.85, ALogP 4.93, HBA 5, HBD 3, PSA 93.18, QED 0.42
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nc3ccc(Br)cc3s2)cc1
InChIKey: UBEDKYNGAVJFEP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 453.37, ALogP 5.51, HBA 5, HBD 3, PSA 80.04, QED 0.35
Compound (SMILES): COc1ccc2nc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)sc2c1
InChIKey: RVNVHIPWKUWMGL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 404.5, ALogP 4.75, HBA 6, HBD 3, PSA 89.27, QED 0.4
Compound (SMILES): COc1ccc2nc(SCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1
InChIKey: QKVOWBOTBUOZJM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 404.5, ALogP 4.7, HBA 5, HBD 3, PSA 93.03, QED 0.32
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSc2nc3ccc(NCc4cccnc4)cc3s2)cc1
InChIKey: AAXGKCJKCNFLDR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 497.65, ALogP 6.43, HBA 7, HBD 3, PSA 92.93, QED 0.17
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSc2nc3ccc(NCc4ccccn4)cc3s2)cc1
InChIKey: JSFUWUVMPZEHJW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 497.65, ALogP 6.43, HBA 7, HBD 3, PSA 92.93, QED 0.17
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSc2nc3ccc(NCCN4CCOCC4)cc3s2)cc1
InChIKey: TWGZILOJVHVTLA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 519.7, ALogP 5.17, HBA 8, HBD 3, PSA 92.51, QED 0.21
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3s2)cc1
InChIKey: UFNUYYXZNINYFN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 503.63, ALogP 4.45, HBA 8, HBD 3, PSA 101.74, QED 0.29
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(CCC)c1=O
InChIKey: IWZAITCKZZQXCV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 392.46, ALogP 2.62, HBA 7, HBD 1, PSA 90.5, QED 0.52
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(CCC)c1=O
InChIKey: NJXVKVMVLZPERB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 410.45, ALogP 2.76, HBA 7, HBD 1, PSA 90.5, QED 0.51
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CCC)c1=O
InChIKey: IDMQLXNSDSLNNR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 460.46, ALogP 3.64, HBA 7, HBD 1, PSA 90.5, QED 0.46
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc21
InChIKey: ZZJVLBUDTBEOFR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 322.33, ALogP 0.86, HBA 6, HBD 2, PSA 101.36, QED 0.58
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc21
InChIKey: GNRVZVXIQMSGSN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 336.36, ALogP 1.34, HBA 6, HBD 2, PSA 101.36, QED 0.59
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc21
InChIKey: CSFPQFUEAMSLTQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 350.38, ALogP 1.73, HBA 6, HBD 2, PSA 101.36, QED 0.57
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc21
InChIKey: QPQPJZBWDDDIBD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 364.41, ALogP 2.12, HBA 6, HBD 2, PSA 101.36, QED 0.55
Compound (SMILES): CC(C)Cn1c(=O)[nH]c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc21
InChIKey: LSRMIPLCSHSLEB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 364.41, ALogP 1.98, HBA 6, HBD 2, PSA 101.36, QED 0.57
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c12
InChIKey: CGSXQKBHWUONAL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 398.43, ALogP 2.37, HBA 6, HBD 2, PSA 101.36, QED 0.47
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c1=O
InChIKey: PAZHIGAJOKRYPV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 336.36, ALogP 1.34, HBA 6, HBD 2, PSA 101.36, QED 0.59
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c1=O
InChIKey: KAYVCWBEIZTVCN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 350.38, ALogP 1.73, HBA 6, HBD 2, PSA 101.36, QED 0.57
Compound (SMILES): CCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c1=O
InChIKey: KWOQGNHDXLJPBS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 364.41, ALogP 2.12, HBA 6, HBD 2, PSA 101.36, QED 0.55
Compound (SMILES): CC(C)Cn1c(=O)[nH]c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c1=O
InChIKey: HHCAKTUURWOQFA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 364.41, ALogP 1.98, HBA 6, HBD 2, PSA 101.36, QED 0.57
Compound (SMILES): O=c1[nH]c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c(=O)n1CC1CC1
InChIKey: RYWZIMZRPYRIOR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 362.39, ALogP 1.73, HBA 6, HBD 2, PSA 101.36, QED 0.56
Compound (SMILES): O=c1[nH]c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c(=O)n1Cc1ccccc1
InChIKey: VLTGPFGXMKPFJA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 398.43, ALogP 2.37, HBA 6, HBD 2, PSA 101.36, QED 0.47
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(F)c4)c3)[nH]c2c1=O
InChIKey: LMHCZAIOWQUQDU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 354.35, ALogP 1.48, HBA 6, HBD 2, PSA 101.36, QED 0.58
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O
InChIKey: OFXKKKKJJGJUBD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 404.35, ALogP 2.36, HBA 6, HBD 2, PSA 101.36, QED 0.55
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(F)c4)c3)[nH]c2c1=O
InChIKey: ZIRDIKJQVSWMQR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 368.37, ALogP 1.87, HBA 6, HBD 2, PSA 101.36, QED 0.56
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O
InChIKey: SEKFWEUZFWPIIW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor (unknown origin)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 418.38, ALogP 2.75, HBA 6, HBD 2, PSA 101.36, QED 0.52
Compound (SMILES): CCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(F)c4)c3)[nH]c2c1=O
InChIKey: JBGRNTKBOQPADE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 382.4, ALogP 2.26, HBA 6, HBD 2, PSA 101.36, QED 0.53
Compound (SMILES): CCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O
InChIKey: WHFPIHBGEYJNRV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 432.41, ALogP 3.14, HBA 6, HBD 2, PSA 101.36, QED 0.49
Compound (SMILES): CC(C)Cn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(F)c4)c3)[nH]c2c1=O
InChIKey: NMUVNLBTHYOWDK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 382.4, ALogP 2.12, HBA 6, HBD 2, PSA 101.36, QED 0.55
Compound (SMILES): CC(C)Cn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O
InChIKey: WALBISMSNYUHII-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 432.41, ALogP 3, HBA 6, HBD 2, PSA 101.36, QED 0.51
Compound (SMILES): O=c1[nH]c2nc(-c3cnn(Cc4cccc(F)c4)c3)[nH]c2c(=O)n1CC1CC1
InChIKey: MPEVYLSAXRNPKT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 380.38, ALogP 1.87, HBA 6, HBD 2, PSA 101.36, QED 0.55
Compound (SMILES): O=c1[nH]c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c(=O)n1CC1CC1
InChIKey: MEVIOSZNKOHQTG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 430.39, ALogP 2.75, HBA 6, HBD 2, PSA 101.36, QED 0.51
Compound (SMILES): Nc1ncnc2nc(-c3ccc(CN4CCC(c5nc6ccc(F)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: ZITKIWQPLLVEKI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 529.62, ALogP 6.34, HBA 6, HBD 2, PSA 96.61, QED 0.27
Compound (SMILES): Nc1ncnc2nc(-c3ccc(CN4CCC(n5ncc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: CCUQHOVPLNKBBL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 528.62, ALogP 4.5, HBA 10, HBD 2, PSA 137.55, QED 0.33
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(n5ncc6c(N)ncnc65)CC4)cc3)nc2n1
InChIKey: MAMNMVNADHVXSH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 559.7, ALogP 5.64, HBA 10, HBD 1, PSA 111.53, QED 0.2
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4noc(-c5ccccc5)n4)c3)[nH]c2c1=O
InChIKey: SFKVNTJTARTRFD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 418.42, ALogP 1.78, HBA 9, HBD 2, PSA 140.28, QED 0.43
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(Cl)cc5)n4)c3)[nH]c2c1=O
InChIKey: HWHLLTUJISZFDN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 452.86, ALogP 2.44, HBA 9, HBD 2, PSA 140.28, QED 0.4
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)c3)[nH]c2c1=O
InChIKey: KZGZJGCFZAFFTF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 486.41, ALogP 2.8, HBA 9, HBD 2, PSA 140.28, QED 0.38
Compound (SMILES): CCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(Cl)cc5)n4)c3)[nH]c2c1=O
InChIKey: QSEYHOMIGYEFFY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 466.89, ALogP 2.83, HBA 9, HBD 2, PSA 140.28, QED 0.38
Compound (SMILES): CC(C)Cn1c(=O)[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)c3)[nH]c2c1=O
InChIKey: DLJCOAYSXAVQNE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 500.44, ALogP 3.05, HBA 9, HBD 2, PSA 140.28, QED 0.37
Compound (SMILES): O=c1[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(Cl)cc5)n4)c3)[nH]c2c(=O)n1CC1CC1
InChIKey: FWCSLQNJBDINJZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 464.87, ALogP 2.44, HBA 9, HBD 2, PSA 140.28, QED 0.39
Compound (SMILES): O=c1[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)c3)[nH]c2c(=O)n1CC1CC1
InChIKey: KRBXOPQSJDTUNC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 498.43, ALogP 2.8, HBA 9, HBD 2, PSA 140.28, QED 0.37
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cc(-c5ccccc5)on4)c3)[nH]c2c1=O
InChIKey: IUHRTIPHEUHZTC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 417.43, ALogP 2.39, HBA 8, HBD 2, PSA 127.39, QED 0.44
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cc(-c5ccc(Cl)cc5)on4)c3)[nH]c2c1=O
InChIKey: KFTSTPKLPSPVSO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 451.87, ALogP 3.04, HBA 8, HBD 2, PSA 127.39, QED 0.41
Compound (SMILES): CC(C)Cn1c(=O)[nH]c2nc(-c3cnn(Cc4cc(-c5ccccc5)on4)c3)[nH]c2c1=O
InChIKey: CSYIINADKKUNIM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 431.46, ALogP 2.64, HBA 8, HBD 2, PSA 127.39, QED 0.43
Compound (SMILES): O=c1[nH]c2nc(-c3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5)on4)c3)[nH]c2c(=O)n1CC1CC1
InChIKey: IBGNDMUTTAHMDK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 497.44, ALogP 3.41, HBA 8, HBD 2, PSA 127.39, QED 0.37
Compound (SMILES): Cc1cc2c(CO)c(CCCCC(=O)O)n(CCc3ccccc3)c2cc1C(=O)O
InChIKey: GSHUXALZYZULQD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to GST tagged human beta 2 adrenergic receptor PDZ1 domain
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 409.48, ALogP 4.18, HBA 4, HBD 3, PSA 99.76, QED 0.44
Compound (SMILES): CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChIKey: QASFUMOKHFSJGL-LAFRSMQTSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 411.63, ALogP 5, HBA 3, HBD 2, PSA 41.49, QED 0.55
Compound (SMILES): CC(C)NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(C)C
InChIKey: QIMOZJSXOGGKAV-FHQWFHQGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to recombinant memapsin 2
Measurement: Ki = 564 nM (pChEMBL 6.25)
Descriptors: MW 679.88, ALogP 3.41, HBA 7, HBD 5, PSA 156.94, QED 0.16
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccc3cc[nH]c3c2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: SMQRADVWSPEEOF-XOUBVTBXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to recombinant memapsin 2
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 667.83, ALogP 4.55, HBA 6, HBD 5, PSA 143.63, QED 0.12
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccc3ccn(S(C)(=O)=O)c3c2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: IVOWVXLKWZXELP-OUJNJVGLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to recombinant memapsin 2
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 745.92, ALogP 3.83, HBA 9, HBD 4, PSA 166.91, QED 0.13
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)c1
InChIKey: HIQWWDCRULXYDF-SWROZOJRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human neuroblastoma cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 658.82, ALogP 4.07, HBA 7, HBD 4, PSA 137.07, QED 0.15
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)c1
InChIKey: HIQWWDCRULXYDF-ZCWDHQIGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to recombinant memapsin 2
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 658.82, ALogP 4.07, HBA 7, HBD 4, PSA 137.07, QED 0.15
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](CC(C)C)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)c1
InChIKey: BKBCKCGJQYFJJC-YYSPBGNDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to recombinant memapsin 2
Measurement: Ki = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 624.8, ALogP 3.88, HBA 7, HBD 4, PSA 137.07, QED 0.2
Compound (SMILES): COc1c(O)cc2cc1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)CC/C=C(\C)C(=O)N2
InChIKey: VFJOOSVDHSUNKR-DQJDZTSCSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 548.68, ALogP 4.09, HBA 8, HBD 4, PSA 149.57, QED 0.41
Compound (SMILES): CC(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: TYLAFXLTQJYGOT-MXUAVAHLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to recombinant memapsin 2
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 580.75, ALogP 3.27, HBA 6, HBD 4, PSA 127.84, QED 0.25
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NCc3nc(C)oc3C)cc(N(C)S(C)(=O)=O)c2)c1
InChIKey: XWXGQIHGYRQPIQ-XDFJSJKPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to recombinant memapsin 2
Measurement: Ki = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 663.8, ALogP 3.12, HBA 9, HBD 4, PSA 163.1, QED 0.15
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NC(C)c3nc(C)oc3C)cc(N(C)S(C)(=O)=O)c2)c1
InChIKey: ZVXULOKJHBSMDK-SLXSLGHESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to recombinant memapsin 2
Measurement: Ki = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 677.82, ALogP 3.68, HBA 9, HBD 4, PSA 163.1, QED 0.15
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCc2nc(C)oc2C)c1
InChIKey: AQVZMNPLRDUERC-DOEKTCAHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to recombinant memapsin 2
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 602.71, ALogP 1.82, HBA 10, HBD 4, PSA 169.09, QED 0.2
Compound (SMILES): CO[C@H]1C[C@H](C)Cc2cc(cc(O)c2O)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O
InChIKey: LQCLDVBADKXMJS-WCTXHBHRSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 534.65, ALogP 3.78, HBA 8, HBD 5, PSA 160.57, QED 0.22
Compound (SMILES): CO[C@H]1C[C@H](C)Cc2cc(O)cc(c2)NC(=O)/C=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O
InChIKey: PSWCTDDGKOXOPF-WPNUPFKDSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 in human SKBR3 cells
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 504.62, ALogP 3.69, HBA 7, HBD 4, PSA 140.34, QED 0.46
Compound (SMILES): N[C@H]1CCCN2c3cc(Cl)ccc3Oc3ccccc3[C@H]12
InChIKey: JQBLRKQJFDEAPH-SUMWQHHRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in CHO cells by luciferase assay
Measurement: EC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 300.79, ALogP 4.11, HBA 3, HBD 1, PSA 38.49, QED 0.8
Compound (SMILES): O=C(NC1CCCN2c3cc(Cl)ccc3Oc3ccccc3C12)C(F)(F)F
InChIKey: JNJFNFCZHXIGJI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in CHO cells by luciferase assay
Measurement: EC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 396.8, ALogP 4.83, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): O=C(N[C@H]1CCCN2c3ccccc3Oc3ccccc3[C@H]12)C(F)(F)F
InChIKey: LSXNTASPFDFMDK-SUMWQHHRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in CHO cells by luciferase assay
Measurement: EC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 362.35, ALogP 4.18, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CC(=O)N[C@H]1CCCN2c3cc(Cl)ccc3Oc3ccccc3[C@H]12
InChIKey: XZWVTNIZNLGGEW-HNAYVOBHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in CHO cells by luciferase assay
Measurement: EC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.83, ALogP 4.29, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): FC(F)(F)C(=S)N[C@H]1CCCN2c3cc(Cl)ccc3Oc3ccccc3[C@H]12
InChIKey: YVBHMLCAFDNLEA-SUMWQHHRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in CHO cells by luciferase assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 412.86, ALogP 5.64, HBA 3, HBD 1, PSA 24.5, QED 0.61
Compound (SMILES): Cc1nc(COC(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)(C)C)C(C)C)c(C)o1
InChIKey: GHQQZCMHUTUMJU-YJVJNSLESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to recombinant memapsin 2
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 659.85, ALogP 1.9, HBA 10, HBD 5, PSA 206.03, QED 0.17
Compound (SMILES): CN(C(=O)C(F)(F)F)[C@H]1CCCN2c3cc(Cl)ccc3Oc3ccccc3[C@H]12
InChIKey: FWZOQLQKXSHTIN-KBXCAEBGSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in CHO cells by luciferase assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 410.82, ALogP 5.18, HBA 3, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): N=C(N[C@H]1CCCN2c3cc(Cl)ccc3Oc3ccccc3[C@H]12)C(F)(F)F
InChIKey: HWFPRZBWYHEWSZ-SUMWQHHRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in CHO cells by luciferase assay
Measurement: EC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 395.81, ALogP 5.28, HBA 3, HBD 2, PSA 48.35, QED 0.51
Compound (SMILES): O=C(N[C@H]1CCCN2c3cc(Cl)ccc3Oc3ccccc3[C@H]12)OCCl
InChIKey: ABZQSJTWHDHDQW-KBXCAEBGSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in CHO cells by luciferase assay
Measurement: EC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 393.27, ALogP 5.08, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): CC(C)CNC(=S)N[C@H]1CCCN2c3cc(Cl)ccc3Oc3ccccc3[C@H]12
InChIKey: CCHXLIAEZCTVBK-LAUBAEHRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor expressed in CHO cells by luciferase assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 415.99, ALogP 5.28, HBA 3, HBD 2, PSA 36.53, QED 0.67
Compound (SMILES): CC(C)CN[C@H]1CCCN2c3cc(Cl)ccc3Oc3ccccc3[C@H]12
InChIKey: PIAONASJEJIRRU-LAUBAEHRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in CHO cells by luciferase assay
Measurement: EC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 356.9, ALogP 5.4, HBA 3, HBD 1, PSA 24.5, QED 0.8
Compound (SMILES): O=C(N[C@H]1CCCN2c3cc(Cl)ccc3Oc3ccccc3[C@H]12)C(F)(F)F
InChIKey: JNJFNFCZHXIGJI-SUMWQHHRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in CHO cells by luciferase assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 396.8, ALogP 4.83, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): O=C(N[C@@H]1CCCN2c3cc(Cl)ccc3Oc3ccccc3[C@@H]12)C(F)(F)F
InChIKey: JNJFNFCZHXIGJI-DYVFJYSZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in CHO cells by luciferase assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 396.8, ALogP 4.83, HBA 3, HBD 1, PSA 41.57, QED 0.75