lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCC(=O)N(C)C4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: SDXWDHXHERWGDY-ZOCRLUIKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 891.25, ALogP 9.1, HBA 7, HBD 4, PSA 138.61, QED 0.16
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCNC(=O)N(C)C4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: SCLTZUGPKWXVDE-IBSXURLBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 892.24, ALogP 8.5, HBA 7, HBD 5, PSA 150.64, QED 0.15
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)cc(-c3ccc(C(F)(F)F)cc3)oc2=O)cc1
InChIKey: CVCBPGCZOPVFKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.47, ALogP 6.06, HBA 4, HBD 0, PSA 64.35, QED 0.36
Compound (SMILES): CSc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)c(=O)o2)cc1
InChIKey: DCYGPUNFYABRST-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.56, ALogP 5.91, HBA 5, HBD 0, PSA 64.35, QED 0.34
Compound (SMILES): COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(C)[nH]c2c1
InChIKey: ABDLPIQRPBGQPA-UHFFFAOYSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 355.39, ALogP 3.74, HBA 5, HBD 1, PSA 69.78, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PQWLQPITPRNMST-KNTRFNDTSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 533.63, ALogP -0.12, HBA 7, HBD 6, PSA 191.16, QED 0.23
Compound (SMILES): CCN(CC)CCCN(C(=O)c1ccc(-c2ccccc2)[nH]1)C(C(=O)NC1CCCCC1)c1ccc(O)cc1
InChIKey: NSXDVCKTCUADKE-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity for human growth hormone secretagogue receptor was determined using [125I]ghrelin
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 530.71, ALogP 5.75, HBA 4, HBD 3, PSA 88.67, QED 0.28
Compound (SMILES): Cc1ccc(Nc2ncnn3cccc23)cc1O
InChIKey: QVHFAUADDZADAN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 240.27, ALogP 2.49, HBA 5, HBD 2, PSA 62.45, QED 0.72
Compound (SMILES): Cc1ccc(Nc2ncnn3ccc(C)c23)cc1O
InChIKey: ATRMGRIXDIZXRO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 254.29, ALogP 2.8, HBA 5, HBD 2, PSA 62.45, QED 0.74
Compound (SMILES): CC1CN(/C(=N/c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)NC2CCCCC2)CC(C)N1
InChIKey: QDDPPGFVMRPNTQ-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to human Melanocortin 5 receptor expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 530.54, ALogP 5.56, HBA 3, HBD 3, PSA 68.76, QED 0.34
Compound (SMILES): O=C(NCCCCN1CCC2=C(CCc3ccccc32)C1)c1ccc2ccccc2c1
InChIKey: RYRLCYVIEUDLTP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards dopamine D3 receptor in ventral striatal membranes of sprague-dawley rat brain by using [3H]-PD 128907 as radioligand
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 410.56, ALogP 5.46, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): CC(=O)NCC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: TYDIIFOJEQOKKN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human recombinant Melatonin receptor type 1 expressed in NIH3T3 cells
Measurement: Ki = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 292.34, ALogP 2.97, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): C[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)(C)C
InChIKey: QZSKAMODKPRYLL-DAZBKPSJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 609.72, ALogP 1.1, HBA 7, HBD 6, PSA 191.16, QED 0.21
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: UOOUZFYQYISYMV-HYUJZPPJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 567.64, ALogP 0.07, HBA 7, HBD 6, PSA 191.16, QED 0.21
Compound (SMILES): Nc1nc(N2CCN(Cc3ccc(Cl)cc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: RJBNWXOQBZXPPA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 410.87, ALogP 2.34, HBA 9, HBD 1, PSA 101.61, QED 0.55
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: GFOAMGZNDQKBRK-ZMVGRULKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 553.62, ALogP -0.31, HBA 7, HBD 6, PSA 191.16, QED 0.21
Compound (SMILES): Cn1nc(C(F)(F)F)c(CN2CCN(c3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c1Cl
InChIKey: BTPRCXIXYZWERG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 482.86, ALogP 2.09, HBA 11, HBD 1, PSA 119.43, QED 0.47
Compound (SMILES): O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(-n2cnnc2)cc1
InChIKey: IJVAIFAULSWKOA-XMMPIXPASA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay
Measurement: Ki = 3.73 nM (pChEMBL 8.430000305175781)
Descriptors: MW 585.47, ALogP 3.84, HBA 7, HBD 2, PSA 126.29, QED 0.32
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(C)=O)cc3)C[C@@]21C
InChIKey: ZDCMJDVSSLHLLQ-GCNJZUOMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 443.59, ALogP 4.93, HBA 3, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCNC(=O)OC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: AFESNDPGXPZTOQ-MESGNEMJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 879.19, ALogP 8.58, HBA 8, HBD 5, PSA 156.63, QED 0.15
Compound (SMILES): CN1CCN=C1c1ccc(CCNC(=O)C[C@@H]2C(=O)Nc3ccc(Cl)cc3N2S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: HVOUBEKGFNNHEI-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 616.14, ALogP 4.45, HBA 6, HBD 2, PSA 111.18, QED 0.3
Compound (SMILES): O=C(C[C@@H]1C(=O)Nc2ccc(Cl)cc2N1S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(-c2ncc[nH]2)cc1
InChIKey: SLVFSRDJYKZSDK-MUUNZHRXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 600.1, ALogP 5.15, HBA 5, HBD 3, PSA 124.26, QED 0.23
Compound (SMILES): NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AILVBOHFGXNHCC-TZPCGENMSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Compound was evaluated for agonist activity against B1 receptor in rat ileum longitudinal smooth muscle
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1032.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIKey: AGTPZUQKOYEAOH-MDKUUQCZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity against bradykinin B1 receptor in human HeLa cells assessed as inhibition of Des-Arg9-BK-induced increase in intracellular Ca2+ level by Fluro-4 direct calcium dye based fluorescence assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 998.2, ALogP -3.11, HBA 13, HBD 11, PSA 380.4, QED 0.02
Compound (SMILES): CC(=O)NCCN1c2ccccc2C=Cc2ccccc21
InChIKey: IFQPBACYXLNRAI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human recombinant Melatonin receptor type 1 expressed in NIH3T3 cells
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 278.36, ALogP 3.44, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(CCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIKey: KGFNJNKXZDKHJK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 532.66, ALogP 4.79, HBA 4, HBD 2, PSA 77.67, QED 0.42
Compound (SMILES): CCCCC(C(=O)NC1CCCCC1)N(CCCN(CC)CC)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIKey: QPNGSINODZKQRV-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity for human growth hormone secretagogue receptor was determined using [125I]ghrelin
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 494.72, ALogP 5.86, HBA 3, HBD 2, PSA 68.44, QED 0.35
Compound (SMILES): Nc1nc(N2CCN(Cc3ccncc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: ONKPUAFILFNANB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 377.41, ALogP 1.08, HBA 10, HBD 1, PSA 114.5, QED 0.56
Compound (SMILES): Cc1ncccc1CN1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIKey: OKRIENOGRUNHAX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 391.44, ALogP 1.39, HBA 10, HBD 1, PSA 114.5, QED 0.55
Compound (SMILES): O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(C2=NCCN2)cc1
InChIKey: HYJYRDCPGUEYND-XMMPIXPASA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 586.5, ALogP 3.61, HBA 6, HBD 3, PSA 119.97, QED 0.37
Compound (SMILES): Nc1nc(N2CCN(Cc3cnc4ccccc4c3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: XYTFWOCEJXZMBY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 427.47, ALogP 2.23, HBA 10, HBD 1, PSA 114.5, QED 0.46
Compound (SMILES): CCCCc1cc2c(cc1C(=C1CC1)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: QCWNVPMGGVCEIT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]9-cis-retinoic acid binding to human retinoid X receptor alpha ligand-binding domain expressed in Escherichia coli
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.61, ALogP 7.67, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)O
InChIKey: WVXVEIUCVHQPLR-ZONLJJFTSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 531.65, ALogP 0.42, HBA 6, HBD 5, PSA 170.93, QED 0.26
Compound (SMILES): O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(C2=NCCN2)cc1
InChIKey: XYVOFUHXLRVWII-MUUNZHRXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity of the [35S]- radiolabeled compound to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 567.67, ALogP 3.45, HBA 6, HBD 3, PSA 119.97, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: HFSQVQABGGNWIV-KLDBBTDTSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 569.66, ALogP 0.18, HBA 7, HBD 6, PSA 191.16, QED 0.19
Compound (SMILES): CCN(CC)CCCN(C(=O)c1ccc(-c2ccccc2)[nH]1)C(C)C(=O)NC1CCCCC1
InChIKey: AOJOWVZKOSBKPY-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity for human growth hormone secretagogue receptor was determined using [125I]ghrelin
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 452.64, ALogP 4.69, HBA 3, HBD 2, PSA 68.44, QED 0.52
Compound (SMILES): Nc1nc(N2CCN(Cc3c(F)ccc(F)c3F)CC2)nc2nc(-c3ccco3)nn12
InChIKey: AXSTVTUNUISZFM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 430.39, ALogP 2.1, HBA 9, HBD 1, PSA 101.61, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
InChIKey: WATLSOAGBAUOSK-CPDXTSBQSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibitory activity against transcription activator protein-1 (AP-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 801.85, ALogP -4.23, HBA 12, HBD 12, PSA 384.71, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
InChIKey: ATWOQXSJYLUOTD-RABCQHRBSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibitory activity against transcription activator protein-1 (AP-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 730.77, ALogP -3.86, HBA 11, HBD 11, PSA 341.62, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
InChIKey: PNKWLELYYAYOCA-QQCJEOGWSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibitory activity against transcription activator protein-1 (AP-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 745.74, ALogP -5.64, HBA 12, HBD 12, PSA 384.71, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
InChIKey: ICMZIZLOTXEMHW-QQCJEOGWSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibitory activity against transcription activator protein-1 (AP-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 745.74, ALogP -5.64, HBA 12, HBD 12, PSA 384.71, QED 0.04
Compound (SMILES): CCCCOc1cc2c(cc1C(=C1CC1)c1ccc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIKey: RTYKCOJGCHYBLB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]9-cis-retinoic acid binding to human retinoid X receptor alpha ligand-binding domain expressed in Escherichia coli
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 433.59, ALogP 6.9, HBA 3, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: OJLKUGHWQOZDMH-ZJZGAYNASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 524.62, ALogP 1.21, HBA 6, HBD 5, PSA 162.06, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCCCC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: QMPOYTKMXHPCTF-QXGCSZDQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 609.72, ALogP 1.1, HBA 7, HBD 6, PSA 191.16, QED 0.19
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2ccccc2c1)C(C)(C)C
InChIKey: VKAWYUDNOUEXGC-ORYQWCPZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 438.57, ALogP 2.91, HBA 4, HBD 3, PSA 90.54, QED 0.65
Compound (SMILES): Nc1nc(N2CCN(Cc3c(Cl)cncc3Cl)CC2)nc2nc(-c3ccco3)nn12
InChIKey: WHALMEZLXLYARI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 446.3, ALogP 2.39, HBA 10, HBD 1, PSA 114.5, QED 0.5
Compound (SMILES): N/C(=N/O)c1ccc(Oc2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])c1
InChIKey: UTRNOVASSGSOCT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against wild-type PfDHFR (Plasmodium falciparum dihydrofolate reductase)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 342.14, ALogP 3.79, HBA 5, HBD 2, PSA 110.98, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: XETLAQRJXHDSSN-RSYUGDCRSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 561.68, ALogP 0.51, HBA 7, HBD 6, PSA 191.16, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N(C1CCCCC1)[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: CPCDMCRMDUXWOH-RAAUGIHRSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 601.74, ALogP 1.53, HBA 7, HBD 5, PSA 182.37, QED 0.24
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: ICMNXRDZVAGHPS-KOVGRZQNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 893.22, ALogP 7.99, HBA 8, HBD 5, PSA 156.63, QED 0.13
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: SSWOCFCYROEANS-UPGCFDGXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 943.3, ALogP 7.79, HBA 9, HBD 5, PSA 173.7, QED 0.1
Compound (SMILES): CCCOc1cc2c(cc1C(=C1CC1)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: PNIKUCPTOAKVRA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]9-cis-retinoic acid binding to human retinoid X receptor alpha ligand-binding domain expressed in Escherichia coli
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 418.58, ALogP 7.12, HBA 2, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): O=c1cc(C23CC4CC(CC(C4)C2)C3)oc2ccc(CO)cc12
InChIKey: JACCBKMEQHRQTB-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against human steroid sulfatase
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 310.39, ALogP 3.75, HBA 3, HBD 1, PSA 50.44, QED 0.92
Compound (SMILES): O=C(NC1CCCC1)C(c1ccncc1)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIKey: PBRXEZLGZJJWLK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 515.66, ALogP 4.04, HBA 5, HBD 2, PSA 90.56, QED 0.43
Compound (SMILES): COC1(c2cc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(C)cc3)n2)CCCO1
InChIKey: XMAKNORZQOWEMY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of Prostaglandin G/H synthase 1 in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.51, ALogP 3.86, HBA 6, HBD 0, PSA 70.42, QED 0.64
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C
InChIKey: OKARVXQPGJAHDE-XLIKFSOKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 623.75, ALogP 1.35, HBA 7, HBD 6, PSA 191.16, QED 0.18
Compound (SMILES): CCN(CC)CCCN(C(=O)c1ccc(-c2ccccc2)[nH]1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIKey: AIYPAHQFSXORFN-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity for human growth hormone secretagogue receptor was determined using [125I]ghrelin
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 532.7, ALogP 6.19, HBA 3, HBD 2, PSA 68.44, QED 0.29
Compound (SMILES): CCN(CC)CCCN(C(=O)c1ccc(-c2ccccc2)[nH]1)C(C(=O)NC1CCCCC1)c1ccncc1
InChIKey: YZQZHAYEQWAQTL-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity for human growth hormone secretagogue receptor was determined using [125I]ghrelin
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 515.7, ALogP 5.44, HBA 4, HBD 2, PSA 81.33, QED 0.34
Compound (SMILES): Nc1nc(N2CCN(Cc3c(Cl)cccc3Cl)CC2)nc2nc(-c3ccco3)nn12
InChIKey: FXSJZDLVCLGPJW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 445.31, ALogP 2.99, HBA 9, HBD 1, PSA 101.61, QED 0.51
Compound (SMILES): Cc1cc2nc3n(c2cc1C)C(C)(C)NC(N)=N3
InChIKey: LEFFLPPLRAOVAW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against Plasmodium falciparum dihydrofolate reductase
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 243.31, ALogP 1.9, HBA 5, HBD 2, PSA 68.23, QED 0.74
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: CXAQMRVFZJVQDQ-CAIZAGQASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 489.57, ALogP -0.61, HBA 6, HBD 5, PSA 170.93, QED 0.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1)C(C)(C)C
InChIKey: JQLNZCZBMMUFJH-YTQUADARSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Relief of caspase inhibition in reconstituted assay (APAF-1, caspase-9, procaspase-3) with XIAP
Measurement: EC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 416.57, ALogP 1.48, HBA 4, HBD 3, PSA 90.54, QED 0.6
Compound (SMILES): CCCC(C(=O)NC1CCCCC1)N(CCCN(CC)CC)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIKey: QHVNLCNSYMWFAA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity for human growth hormone secretagogue receptor was determined using [125I]ghrelin
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 480.7, ALogP 5.47, HBA 3, HBD 2, PSA 68.44, QED 0.4
Compound (SMILES): Nc1nc(N2CCN(Cc3ccccn3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: RSLDGUYQXPXIQF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 377.41, ALogP 1.08, HBA 10, HBD 1, PSA 114.5, QED 0.56
Compound (SMILES): Nc1nc(N2CCN(Cc3cccnc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: VOTMFSBOTDUFIW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 377.41, ALogP 1.08, HBA 10, HBD 1, PSA 114.5, QED 0.56
Compound (SMILES): N/C(=N/O)c1ccc(Oc2c(Cl)cncc2Cl)cc1
InChIKey: GQLWJSLITHXMLU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against wild-type PfDHFR (Plasmodium falciparum dihydrofolate reductase)
Measurement: Ki = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.13, ALogP 3.28, HBA 4, HBD 2, PSA 80.73, QED 0.39
Compound (SMILES): Nc1nc(N2CCN(Cc3c(Cl)ccc(F)c3F)CC2)nc2nc(-c3ccco3)nn12
InChIKey: VJTCMSYLZDSGGC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 446.85, ALogP 2.62, HBA 9, HBD 1, PSA 101.61, QED 0.48
Compound (SMILES): Nc1nc(N2CCN(Cc3ccnc4ccccc34)CC2)nc2nc(-c3ccco3)nn12
InChIKey: KOFRUVVYUCYMLY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 427.47, ALogP 2.23, HBA 10, HBD 1, PSA 114.5, QED 0.46
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: OOVYXTRSFOFXHU-IMNFJDCFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 583.69, ALogP 0.61, HBA 7, HBD 7, PSA 199.95, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CC(O)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: RDBIYNRIENNMJJ-XBFVAINWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 611.7, ALogP -0.32, HBA 8, HBD 7, PSA 211.39, QED 0.16
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)COP(=O)(O)O)c2cc1C
InChIKey: FVTCRASFADXXNN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.35, ALogP -1.61, HBA 10, HBD 6, PSA 208.09, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: WVBMYFXNABKQGH-RABCQHRBSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibitory activity against transcription activator protein-1 (AP-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 730.77, ALogP -3.73, HBA 11, HBD 11, PSA 355.61, QED 0.05
Compound (SMILES): CCCOc1cc2c(cc1C(=C1CC1)c1ccc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIKey: BUGIRAPTMLOPME-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]9-cis-retinoic acid binding to human retinoid X receptor alpha ligand-binding domain expressed in Escherichia coli
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 419.57, ALogP 6.51, HBA 3, HBD 1, PSA 59.42, QED 0.58
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ccccc12)C(C)(C)C
InChIKey: OXDCBNXVEISFST-ORYQWCPZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 438.57, ALogP 2.91, HBA 4, HBD 3, PSA 90.54, QED 0.65
Compound (SMILES): Nc1nc(N2CCN(Cc3c(F)cccc3F)CC2)nc2nc(-c3ccco3)nn12
InChIKey: HEBBRVJBCAALGV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.4, ALogP 1.96, HBA 9, HBD 1, PSA 101.61, QED 0.54
Compound (SMILES): Cc1ccnc(C)c1CN1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIKey: BLFIZZXKTHAQAK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 405.47, ALogP 1.7, HBA 10, HBD 1, PSA 114.5, QED 0.54
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOC4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]65)C4)cc3)C[C@@]21C
InChIKey: IVKJXXVJKXHWRM-VCUVDVFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 804.17, ALogP 10.93, HBA 5, HBD 2, PSA 87.07, QED 0.23
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCC[C@@]4(O)CC[C@@]5(C)[C@H](C[C@@H](O)[C@@H]6[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]65)C4)cc3)C[C@@]21C
InChIKey: GQEQHLNZHYICRU-BUMLABJASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 850.19, ALogP 9, HBA 7, HBD 5, PSA 138.53, QED 0.15
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCC[C@H]4[C@H](O)CC[C@@]5(C)[C@@H]4C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: QIWQUMBYZAMEPN-NFCXHWEESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 850.19, ALogP 8.86, HBA 7, HBD 5, PSA 138.53, QED 0.15
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CNC(=O)O[C@@H]4C[C@@H]5CC(O)CC[C@]5(C)[C@H]5C[C@H](O)[C@]6(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]6[C@H]45)cc3)C[C@@]21C
InChIKey: IMTGEDOKMRCXLE-DYIFYJHRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 893.18, ALogP 8.11, HBA 8, HBD 5, PSA 173.7, QED 0.15
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCNC(=O)O[C@@H]4C[C@@H]5CC(O)CC[C@]5(C)[C@H]5C[C@H](O)[C@]6(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]6[C@H]45)cc3)C[C@@]21C
InChIKey: YJQZIBMOUFVTHS-MESGNEMJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 879.19, ALogP 8.58, HBA 8, HBD 5, PSA 156.63, QED 0.15
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CNC(=O)O[C@H]4C[C@H]5[C@@H]([C@H](O)C[C@@H]6C[C@H](O)CC[C@@]65C)[C@@H]5CC[C@H]([C@H](C)CCC(=O)O)[C@@]45C)cc3)C[C@@]21C
InChIKey: CEFGUQGHFCZNSQ-IYJCKYRQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 893.18, ALogP 8.11, HBA 8, HBD 5, PSA 173.7, QED 0.15
Compound (SMILES): O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(-n2ccnc2)cc1
InChIKey: IHBZNHPRUWQCCD-RUZDIDTESA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay
Measurement: Ki = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 584.49, ALogP 4.44, HBA 6, HBD 2, PSA 113.4, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: GXDQFFWOLWCURJ-IGRGDXOOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 581.67, ALogP 0.32, HBA 7, HBD 6, PSA 191.16, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N(C)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: YLUXLAOTIFVCAD-UOVULHLYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 583.69, ALogP 0.57, HBA 7, HBD 6, PSA 191.16, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: WQGLEZZZQQRBMU-JIFAZZGNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 581.67, ALogP 0.32, HBA 7, HBD 6, PSA 191.16, QED 0.19
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1c2ccccc2-c2ccccc21)C(C)(C)C
InChIKey: BRTXZBROOQUGRQ-OZWPHOJSSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 476.62, ALogP 3, HBA 4, HBD 3, PSA 90.54, QED 0.6
Compound (SMILES): CCC(C(=O)NC1CCCCC1)N(CCCN(CC)CC)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIKey: XTEGHPCXLGUIGT-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity for human growth hormone secretagogue receptor was determined using [125I]ghrelin
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 466.67, ALogP 5.08, HBA 3, HBD 2, PSA 68.44, QED 0.46
Compound (SMILES): CC(=O)NCC1Cc2ccccc2Cc2ccccc21
InChIKey: AXRQCZVGZICJMH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human recombinant Melatonin receptor type 1 expressed in NIH3T3 cells
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 265.36, ALogP 3.05, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)O
InChIKey: WUSXCCZWQBWRNG-PXQJOHHUSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibitory activity against transcription activator protein-1 (AP-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 743.82, ALogP -4.07, HBA 11, HBD 11, PSA 347.41, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: KXNFHGFGGYLUCD-CPDXTSBQSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibitory activity against transcription activator protein-1 (AP-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 801.85, ALogP -4.23, HBA 12, HBD 12, PSA 384.71, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
InChIKey: ZBSRSIIOWFRMMU-RABCQHRBSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibitory activity against transcription activator protein-1 (AP-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 773.8, ALogP -5.01, HBA 12, HBD 12, PSA 384.71, QED 0.04
Compound (SMILES): Nc1nc(N2CCNCC2)nc2nc(-c3ccco3)nn12
InChIKey: JVGXNLGFJFMKDV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 286.3, ALogP -0.23, HBA 9, HBD 2, PSA 110.4, QED 0.66
Compound (SMILES): Nc1nc(N2CCN(Cc3c(F)ccc(Cl)c3F)CC2)nc2nc(-c3ccco3)nn12
InChIKey: VPFOVIBDUUROOS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 446.85, ALogP 2.62, HBA 9, HBD 1, PSA 101.61, QED 0.48
Compound (SMILES): NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: PGBHMTALBVVCIT-VCIWKGPPSA-N
Target: Human immunodeficiency virus type 1 REV (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q77Y21
Assay: Tested for the ability to bind the HIV-1 RRE-RNA construct by fluorescence anisotropy
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 614.65, ALogP -8.9, HBA 19, HBD 13, PSA 353.11, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
InChIKey: VGLRIGYUTMVQGT-PXQJOHHUSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibitory activity against transcription activator protein-1 (AP-1)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 787.83, ALogP -4.62, HBA 12, HBD 12, PSA 384.71, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
InChIKey: IUAUTLGMJFRDCH-RABCQHRBSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibitory activity against transcription activator protein-1 (AP-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 730.77, ALogP -3.73, HBA 11, HBD 11, PSA 355.61, QED 0.05
Compound (SMILES): Nc1nc(N2CCN(Cc3ccc4ccccc4n3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: DSJHPDUHMXXJBZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 427.47, ALogP 2.23, HBA 10, HBD 1, PSA 114.5, QED 0.46
Compound (SMILES): O=Cc1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: FEOAVQLLDWFGLN-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of recombinant human estrone sulfatase using 4-methylumbelliferyl sulfate as substrate by colorimetric assay
Measurement: IC50 > 530 nM (pChEMBL 6.276000022888184)
Descriptors: MW 308.38, ALogP 4.07, HBA 3, HBD 0, PSA 47.28, QED 0.79
Compound (SMILES): COC(=O)c1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: HYOJJXADACTQIE-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of recombinant human estrone sulfatase using 4-methylumbelliferyl sulfate as substrate by colorimetric assay
Measurement: IC50 > 530 nM (pChEMBL 6.276000022888184)
Descriptors: MW 338.4, ALogP 4.05, HBA 4, HBD 0, PSA 56.51, QED 0.78
Compound (SMILES): Nc1nc(N2CCN(Cc3c(Cl)ccc(Cl)c3Cl)CC2)nc2nc(-c3ccco3)nn12
InChIKey: GGBYGAYZFPEHRZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 479.76, ALogP 3.64, HBA 9, HBD 1, PSA 101.61, QED 0.44
Compound (SMILES): COc1ccc2c(ccn2C(=O)c2cc(OC)c(OC)c(OC)c2)c1
InChIKey: CXPQVGCOUWHQMW-UHFFFAOYSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 341.36, ALogP 3.36, HBA 6, HBD 0, PSA 58.92, QED 0.71
Compound (SMILES): Cc1[nH]c(N)cc2nc3ccccc3c1-2
InChIKey: NZFKVLPYMQSGMW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against Plasmodium falciparum dihydrofolate reductase
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 197.24, ALogP 2.56, HBA 2, HBD 2, PSA 54.7, QED 0.58
Compound (SMILES): CCCCOc1cc2c(cc1C(=C1CC1)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: FZWKJRHENCCBHM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]9-cis-retinoic acid binding to human retinoid X receptor alpha ligand-binding domain expressed in Escherichia coli
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 432.6, ALogP 7.51, HBA 2, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): CCN(CC)CCN(C(=O)c1ccc(-c2ccccc2)[nH]1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIKey: VAFIKIUGWBKCFQ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity for human growth hormone secretagogue receptor was determined using [125I]ghrelin
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 518.68, ALogP 5.8, HBA 3, HBD 2, PSA 68.44, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: AGTIHTAWASFGDZ-XYNXPQAZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 561.68, ALogP 0.51, HBA 7, HBD 6, PSA 191.16, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: OOJIOXGPSPTSSC-UXXDJHJKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 611.7, ALogP 0.42, HBA 8, HBD 7, PSA 211.39, QED 0.17
Compound (SMILES): CCN(CC)CCCN(C(=O)CCN1CCCc2ccccc21)C(C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIKey: ZJKKGWVCRSEWFV-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity for human growth hormone secretagogue receptor was determined using [125I]ghrelin
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 550.76, ALogP 5.72, HBA 4, HBD 1, PSA 55.89, QED 0.35
Compound (SMILES): Nc1nc(N2CCN(c3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: NDOGKSVSDODKPR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 362.4, ALogP 1.69, HBA 9, HBD 1, PSA 101.61, QED 0.59
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1cccc(Cl)c1)[C@]2(F)C(=O)O
InChIKey: VABIEWIYLBKCPA-ZNLHFFCSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 343.74, ALogP 1.45, HBA 4, HBD 3, PSA 109.85, QED 0.75
Compound (SMILES): CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
InChIKey: GUOVHJVNYPRNQS-PBNUMCGPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 560.74, ALogP 3.9, HBA 5, HBD 3, PSA 99.77, QED 0.43
Compound (SMILES): Nc1nc(N2CCN(Cc3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: KPTVFLZETSRCFF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 376.42, ALogP 1.68, HBA 9, HBD 1, PSA 101.61, QED 0.57