lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: WSDYWWDQJYPQDS-KQWISETMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Intracellular cAMP accumulation in human Melanocortin 3 receptor functional assay.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1601.84
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: ZTSQVRSYAGAZPG-MBXNTMTISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R transfected in HEK293 cells co-transfected with GScAMP22F assessed as decrease in alpha-MSH induced cAMP level in presence of 70 nM alpha-MSH by split luciferase cAMP sensor dynamic assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1561.82
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: WSDYWWDQJYPQDS-KQWISETMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against Melanocortin 4 receptor by gamma-MCH displacement.
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1601.84
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: ZTSQVRSYAGAZPG-MBXNTMTISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R transfected in HEK293 cells co-transfected with GScAMP22F assessed as decrease in alpha-MSH induced cAMP level in presence of 70 nM alpha-MSH by split luciferase cAMP sensor dynamic assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1561.82
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: WSDYWWDQJYPQDS-KQWISETMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Intracellular cAMP accumulation in Melanocortin 4 receptor functional assay.
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1601.84
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: WSDYWWDQJYPQDS-KQWISETMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor by gamma-MCH displacement.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1601.84
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: WSDYWWDQJYPQDS-KQWISETMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Intracellular cAMP accumulation in human Melanocortin 5 receptor functional assay.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1601.84
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: WSDYWWDQJYPQDS-KQWISETMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1601.84
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: WSDYWWDQJYPQDS-KQWISETMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation measured after 3 mins
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1601.84
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: WSDYWWDQJYPQDS-KQWISETMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1601.84
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: WSDYWWDQJYPQDS-KQWISETMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 3 mins
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1601.84
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: WSDYWWDQJYPQDS-KQWISETMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1601.84
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: WSDYWWDQJYPQDS-KQWISETMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 3 mins
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1601.84
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: WSDYWWDQJYPQDS-KQWISETMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1601.84
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C[C@@H]2O[C@H](CNC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@@H](O)[C@H]2O
InChIKey: KRHRGBAIIVZWFH-FBWMKEJHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from alphaV-beta3 integrin of human skin fibroblasts
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 501.5, ALogP -5.18, HBA 9, HBD 10, PSA 265.29, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H]2O[C@H](CNC1=O)[C@@H](O)[C@H]2O
InChIKey: NARUTADEBMJSCY-BZQKQVARSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from alphaV-beta3 integrin of human skin fibroblasts
Measurement: IC50 = 98100 nM (pChEMBL 4.010000228881836)
Descriptors: MW 600.63, ALogP -5.25, HBA 10, HBD 10, PSA 296.89, QED 0.07
Compound (SMILES): CC[C@@H]1NC(=O)c2cccc(c2)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
InChIKey: JWRYVLUXFOYZCH-BZSNNMDCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaV-beta3 interaction with vitronectin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.61, ALogP -2.22, HBA 7, HBD 7, PSA 238.41, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[S+]([O-])CC(C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: DMXRDQJVBMEHPP-SKZLXOMOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 668.69, ALogP -4.43, HBA 10, HBD 11, PSA 325.29, QED 0.05
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(CN)cc2)NC(=O)[C@@H]2N(CSC2(C)C)C(=O)[C@H](CC(N)=O)NC1=O
InChIKey: IHTQUFFCUYSOIH-GXPPLTDNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human gel filtered platelet aggregation mediated by 10 uM ADP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 870, ALogP -3.24, HBA 14, HBD 10, PSA 338.62, QED 0.11
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC2=O)cc1
InChIKey: RRPUNOOJZOAZNU-ALERXTORSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1136.29
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)C(C)(C)S
InChIKey: UJTQPEOSLFLETM-AYMQEEERSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [3H]Mba-(N-Me)Arg-Gly-Asp-Man binding to fibrinogen receptor of human platelets reconstituted in liposomes
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 635.77, ALogP -3.94, HBA 10, HBD 10, PSA 281.5, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)C(C)(C)S
InChIKey: HOSCJHNHBCZQGX-LMOYCYGVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [3H]Mba-(N-Me)Arg-Gly-Asp-Man binding to fibrinogen receptor of human platelets reconstituted in liposomes
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 621.74, ALogP -4.29, HBA 10, HBD 11, PSA 290.29, QED 0.03
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: QPTWLMNIQQHPGJ-MTQWCTHYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to alphaV-beta3 integrin
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 588.67, ALogP -2.13, HBA 7, HBD 8, PSA 247.2, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CS)C(N)=O)C(C)C)C(C)C
InChIKey: GURAXNRAUXZTKW-IMQUYOPSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in Xenopus Oocytes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 2189.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: CSSIJCNUWSQRSC-QEOTZNIISA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibitory activity against bovine type-1 geranylgeranyl transferase.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 432.63, ALogP 1, HBA 6, HBD 6, PSA 133.55, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: ULSBWQWKNJASCN-QXKUPLGCSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibitory activity against bovine type-1 geranylgeranyl transferase.
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 446.61, ALogP 0.53, HBA 6, HBD 6, PSA 150.62, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC[C@@H](N)CS)C(=O)N[C@H](C(=O)N[C@@H](CCO)C(=O)O)[C@@H](C)CC
InChIKey: NJTSSBCQLOFUHQ-IATJYDTKSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibitory activity against bovine type-1 geranylgeranyl transferase.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 434.6, ALogP -0.27, HBA 7, HBD 7, PSA 153.78, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NCCCS)C(C)C)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: HLPYFIXSYAAADB-VGWMRTNUSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibitory activity against bovine type-1 geranylgeranyl transferase.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 435.66, ALogP 1.77, HBA 6, HBD 5, PSA 107.53, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC[C@@H](N)CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: UWKDLFAVWZFSPW-ZDNSCYFHSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibitory activity against bovine type-1 geranylgeranyl transferase.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 498.72, ALogP 1.3, HBA 7, HBD 6, PSA 133.55, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NCCCS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: GKRCIRYJFGSJNF-LEAZDLGRSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibitory activity against bovine type-1 geranylgeranyl transferase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.7, ALogP 2.36, HBA 6, HBD 5, PSA 107.53, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: VPRPSBDREGJEGM-QRJUGERDSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibitory activity against bovine type-1 geranylgeranyl transferase.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 450.67, ALogP 0.71, HBA 7, HBD 6, PSA 133.55, QED 0.2
Compound (SMILES): CC(=O)N[C@H]1CSSC(C)(C)[C@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
InChIKey: MWLMZCNGBAIZSG-WSMBLCCSSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [3H]-SKF- 107260 binding to purified GPIIb/IIIa from human platelets reconstituted in liposomes
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 633.75, ALogP -3.41, HBA 10, HBD 8, PSA 281.5, QED 0.06
Compound (SMILES): CC(C)(S)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CCS)C(N)=O
InChIKey: PAELJQNBIKEVQV-GLXJOHRYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet glycoprotein alpha IIb beta-3 integrin in ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 907.09, ALogP -3.65, HBA 12, HBD 15, PSA 399.58, QED 0.02
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: TUYVLHMUEJTDNN-UQBYDPJISA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against hepatitis C virus NS3.4A protease
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 639.8, ALogP 1.81, HBA 8, HBD 4, PSA 179.56, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CCC(=O)NCCCC[C@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC2=O)NC(=O)CCO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: ACEBGKIPKRNNIW-ZELUCACOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human metastatic breast cancer (MDA-MB-435) cell proliferation
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1422.52
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CS)C(N)=O)C(C)C)C(C)C
InChIKey: MOMRLMDRIJFWPM-QWZZPYHMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta2; Range is 3-5 nM
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 2145.47
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JQHQYIPOSGPEQD-DGTNFBTQSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [3H-propionyl-K24] from halphaCGRP expressed in human neuroblastoma SK-N-MC cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1210.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: RFOPIEIJLKLOPX-HGULNMISSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity on halphaCGRP-induced cAMP accumulation at human neuroblastoma SK-N-MC cells
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1258.44
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: RYURPNQKLUHMSX-UVHAUATQSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity on halphaCGRP-induced cAMP accumulation at human neuroblastoma SK-N-MC cells
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1212.37
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: LZESRBNZLWMEIJ-GKKQDZIBSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I-Tyr10] from halphaCGRP expressed in human neuroblastoma SK-N-MC cells
Measurement: Ki = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1417.63
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@](Cc2ccccc2)(C(F)F)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: DZUCEYPUEFNCRE-OUIYTQGXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 331.8 nM (pChEMBL 6.480000019073486)
Descriptors: MW 672.69, ALogP -1.09, HBA 7, HBD 9, PSA 244.7, QED 0.08
Compound (SMILES): CSCC[C@H](NC(=O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)/N=C(\N)NCCC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: IJKGLSUZCFGUEG-HJJFLWLXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of adhesion of K562 cells expressing alphaVbeta3 integrin receptor to vitronectin
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 2060.24
Compound (SMILES): N=C1NCCC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@@H](N)CC(=O)N[C@@H]2CN[C@H](C2)C(=O)N1
InChIKey: HWQCIVMCAIEOPT-XWLWVQCSSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by solid phase assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 440.46, ALogP -4.33, HBA 8, HBD 9, PSA 227.63, QED 0.19
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCNC(=O)CC[C@H](NC(=O)COCCOCCOCCN)C(=O)NCCCC[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(C)C)C(N)=O
InChIKey: RNOUTIRQWZWSHX-RMCMQRDFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]c(RGDyK) form integrin alphaVbeta3 receptor in human U87MG cells
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1973.29
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCNC(=O)CC[C@H](NC(=O)COCCOCCOCCNC(=O)c1ccc(F)cc1)C(=O)NCCCC[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(C)C)C(N)=O
InChIKey: DOYWSGYUIHABGZ-ZKRQTGDMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]c(RGDyK) form integrin alphaVbeta3 receptor in human U87MG cells
Measurement: IC50 = 13.77 nM (pChEMBL 7.860000133514404)
Descriptors: MW 2095.39
Compound (SMILES): C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: SVFSXWWDSXBQLC-LEUOFYLZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 560.61, ALogP -2.81, HBA 7, HBD 7, PSA 238.41, QED 0.1
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NNC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: UYLKMCAJPYTSGJ-GNBUJSLZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 589.65, ALogP -2.08, HBA 7, HBD 8, PSA 250.44, QED 0.09
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DPVUQQDISRAKFA-LSTDLKDCSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 575.63, ALogP -2.42, HBA 7, HBD 9, PSA 259.23, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DPVUQQDISRAKFA-ZMMAXQRCSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 575.63, ALogP -2.42, HBA 7, HBD 9, PSA 259.23, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C[C@@H]2O[C@H](CNC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@@H](O)[C@H]2O
InChIKey: KRHRGBAIIVZWFH-FBWMKEJHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from alphaIIb-beta3 integrin of human platelets
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 501.5, ALogP -5.18, HBA 9, HBD 10, PSA 265.29, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H]2O[C@H](CNC1=O)[C@@H](O)[C@H]2O
InChIKey: NARUTADEBMJSCY-BZQKQVARSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from alphaIIb-beta3 integrin of human platelets
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 600.63, ALogP -5.25, HBA 10, HBD 10, PSA 296.89, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChIKey: JXDNUMOTWHZSCB-AQWUCYAWSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: The apparent Ki value against NS3-4Apep protease
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 702.78, ALogP -1.91, HBA 10, HBD 9, PSA 277.71, QED 0.07
Compound (SMILES): CC[C@@H]1NC(=O)c2cccc(c2)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
InChIKey: JWRYVLUXFOYZCH-BZSNNMDCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation mediated by alpha llb/beta3 interaction with fibrinogen
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 560.61, ALogP -2.22, HBA 7, HBD 7, PSA 238.41, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: RFOPIEIJLKLOPX-HGULNMISSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [3H-propionyl-K24] from halphaCGRP expressed in human neuroblastoma SK-N-MC cells
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 1258.44
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: LZESRBNZLWMEIJ-GKKQDZIBSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [3H-propionyl-K24] from halphaCGRP expressed in human neuroblastoma SK-N-MC cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1417.63
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@](Cc2ccccc2)(C(F)F)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: DZUCEYPUEFNCRE-OUIYTQGXSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-5 integrin receptor
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 672.69, ALogP -1.09, HBA 7, HBD 9, PSA 244.7, QED 0.08
Compound (SMILES): N=C1NCCC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@@H](N)CC(=O)N[C@@H]2CN[C@H](C2)C(=O)N1
InChIKey: HWQCIVMCAIEOPT-XWLWVQCSSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor by solid phase assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 440.46, ALogP -4.33, HBA 8, HBD 9, PSA 227.63, QED 0.19
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCNC(=O)CC[C@H](NC(=O)COCCOCCOCCN)C(=O)NCCCC[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(C)C)C(N)=O
InChIKey: RNOUTIRQWZWSHX-RMCMQRDFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I][Tyr4]BBN form integrin alphaVbeta3 receptor in human PC3 cells
Measurement: IC50 = 85.45 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1973.29
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCNC(=O)CC[C@H](NC(=O)COCCOCCOCCNC(=O)c1ccc(F)cc1)C(=O)NCCCC[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(C)C)C(N)=O
InChIKey: DOYWSGYUIHABGZ-ZKRQTGDMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I][Tyr4]BBN form integrin alphaVbeta3 receptor in human PC3 cells
Measurement: IC50 = 73.28 nM (pChEMBL 7.130000114440918)
Descriptors: MW 2095.39
Compound (SMILES): C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: SVFSXWWDSXBQLC-LEUOFYLZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 560.61, ALogP -2.81, HBA 7, HBD 7, PSA 238.41, QED 0.1
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NNC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: UYLKMCAJPYTSGJ-GNBUJSLZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 589.65, ALogP -2.08, HBA 7, HBD 8, PSA 250.44, QED 0.09
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DPVUQQDISRAKFA-LSTDLKDCSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.63, ALogP -2.42, HBA 7, HBD 9, PSA 259.23, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DPVUQQDISRAKFA-ZMMAXQRCSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 575.63, ALogP -2.42, HBA 7, HBD 9, PSA 259.23, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](c2ccc(CNC(=O)COCCOCCOCC(=O)O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JANXNGXRGZTCLF-YENKVUBUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphaVbeta3 receptor-mediated adhesion of human A498 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 841.88, ALogP -2.84, HBA 12, HBD 11, PSA 338.79, QED 0.03
Compound (SMILES): CC[C@@H]1NC(=O)c2cccc(c2)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
InChIKey: JWRYVLUXFOYZCH-BZSNNMDCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 560.61, ALogP -2.22, HBA 7, HBD 7, PSA 238.41, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CS)C(N)=O)C(C)C)C(C)C
InChIKey: MOMRLMDRIJFWPM-QWZZPYHMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha4-beta2; Range is 3-5 nM
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 2145.47
Compound (SMILES): N=C1NCCC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@@H](N)CC(=O)N[C@@H]2CN[C@H](C2)C(=O)N1
InChIKey: HWQCIVMCAIEOPT-XWLWVQCSSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor high affinity state by solid phase assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 440.46, ALogP -4.33, HBA 8, HBD 9, PSA 227.63, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChIKey: JNMYUIOIISURGX-MFCQPPMASA-N
Target: Adrenomedullin receptor, AM2; CALCRL/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human adrenomedullin 2 receptor expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 3496.09
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N1C(C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N2C3CCCCC3C[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)C(C)C)[C@@H](C)O)CC2CCCCC21)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChIKey: ICRNYXWGRAEVHK-BFPOHHCDSA-N
Target: Adrenomedullin receptor, AM2; CALCRL/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human adrenomedullin 2 receptor expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 2003 nM (pChEMBL 5.699999809265137)
Descriptors: MW 3650.3
Compound (SMILES): C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: SVFSXWWDSXBQLC-LEUOFYLZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 560.61, ALogP -2.81, HBA 7, HBD 7, PSA 238.41, QED 0.1
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NNC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: UYLKMCAJPYTSGJ-GNBUJSLZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 589.65, ALogP -2.08, HBA 7, HBD 8, PSA 250.44, QED 0.09
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DPVUQQDISRAKFA-LSTDLKDCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 575.63, ALogP -2.42, HBA 7, HBD 9, PSA 259.23, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DPVUQQDISRAKFA-ZMMAXQRCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 575.63, ALogP -2.42, HBA 7, HBD 9, PSA 259.23, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](c2ccc(CNC(=O)COCCOCCOCC(=O)O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JANXNGXRGZTCLF-YENKVUBUSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A498 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 841.88, ALogP -2.84, HBA 12, HBD 11, PSA 338.79, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CS)C(N)=O)C(C)C)C(C)C
InChIKey: MOMRLMDRIJFWPM-QWZZPYHMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta4; Range is 3-5 nM
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 2145.47
Compound (SMILES): N=C1NCCC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@@H](N)CC(=O)N[C@@H]2CN[C@H](C2)C(=O)N1
InChIKey: HWQCIVMCAIEOPT-XWLWVQCSSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor low affinity state by solid phase assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 440.46, ALogP -4.33, HBA 8, HBD 9, PSA 227.63, QED 0.19
Compound (SMILES): C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: SVFSXWWDSXBQLC-LEUOFYLZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to recombinant human platelet glycoprotein alpha IIb beta3 integrin
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 560.61, ALogP -2.81, HBA 7, HBD 7, PSA 238.41, QED 0.1
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NNC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: UYLKMCAJPYTSGJ-GNBUJSLZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to recombinant human platelet glycoprotein alpha IIb beta3 integrin
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 589.65, ALogP -2.08, HBA 7, HBD 8, PSA 250.44, QED 0.09
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DPVUQQDISRAKFA-LSTDLKDCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to recombinant human platelet glycoprotein alpha IIb beta3 integrin
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 575.63, ALogP -2.42, HBA 7, HBD 9, PSA 259.23, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DPVUQQDISRAKFA-ZMMAXQRCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to recombinant human platelet glycoprotein alpha IIb beta3 integrin
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 575.63, ALogP -2.42, HBA 7, HBD 9, PSA 259.23, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](c2ccc(CNC(=O)COCCOCCOCC(=O)O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JANXNGXRGZTCLF-YENKVUBUSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A2780 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 841.88, ALogP -2.84, HBA 12, HBD 11, PSA 338.79, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CS)C(N)=O)C(C)C)C(C)C
InChIKey: MOMRLMDRIJFWPM-QWZZPYHMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha4-beta4; Range is 3-5 nM
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 2145.47
Compound (SMILES): C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: SVFSXWWDSXBQLC-LEUOFYLZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 560.61, ALogP -2.81, HBA 7, HBD 7, PSA 238.41, QED 0.1
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DPVUQQDISRAKFA-LSTDLKDCSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 575.63, ALogP -2.42, HBA 7, HBD 9, PSA 259.23, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DPVUQQDISRAKFA-ZMMAXQRCSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 575.63, ALogP -2.42, HBA 7, HBD 9, PSA 259.23, QED 0.09
Compound (SMILES): C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: SVFSXWWDSXBQLC-LEUOFYLZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v/beta-5 mediated UCLAP-3 cell adhesion on vitronectin
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 560.61, ALogP -2.81, HBA 7, HBD 7, PSA 238.41, QED 0.1
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DPVUQQDISRAKFA-LSTDLKDCSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v/beta-5 mediated UCLAP-3 cell adhesion on vitronectin
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 575.63, ALogP -2.42, HBA 7, HBD 9, PSA 259.23, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DPVUQQDISRAKFA-ZMMAXQRCSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v/beta-5 mediated UCLAP-3 cell adhesion on vitronectin
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 575.63, ALogP -2.42, HBA 7, HBD 9, PSA 259.23, QED 0.09
Compound (SMILES): C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: SVFSXWWDSXBQLC-LEUOFYLZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-v/beta-3 mediated M21 cell adhesion to vitronectin with monoclonal antibody P1F6
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 560.61, ALogP -2.81, HBA 7, HBD 7, PSA 238.41, QED 0.1
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DPVUQQDISRAKFA-LSTDLKDCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-v/beta-3 mediated M21 cell adhesion to vitronectin with monoclonal antibody P1F6
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 575.63, ALogP -2.42, HBA 7, HBD 9, PSA 259.23, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DPVUQQDISRAKFA-ZMMAXQRCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-v/beta-3 mediated M21 cell adhesion to vitronectin with monoclonal antibody P1F6
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 575.63, ALogP -2.42, HBA 7, HBD 9, PSA 259.23, QED 0.09
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)O2
InChIKey: CVNXCGJIBSEPDP-FIAZIHOUSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 638.74, ALogP 2.7, HBA 9, HBD 2, PSA 159.35, QED 0.36
Compound (SMILES): O=C(c1ccsc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: GACUEWJHUZMSQO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  1630 nM (pChEMBL 5.788000106811523)
Descriptors: MW 500.03, ALogP 5.74, HBA 6, HBD 0, PSA 53.74, QED 0.32
Compound (SMILES): Cc1cc(C)c(NC(=O)C[S+]([O-])CC(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1
InChIKey: UICVYJNIYHFFAO-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.57, ALogP 2.77, HBA 5, HBD 2, PSA 93.73, QED 0.64
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)C2CCCN(S(=O)(=O)N3CCOCC3)C2)cc1
InChIKey: BIXIPWGTOOBSRF-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05369
Assay: Binding affinity to rat FPPS expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 425.55, ALogP 1.38, HBA 5, HBD 1, PSA 88.18, QED 0.71