lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NO
InChIKey: RRUDCFGSUDOHDG-UHFFFAOYSA-N
Target: Bacterial urease (PROTEIN COMPLEX), Bacteria
UniProt: Q03282
Assay: Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 75.07, ALogP -0.49, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccccc2)c2cncn2C)ccc1C#N
InChIKey: WNWCSJWUFYSYRF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 393.49, ALogP 5.57, HBA 4, HBD 0, PSA 50.84, QED 0.43
Compound (SMILES): Cn1cncc1CNc1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: SNIWQLOCIIZGJA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 338.41, ALogP 4.72, HBA 4, HBD 1, PSA 53.64, QED 0.59
Compound (SMILES): Cc1ccccc1-c1cc(NCc2cncn2C)ccc1C#N
InChIKey: OADZPGZPQLMLJR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 302.38, ALogP 3.88, HBA 4, HBD 1, PSA 53.64, QED 0.8
Compound (SMILES): O=C(C(=O)N1Cc2ccccc2C1)c1c[nH]c2ccccc12
InChIKey: XDUPLYSGJVWGTM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of [3H]flumazenil binding to rat alpha-1-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 290.32, ALogP 2.89, HBA 2, HBD 1, PSA 53.17, QED 0.58
Compound (SMILES): OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIKey: GGUSQTSTQSHJAH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: In vitro inhibitory concentration against NMDA responses at cloned NR1A/2A receptors expressed in Xenopus oocytes 
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 347.86, ALogP 4.47, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1c(Cl)cccc1Cl
InChIKey: WRHKZVFBIZOZCV-XZOQPEGZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen 4 of Ramos cell adhesion to vascular cell adhesion molecule 1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 554.43, ALogP 4.55, HBA 4, HBD 3, PSA 115.81, QED 0.36
Compound (SMILES): O=C(O)CCC(=O)N1CCC(CCCC2CCNCC2)CC1
InChIKey: WMKVEHWWBVYIBE-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 310.44, ALogP 2.26, HBA 3, HBD 2, PSA 69.64, QED 0.76
Compound (SMILES): O=C(O)[C@H](CCC(=O)N1CCC(CCCC2CCNCC2)CC1)NS(=O)(=O)c1cccc2ccccc12
InChIKey: YJQVYHAIVDFZBN-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 529.7, ALogP 3.76, HBA 5, HBD 3, PSA 115.81, QED 0.41
Compound (SMILES): CCCCS(=O)(=O)N[C@H](CCC(=O)O)C(=O)N1CCC(CCCC2CCNCC2)CC1
InChIKey: BUZQWLPEIIBEPQ-HXUWFJFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 459.65, ALogP 2.35, HBA 5, HBD 3, PSA 115.81, QED 0.39
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CCC(=O)N1CCC(CCCC2CCNCC2)CC1)C(=O)O
InChIKey: FNVLVSIGVPOVTJ-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 459.65, ALogP 2.35, HBA 5, HBD 3, PSA 115.81, QED 0.39
Compound (SMILES): O=C(O)CCCC(=O)N1CCC(CCCC2CCNCC2)CC1
InChIKey: VHTMQJOHFQLUOV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 324.47, ALogP 2.65, HBA 3, HBD 2, PSA 69.64, QED 0.72
Compound (SMILES): CCCCS(=O)(=O)N[C@H](CCC(=O)N1CCC(CCCC2CCNCC2)CC1)C(=O)O
InChIKey: FNVLVSIGVPOVTJ-HXUWFJFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 459.65, ALogP 2.35, HBA 5, HBD 3, PSA 115.81, QED 0.39
Compound (SMILES): CCCCCCCCS(=O)(=O)N[C@@H](CCC(=O)N1CCC(CCCC2CCNCC2)CC1)C(=O)O
InChIKey: WCMNWNKAQYJRDY-DEOSSOPVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 515.76, ALogP 3.91, HBA 5, HBD 3, PSA 115.81, QED 0.25
Compound (SMILES): O=C(O)[C@H](CCC(=O)N1CCC(CCCC2CCNCC2)CC1)NS(=O)(=O)c1ccccc1
InChIKey: FSGURCKBGLLGFL-QFIPXVFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 479.64, ALogP 2.61, HBA 5, HBD 3, PSA 115.81, QED 0.45
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccccc2)c2cncn2C)ccc1C#N
InChIKey: WNWCSJWUFYSYRF-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 393.49, ALogP 5.57, HBA 4, HBD 0, PSA 50.84, QED 0.43
Compound (SMILES): Cn1cncc1CNc1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: SNIWQLOCIIZGJA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 338.41, ALogP 4.72, HBA 4, HBD 1, PSA 53.64, QED 0.59
Compound (SMILES): O=C(C(=O)N1Cc2ccccc2C1)c1c[nH]c2ccccc12
InChIKey: XDUPLYSGJVWGTM-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of [3H]flumazenil binding to rat alpha-3-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 290.32, ALogP 2.89, HBA 2, HBD 1, PSA 53.17, QED 0.58
Compound (SMILES): OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIKey: GGUSQTSTQSHJAH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: In vitro inhibitory concentration against NMDA responses at NR1A/2B receptors expressed in Xenopus oocytes
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 347.86, ALogP 4.47, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CN2CCC1CC2
InChIKey: FEROPKNOYKURCJ-ZDUSSCGKSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 309.8, ALogP 1.75, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccccc2)c2cncn2C)ccc1C#N
InChIKey: WNWCSJWUFYSYRF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Effective concentration against H-ras processing in NIH 3T3 cells
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 393.49, ALogP 5.57, HBA 4, HBD 0, PSA 50.84, QED 0.43
Compound (SMILES): OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIKey: GGUSQTSTQSHJAH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: In vitro inhibitory concentration against NMDA responses at NR1A/2C receptors expressed in Xenopus oocytes
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 347.86, ALogP 4.47, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2c(O)c1-c1cccc(Oc2ccccc2)c1
InChIKey: FLVRDMUHUXVRET-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Antagonistic activity for suppression of membrane current response elicited by fixed concentration of glycine and glutamate in Xenopus oocyte expressing N-methyl-D-aspartate glutamate receptor 1/2B
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 363.8, ALogP 5.35, HBA 3, HBD 2, PSA 62.32, QED 0.52
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccccc2)c2cncn2C)ccc1C#N
InChIKey: WNWCSJWUFYSYRF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 393.49, ALogP 5.57, HBA 4, HBD 0, PSA 50.84, QED 0.43
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIKey: XHEFDIBZLJXQHF-UHFFFAOYSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19139
Assay: Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in presence of [32p]-ATP
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of recombinant human AMPK alpha1/beta1/gamma1 using Cy5-labelled SAMS as substrate assessed as protection from Thr172 residue dephosphorylation preincubated for 15 mins followed by incubation with PP2a for 60 mins measured 60 mins post okadaic acid/Cy5-labelled SAMS and ATP addition by TR-FRET assay
Measurement: EC50 = 1519 nM (pChEMBL 5.820000171661377)
Descriptors: MW 347.22, ALogP -1.86, HBA 10, HBD 5, PSA 186.07, QED 0.39
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Binding affinity to recombinant human AMPK alpha1/beta1/gamma1 by SPR binding assay
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 347.22, ALogP -1.86, HBA 10, HBD 5, PSA 186.07, QED 0.39
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
InChIKey: YXOLAZRVSSWPPT-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.46
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
InChIKey: YXOLAZRVSSWPPT-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.46
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
InChIKey: YXOLAZRVSSWPPT-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.46
Compound (SMILES): OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIKey: GGUSQTSTQSHJAH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 347.86, ALogP 4.47, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=C(C(=O)N1Cc2ccccc2C1)c1c[nH]c2ccccc12
InChIKey: XDUPLYSGJVWGTM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of [3H]flumazenil binding to rat alpha-1-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 290.32, ALogP 2.89, HBA 2, HBD 1, PSA 53.17, QED 0.58
Compound (SMILES): O=C(C(=O)N1Cc2ccccc2C1)c1c[nH]c2ccccc12
InChIKey: XDUPLYSGJVWGTM-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of [3H]flumazenil binding to rat alpha-3-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 290.32, ALogP 2.89, HBA 2, HBD 1, PSA 53.17, QED 0.58
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of recombinant human AMPK alpha1/beta1/gamma1 using Cy5-labelled SAMS as substrate assessed as protection from Thr172 residue dephosphorylation preincubated for 15 mins followed by incubation with PP2a for 60 mins measured 60 mins post okadaic acid/Cy5-labelled SAMS and ATP addition by TR-FRET assay
Measurement: EC50 = 1519 nM (pChEMBL 5.820000171661377)
Descriptors: MW 347.22, ALogP -1.86, HBA 10, HBD 5, PSA 186.07, QED 0.39
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Binding affinity to recombinant human AMPK alpha1/beta1/gamma1 by SPR binding assay
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 347.22, ALogP -1.86, HBA 10, HBD 5, PSA 186.07, QED 0.39
Compound (SMILES): O=C(O)[C@H](CCC(=O)N1CCC(CCCC2CCNCC2)CC1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: ZVXDNGOWMFWRSL-SANMLTNESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 529.7, ALogP 3.76, HBA 5, HBD 3, PSA 115.81, QED 0.41
Compound (SMILES): O=C(O)[C@H](CCC(=O)N1CCC(CCCC2CCNCC2)CC1)NS(=O)(=O)Cc1ccccc1
InChIKey: LFBOZAUUMZMZEW-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 493.67, ALogP 2.75, HBA 5, HBD 3, PSA 115.81, QED 0.41
Compound (SMILES): CCCc1ccc(S(=O)(=O)N[C@@H](CCC(=O)N2CCC(CCCC3CCNCC3)CC2)C(=O)O)cc1
InChIKey: SMICYQXKVBGSTO-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 521.72, ALogP 3.56, HBA 5, HBD 3, PSA 115.81, QED 0.37
Compound (SMILES): O=C(O)CCCCC(=O)N1CCC(CCCC2CCNCC2)CC1
InChIKey: NEPCPAUSYSQUDG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 338.49, ALogP 3.04, HBA 3, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): CCCCS(=O)(=O)NC(CC(=O)O)CC(=O)N1CCC(CCCC2CCNCC2)CC1
InChIKey: FQAXZJXGVJQPRG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 459.65, ALogP 2.35, HBA 5, HBD 3, PSA 115.81, QED 0.39
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC(CCCC2CCNCC2)CC1
InChIKey: BUZQWLPEIIBEPQ-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 459.65, ALogP 2.35, HBA 5, HBD 3, PSA 115.81, QED 0.39
Compound (SMILES): O=C(O)[C@H](CCC(=O)N1CCC(CCCC2CCNCC2)CC1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: GUZHCXBQMPKCOC-NDEPHWFRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 555.74, ALogP 4.27, HBA 5, HBD 3, PSA 115.81, QED 0.36
Compound (SMILES): CCCCCN[C@@H](CCC(=O)N1CCC(CCCC2CCNCC2)CC1)C(=O)O
InChIKey: KBSJXCFFYCJRDS-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 409.62, ALogP 3.41, HBA 4, HBD 3, PSA 81.67, QED 0.41
Compound (SMILES): O=C(O)CCNC(=O)c1ccc2c(c1)C(=O)N(CCC1CCNCC1)C2
InChIKey: YAAYYZAARZCUQN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of 10 uM ADP-induced human gel filtered platelet aggregation with 0.1 mg/mL human fibrinogen
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.43, ALogP 1.24, HBA 4, HBD 3, PSA 98.74, QED 0.68
Compound (SMILES): O=C(O)C1=C/C(=N\C(S)=N\CCS(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(c2)C(=O)N(CCC2CCNCC2)C3)C(=O)O)C=CC1=C1c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: DGIVSKDXGJPHHL-OTOXEZQHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for purified alpha IIb beta-3 integrin
Measurement: ED50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 870.96, ALogP 3.46, HBA 11, HBD 8, PSA 256.62, QED 0.05
Compound (SMILES): N[C@@H]1CONC1=O
InChIKey: DYDCUQKUCUHJBH-UWTATZPHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 102.09, ALogP -1.62, HBA 3, HBD 2, PSA 64.35, QED 0.39
Compound (SMILES): CCCCC(=O)N[C@@H](CCC(=O)N1CCC(CCCC2CCNCC2)CC1)C(=O)O
InChIKey: LEMSUMBOIVXISF-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 423.6, ALogP 2.93, HBA 4, HBD 3, PSA 98.74, QED 0.45
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: DFKDOZMCHOGOBR-NCSQYGPNSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 690.74, ALogP 2.88, HBA 11, HBD 5, PSA 223.42, QED 0.09
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CNC(=O)c3ccc4c(c3)C(=O)N(CCC3CCNCC3)C4)C(=O)O)cccc12
InChIKey: UHXYWDOTWSWKJY-SANMLTNESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for purified alpha IIb beta-3 integrin
Measurement: ED50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 607.73, ALogP 2.41, HBA 7, HBD 4, PSA 148.15, QED 0.26
Compound (SMILES): O=C(O)CCNC(=O)c1ccc2c(c1)C(=O)N(CCC1CCNCC1)C2
InChIKey: YAAYYZAARZCUQN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 359.43, ALogP 1.24, HBA 4, HBD 3, PSA 98.74, QED 0.68
Compound (SMILES): N[C@@H]1CONC1=O
InChIKey: DYDCUQKUCUHJBH-UWTATZPHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 102.09, ALogP -1.62, HBA 3, HBD 2, PSA 64.35, QED 0.39
Compound (SMILES): O=C(O)CCNC(=O)c1ccc2c(c1)C(=O)N(CCC1CCNCC1)C2
InChIKey: YAAYYZAARZCUQN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Equilibrium dissociation constant was measured from displacement of L-762,745 from Fibrinogen receptor of human platelets by flow cytometry
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 359.43, ALogP 1.24, HBA 4, HBD 3, PSA 98.74, QED 0.68
Compound (SMILES): N[C@@H]1CONC1=O
InChIKey: DYDCUQKUCUHJBH-UWTATZPHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Partial agonist activity at wild-type rat GluN1/2A expressed in Xenopus laevis oocytes by TEVC recording method
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 102.09, ALogP -1.62, HBA 3, HBD 2, PSA 64.35, QED 0.39
Compound (SMILES): O=C(O)CCNC(=O)c1ccc2c(c1)C(=O)N(CCC1CCNCC1)C2
InChIKey: YAAYYZAARZCUQN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for purified alpha IIb beta-3 integrin
Measurement: ED50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 359.43, ALogP 1.24, HBA 4, HBD 3, PSA 98.74, QED 0.68
Compound (SMILES): N[C@@H]1CONC1=O
InChIKey: DYDCUQKUCUHJBH-UWTATZPHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Partial agonist activity at wild-type rat GluN1/2B expressed in Xenopus laevis oocytes by TEVC recording method
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 102.09, ALogP -1.62, HBA 3, HBD 2, PSA 64.35, QED 0.39
Compound (SMILES): N[C@@H]1CONC1=O
InChIKey: DYDCUQKUCUHJBH-UWTATZPHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Partial agonist activity at wild-type rat GluN1/2C expressed in Xenopus laevis oocytes by TEVC recording method
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 102.09, ALogP -1.62, HBA 3, HBD 2, PSA 64.35, QED 0.39
Compound (SMILES): N[C@H](CO)C(=O)O
InChIKey: MTCFGRXMJLQNBG-UWTATZPHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Agonist activity at rat GluN1/GluN2A NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 105.09, ALogP -1.61, HBA 3, HBD 3, PSA 83.55, QED 0.39
Compound (SMILES): N[C@@H]1CONC1=O
InChIKey: DYDCUQKUCUHJBH-UWTATZPHSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at wild-type rat GluN1/2D expressed in Xenopus laevis oocytes by TEVC recording method
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 102.09, ALogP -1.62, HBA 3, HBD 2, PSA 64.35, QED 0.39
Compound (SMILES): N[C@H](CO)C(=O)O
InChIKey: MTCFGRXMJLQNBG-UWTATZPHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Agonist activity at rat GluN1/GluN2B NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 105.09, ALogP -1.61, HBA 3, HBD 3, PSA 83.55, QED 0.39
Compound (SMILES): N[C@@H]1CONC1=O
InChIKey: DYDCUQKUCUHJBH-UWTATZPHSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Agonist activity at recombinant human GluN1/2A expressed in Xenopus laevis oocytes by TEVC recording method
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 102.09, ALogP -1.62, HBA 3, HBD 2, PSA 64.35, QED 0.39
Compound (SMILES): N[C@H](CO)C(=O)O
InChIKey: MTCFGRXMJLQNBG-UWTATZPHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Agonist activity at rat GluN1/GluN2C NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 105.09, ALogP -1.61, HBA 3, HBD 3, PSA 83.55, QED 0.39
Compound (SMILES): N[C@@H]1CONC1=O
InChIKey: DYDCUQKUCUHJBH-UWTATZPHSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Agonist activity at recombinant human GluN1/2B expressed in Xenopus laevis oocytes by TEVC recording method
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 102.09, ALogP -1.62, HBA 3, HBD 2, PSA 64.35, QED 0.39
Compound (SMILES): N[C@H](CO)C(=O)O
InChIKey: MTCFGRXMJLQNBG-UWTATZPHSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2D NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 105.09, ALogP -1.61, HBA 3, HBD 3, PSA 83.55, QED 0.39
Compound (SMILES): N[C@@H]1CONC1=O
InChIKey: DYDCUQKUCUHJBH-UWTATZPHSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Agonist activity at recombinant human GluN1/2C expressed in Xenopus laevis oocytes by TEVC recording method
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 102.09, ALogP -1.62, HBA 3, HBD 2, PSA 64.35, QED 0.39
Compound (SMILES): N[C@H](CO)C(=O)O
InChIKey: MTCFGRXMJLQNBG-UWTATZPHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Partial agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 105.09, ALogP -1.61, HBA 3, HBD 3, PSA 83.55, QED 0.39
Compound (SMILES): N[C@@H]1CONC1=O
InChIKey: DYDCUQKUCUHJBH-UWTATZPHSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Agonist activity at recombinant human GluN1/2D expressed in Xenopus laevis oocytes by TEVC recording method
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 102.09, ALogP -1.62, HBA 3, HBD 2, PSA 64.35, QED 0.39
Compound (SMILES): N[C@H](CO)C(=O)O
InChIKey: MTCFGRXMJLQNBG-UWTATZPHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Agonist activity at recombinant rat GluN1/GluN2B NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 105.09, ALogP -1.61, HBA 3, HBD 3, PSA 83.55, QED 0.39
Compound (SMILES): N[C@H](CO)C(=O)O
InChIKey: MTCFGRXMJLQNBG-UWTATZPHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 105.09, ALogP -1.61, HBA 3, HBD 3, PSA 83.55, QED 0.39
Compound (SMILES): N[C@H](CO)C(=O)O
InChIKey: MTCFGRXMJLQNBG-UWTATZPHSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 105.09, ALogP -1.61, HBA 3, HBD 3, PSA 83.55, QED 0.39
Compound (SMILES): NCC(=O)O
InChIKey: DHMQDGOQFOQNFH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Agonist activity at recombinant rat GluN1/GluN2B NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 75.07, ALogP -0.97, HBA 2, HBD 2, PSA 63.32, QED 0.42
Compound (SMILES): NCC(=O)O
InChIKey: DHMQDGOQFOQNFH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 75.07, ALogP -0.97, HBA 2, HBD 2, PSA 63.32, QED 0.42
Compound (SMILES): NCC(=O)O
InChIKey: DHMQDGOQFOQNFH-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 75.07, ALogP -0.97, HBA 2, HBD 2, PSA 63.32, QED 0.42
Compound (SMILES): C[C@@H]([C@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@@H]1OC(C(=O)[O-])(C(=O)[O-])O[C@@H]1C(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: XBWAZSIHQMEYCO-SCJKEETISA-K
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of Farnesyltransferase from rat brain
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 708.68, ALogP 5.05, HBA 10, HBD 3, PSA 195.16, QED 0.15
Compound (SMILES): CC(C(C/C=C/c1ccc2ccccc2c1)c1ccc(Cl)cc1)N(Cc1ccc2ccccc2c1)C(=O)CC(CC(=O)O)C(=O)O
InChIKey: MJKVUARLHSYAFA-VOTSOKGWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of Farnesyltransferase from rat brain
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 634.17, ALogP 8.82, HBA 3, HBD 2, PSA 94.91, QED 0.14
Compound (SMILES): C[C@@H]([C@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@H]1OC(C(=O)[O-])(C(=O)[O-])O[C@H]1C(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: XBWAZSIHQMEYCO-NOQJPNGJSA-K
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of Farnesyltransferase from rat brain
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 708.68, ALogP 5.05, HBA 10, HBD 3, PSA 195.16, QED 0.15
Compound (SMILES): C[C@@H]([C@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@H]1OC(C(=O)[O-])(C(=O)[O-])O[C@@H]1C(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: XBWAZSIHQMEYCO-BIOYSMRTSA-K
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of Farnesyltransferase from rat brain
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 708.68, ALogP 5.05, HBA 10, HBD 3, PSA 195.16, QED 0.15
Compound (SMILES): CC(C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1)N(Cc1ccc2ccccc2c1)C(=O)CC(CC(=O)O)C(=O)O
InChIKey: NXFSKUYLEJMITM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of Farnesyltransferase from rat brain
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 592.52, ALogP 7.46, HBA 3, HBD 2, PSA 94.91, QED 0.18
Compound (SMILES): CC(C(C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)CC(CC(=O)O)C(=O)O
InChIKey: FGBJHPNBIPVZKR-WUXMJOGZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of Farnesyltransferase from rat brain
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 634.69, ALogP 6.88, HBA 7, HBD 2, PSA 139.4, QED 0.14
Compound (SMILES): CC(C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1)N(C)C(=O)CC(CC(=O)O)C(=O)O
InChIKey: MKPPODPKGOWVRL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of Farnesyltransferase from rat brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.36, ALogP 4.73, HBA 3, HBD 2, PSA 94.91, QED 0.53
Compound (SMILES): CC(C(C/C=C/c1nc2ccccc2o1)c1ccc(Cl)cc1)N(Cc1ccc2ccccc2c1)C(=O)CC(CC(=O)O)C(=O)O
InChIKey: OPDUZLOYSYAFSL-WUXMJOGZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of Farnesyltransferase from rat brain
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 625.12, ALogP 7.8, HBA 5, HBD 2, PSA 120.94, QED 0.14
Compound (SMILES): C[C@@H]([C@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@@H]1OC(C(=O)[O-])(C(=O)[O-])O[C@H]1C(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: XBWAZSIHQMEYCO-JEVSKGTPSA-K
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of Farnesyltransferase from rat brain
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 708.68, ALogP 5.05, HBA 10, HBD 3, PSA 195.16, QED 0.15
Compound (SMILES): CCOc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC12
InChIKey: NCVKPYJAGSAQFM-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 323.82, ALogP 2.29, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): O=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1
InChIKey: IAMUMIBDQILHMZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity for alphaV-beta3 vitronectin receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 390.48, ALogP 4.76, HBA 4, HBD 2, PSA 71.45, QED 0.46
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@@H](CC(=O)O)c3ccccc3)cc2)n1
InChIKey: QQEIIOWLNXVJET-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity for alphaV-beta3 vitronectin receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 390.48, ALogP 4.55, HBA 4, HBD 2, PSA 71.45, QED 0.53
Compound (SMILES): O=C(NC1CCN2CCCC12)c1ccccc1
InChIKey: GRPZIKODAMHEFJ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 230.31, ALogP 1.65, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(O)C[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1
InChIKey: IAMUMIBDQILHMZ-OAQYLSRUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity for alphaV-beta3 vitronectin receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 390.48, ALogP 4.76, HBA 4, HBD 2, PSA 71.45, QED 0.46
Compound (SMILES): O=C(O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc21
InChIKey: HODBWQCCKYDYPY-NRFANRHFSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity for alphaV-beta5 vitronectin receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 402.49, ALogP 4.67, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): O=C(O)C[C@H](Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1
InChIKey: IAMUMIBDQILHMZ-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity for alphaV-beta3 vitronectin receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 390.48, ALogP 4.76, HBA 4, HBD 2, PSA 71.45, QED 0.46
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CCN=C2Cc1ccccc1
InChIKey: FAKBKTUOYGNBQM-UHFFFAOYSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibitory concentration against NADH oxidase
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 357.45, ALogP 4.86, HBA 3, HBD 0, PSA 30.82, QED 0.63
Compound (SMILES): O=C(O)C[C@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)c1ccccc1
InChIKey: DTLIDYQJLOBQPK-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity for alphaV-beta3 vitronectin receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 416.52, ALogP 4.86, HBA 4, HBD 2, PSA 71.45, QED 0.52
Compound (SMILES): C[C@@H]([C@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@@H]1OC(C(=O)[O-])(C(=O)[O-])O[C@@H]1C(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: XBWAZSIHQMEYCO-SCJKEETISA-K
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of Farnesyltransferase in competitive manner with respect to FPP (farnesyl diphosphate) at 0.6 uM FPP and 0.36 uM Ras peptide
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 708.68, ALogP 5.05, HBA 10, HBD 3, PSA 195.16, QED 0.15
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCC1CCN2CCCC12
InChIKey: GAYSOZKZPOVDSB-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN2CCCC12
InChIKey: QDTWANUYGDJQMC-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 337.85, ALogP 2.54, HBA 4, HBD 2, PSA 67.59, QED 0.81
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CCN2CCC[C@H]12
InChIKey: GAYSOZKZPOVDSB-QMTHXVAHSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): O=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1
InChIKey: IAMUMIBDQILHMZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of HEK 293 cell adhesion to vitronectin by human alphaV-beta3 integrin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.48, ALogP 4.76, HBA 4, HBD 2, PSA 71.45, QED 0.46
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@@H](CC(=O)O)c3ccccc3)cc2)n1
InChIKey: QQEIIOWLNXVJET-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity for alphav/beta 3 vitronectin receptor in HEK cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 390.48, ALogP 4.55, HBA 4, HBD 2, PSA 71.45, QED 0.53
Compound (SMILES): O=C(O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc21
InChIKey: HODBWQCCKYDYPY-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity for non-peptide Vitronectin receptor (alpha V beta 3)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.49, ALogP 4.67, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): O=C(O)C[C@H](Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1
InChIKey: IAMUMIBDQILHMZ-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity for alphav/beta 3 vitronectin receptor in HEK cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 390.48, ALogP 4.76, HBA 4, HBD 2, PSA 71.45, QED 0.46
Compound (SMILES): O=C(O)C[C@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)c1ccccc1
InChIKey: DTLIDYQJLOBQPK-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity for alphav/beta 3 vitronectin receptor in HEK cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.52, ALogP 4.86, HBA 4, HBD 2, PSA 71.45, QED 0.52
Compound (SMILES): C[C@@H]([C@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@@H]1OC(C(=O)[O-])(C(=O)[O-])O[C@@H]1C(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: XBWAZSIHQMEYCO-SCJKEETISA-K
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of FTase in competitive manner with respect to FPP (farnesyl diphosphate) at 6.0 uM FPP and 0.36 uM Ras peptide.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 708.68, ALogP 5.05, HBA 10, HBD 3, PSA 195.16, QED 0.15
Compound (SMILES): CCOc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC12
InChIKey: NCVKPYJAGSAQFM-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 323.82, ALogP 2.29, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): O=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1
InChIKey: IAMUMIBDQILHMZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity for alphaV-beta5 vitronectin receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 390.48, ALogP 4.76, HBA 4, HBD 2, PSA 71.45, QED 0.46
Compound (SMILES): O=C(O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc21
InChIKey: HODBWQCCKYDYPY-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity for alpha IIb beta3 integrin
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 402.49, ALogP 4.67, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): O=C(O)C[C@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)c1ccccc1
InChIKey: DTLIDYQJLOBQPK-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity for alphaV-beta5 vitronectin receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 416.52, ALogP 4.86, HBA 4, HBD 2, PSA 71.45, QED 0.52
Compound (SMILES): C[C@@H]([C@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@@H]1OC(C(=O)[O-])(C(=O)[O-])O[C@@H]1C(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: XBWAZSIHQMEYCO-SCJKEETISA-K
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of Farnesyltransferase in competitive manner with respect to FPP (farnesyl diphosphate) at 0.6 uM FPP and 3.6 uM Ras peptide.
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 708.68, ALogP 5.05, HBA 10, HBD 3, PSA 195.16, QED 0.15
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCC1CCN2CCCC12
InChIKey: GAYSOZKZPOVDSB-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): O=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1
InChIKey: IAMUMIBDQILHMZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity for alphaIIb-beta3 vitronectin receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 4.76, HBA 4, HBD 2, PSA 71.45, QED 0.46
Compound (SMILES): O=C(O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc21
InChIKey: HODBWQCCKYDYPY-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of HEK 293 cell adhesion to vitronectin by alpha V beta 3
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 402.49, ALogP 4.67, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): O=C(O)C[C@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)c1ccccc1
InChIKey: DTLIDYQJLOBQPK-QFIPXVFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity for alphaIIb-beta3 vitronectin receptor
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 416.52, ALogP 4.86, HBA 4, HBD 2, PSA 71.45, QED 0.52
Compound (SMILES): O=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1
InChIKey: IAMUMIBDQILHMZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 390.48, ALogP 4.76, HBA 4, HBD 2, PSA 71.45, QED 0.46
Compound (SMILES): O=C(O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc21
InChIKey: HODBWQCCKYDYPY-NRFANRHFSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity for integrin alpha V beta 5 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 402.49, ALogP 4.67, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): O=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1
InChIKey: IAMUMIBDQILHMZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphavbeta1 receptor expressed in HEK293 cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 390.48, ALogP 4.76, HBA 4, HBD 2, PSA 71.45, QED 0.46
Compound (SMILES): O=C(O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc21
InChIKey: HODBWQCCKYDYPY-NRFANRHFSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity for alpha V beta 1 receptor
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 402.49, ALogP 4.67, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): O=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1
InChIKey: IAMUMIBDQILHMZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 390.48, ALogP 4.76, HBA 4, HBD 2, PSA 71.45, QED 0.46
Compound (SMILES): O=C(O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc21
InChIKey: HODBWQCCKYDYPY-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.49, ALogP 4.67, HBA 4, HBD 2, PSA 71.45, QED 0.54