lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCl)Nc1ccc2c(O)c(-c3cccc(Oc4ccccc4)c3)c(O)nc2c1
InChIKey: IRBFMKXALXRYAJ-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 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 420.85, ALogP 5.28, HBA 5, HBD 3, PSA 91.68, QED 0.38
Compound (SMILES): O=C(CCl)Nc1ccc2c(OC(=O)CCl)c(-c3cccc(Oc4ccccc4)c3)c(O)nc2c1
InChIKey: SKKHRXPCDOFUBF-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 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 497.33, ALogP 5.72, HBA 6, HBD 2, PSA 97.75, QED 0.25
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NNC(=O)N[C@H](CC(=O)O)C(N)=O)c1
InChIKey: RWPTVACWWYHISB-MRVPVSSYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to alphaV-beta3 integrin
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 351.32, ALogP -1.74, HBA 5, HBD 8, PSA 212.52, QED 0.17
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NNC(=O)N[C@@H](CC(=O)O)C(N)=O)c1
InChIKey: RWPTVACWWYHISB-QMMMGPOBSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to alphaV-beta3 integrin
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 351.32, ALogP -1.74, HBA 5, HBD 8, PSA 212.52, QED 0.17
Compound (SMILES): O=C(CCl)Nc1ccccc1Oc1cccc(-c2c(O)nc3cc(Cl)ccc3c2O)c1
InChIKey: NBROMBBAOJLKSU-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 455.3, ALogP 5.94, HBA 5, HBD 3, PSA 91.68, QED 0.32
Compound (SMILES): Oc1nc2cc(Cl)ccc2c(O)c1-c1cccc(N=C=S)c1
InChIKey: SJTVSBDJJVUPBH-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 328.78, ALogP 4.7, HBA 5, HBD 2, PSA 65.71, QED 0.53
Compound (SMILES): O=S(=O)(F)CCNc1cccc(-c2c(O)nc3cc(Cl)ccc3c2O)c1
InChIKey: PWSNMZQMCLBAOZ-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 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 396.83, ALogP 3.68, HBA 6, HBD 3, PSA 99.52, QED 0.57
Compound (SMILES): O=C(Oc1c(-c2cccc(Oc3ccccc3)c2)c(O)nc2cc(Cl)ccc12)c1ccc(S(=O)(=O)F)cc1
InChIKey: BBQJYLRTQOGVLB-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 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 549.96, ALogP 6.93, HBA 7, HBD 1, PSA 102.79, QED 0.18
Compound (SMILES): O=C(CCl)Nc1cccc(-c2c(O)nc3cc(Cl)ccc3c2O)c1
InChIKey: PFXLOHFSMOMACE-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 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 363.2, ALogP 4.14, HBA 4, HBD 3, PSA 82.45, QED 0.61
Compound (SMILES): O=C(CCl)Nc1c(-c2cccc(Oc3ccccc3)c2)c(O)nc2cc(Cl)ccc12
InChIKey: YOMLXZMAZYEMDP-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.3, ALogP 6.23, HBA 4, HBD 2, PSA 71.45, QED 0.36
Compound (SMILES): O=S(=O)(F)CCNc1ccccc1Oc1cccc(-c2c(O)nc3cc(Cl)ccc3c2O)c1
InChIKey: RFXVWSJEAZEHDH-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 488.92, ALogP 5.47, HBA 7, HBD 3, PSA 108.75, QED 0.3
Compound (SMILES): O=C(CCl)Nc1cccc(Oc2cccc(-c3c(O)nc4cc(Cl)ccc4c3O)c2)c1
InChIKey: WKNUHBCPLHAZPT-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 455.3, ALogP 5.94, HBA 5, HBD 3, PSA 91.68, QED 0.32
Compound (SMILES): C[N+](C)(CCCCCCCCCC[N+](C)(C)Cc1cccc(O)c1O)Cc1cccc(O)c1O.[Br-].[Br-]
InChIKey: OMFHNVXGGZZORH-UHFFFAOYSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02710
Assay: Compound was evaluated for the binding constant for association with nicotinic acetylcholine receptor (nAChR)
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 474.69, ALogP 5.48, HBA 4, HBD 4, PSA 80.92, QED 0.16
Compound (SMILES): O=C(c1ccc2nccnc2c1)N1CCCCC1
InChIKey: ANDGGVOPIJEHOF-UHFFFAOYSA-N
Target: Glutamate receptor AMPA 3/4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19492
Assay: Inhibition of GluR3/4 rat in hippocampal neuron
Measurement: EC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 241.29, ALogP 2.26, HBA 3, HBD 0, PSA 46.09, QED 0.77
Compound (SMILES): O=C(O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(C(F)(F)F)c2C(F)(F)F)CC1
InChIKey: RCIAZGDKPJKNPZ-QHHAFSJGSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range(0.03-0.5)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 561.5, ALogP 5.98, HBA 5, HBD 1, PSA 76.07, QED 0.36
Compound (SMILES): Cn1ccc2cc(Sc3ccc(/C=C/C(=O)N4CCC(C(=O)O)CC4)c(C(F)(F)F)c3C(F)(F)F)ccc21
InChIKey: QCABIGRYALYSAQ-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range(3-10)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 556.53, ALogP 6.7, HBA 4, HBD 1, PSA 62.54, QED 0.28
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(C(F)(F)F)c1C(F)(F)F
InChIKey: SVJJYZFYKBOVBA-VQHVLOKHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range(2-8)
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 533.49, ALogP 6.22, HBA 4, HBD 1, PSA 66.84, QED 0.35
Compound (SMILES): Oc1nc2cc(N=C=S)ccc2c(O)c1-c1cccc(Oc2ccccc2)c1
InChIKey: OCUAUPYUQHXORS-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 386.43, ALogP 5.84, HBA 6, HBD 2, PSA 74.94, QED 0.34
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(C(F)(F)F)c1Cl
InChIKey: LMKUPFOQNQUVLK-VQHVLOKHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (2-9)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 499.94, ALogP 5.86, HBA 4, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCOCC2)c(C(F)(F)F)c1Cl
InChIKey: PEMCDDOYUUHYRN-VQHVLOKHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (3-10)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.9, ALogP 5.39, HBA 4, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(Cl)c2Cl)CC1
InChIKey: GYELUVCNTNLZSS-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (6-10)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 493.41, ALogP 4.62, HBA 5, HBD 0, PSA 59.08, QED 0.58
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(C(F)(F)F)c2)CC1
InChIKey: WZKOECKNEHAVJL-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (30-170)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 492.52, ALogP 4.33, HBA 5, HBD 0, PSA 59.08, QED 0.6
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCOCC2)cc1Cl
InChIKey: HANCDWQKPIEEQU-VQHVLOKHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (6-100)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 389.9, ALogP 4.37, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): O=C(O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(Cl)c2C(F)(F)F)CC1
InChIKey: SLISYJFUVRUCKA-QHHAFSJGSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (2-2)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.95, ALogP 5.62, HBA 5, HBD 1, PSA 76.07, QED 0.51
Compound (SMILES): Cn1ccc2cc(Sc3ccc(/C=C/C(=O)N4CCC(C(=O)O)CC4)c(Cl)c3Cl)ccc21
InChIKey: AIXJUFNJLMLMNA-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (1-10)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 489.42, ALogP 5.97, HBA 4, HBD 1, PSA 62.54, QED 0.45
Compound (SMILES): O=C(O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(Cl)c2Cl)CC1
InChIKey: HSJWUDLCVCZMAZ-QHHAFSJGSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (2-9)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 494.4, ALogP 5.25, HBA 5, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(Cl)c1Cl
InChIKey: SYGPJZDISKKEIV-CSKARUKUSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (3-18)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 478.44, ALogP 6.6, HBA 3, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): C[N+](C)(CCCCCCCCCC[N+](C)(C)Cc1cccc(O)c1O)Cc1cccc(O)c1O.[Br-].[Br-]
InChIKey: OMFHNVXGGZZORH-UHFFFAOYSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02714
Assay: Compound was evaluated for the binding constant for association with nicotinic acetylcholine receptor (nAChR)
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 474.69, ALogP 5.48, HBA 4, HBD 4, PSA 80.92, QED 0.16
Compound (SMILES): O=C(O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(C(F)(F)F)c2C(F)(F)F)CC1
InChIKey: RCIAZGDKPJKNPZ-QHHAFSJGSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range(0.03-0.5)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 561.5, ALogP 5.98, HBA 5, HBD 1, PSA 76.07, QED 0.36
Compound (SMILES): Cn1ccc2cc(Sc3ccc(/C=C/C(=O)N4CCC(C(=O)O)CC4)c(C(F)(F)F)c3C(F)(F)F)ccc21
InChIKey: QCABIGRYALYSAQ-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range(3-10)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 556.53, ALogP 6.7, HBA 4, HBD 1, PSA 62.54, QED 0.28
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(C(F)(F)F)c1C(F)(F)F
InChIKey: SVJJYZFYKBOVBA-VQHVLOKHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range(2-8)
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 533.49, ALogP 6.22, HBA 4, HBD 1, PSA 66.84, QED 0.35
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(C(F)(F)F)c1Cl
InChIKey: LMKUPFOQNQUVLK-VQHVLOKHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (2-9)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 499.94, ALogP 5.86, HBA 4, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCOCC2)c(C(F)(F)F)c1Cl
InChIKey: PEMCDDOYUUHYRN-VQHVLOKHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (3-10)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.9, ALogP 5.39, HBA 4, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(Cl)c2Cl)CC1
InChIKey: GYELUVCNTNLZSS-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (6-10)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 493.41, ALogP 4.62, HBA 5, HBD 0, PSA 59.08, QED 0.58
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(C(F)(F)F)c2)CC1
InChIKey: WZKOECKNEHAVJL-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (30-170)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 492.52, ALogP 4.33, HBA 5, HBD 0, PSA 59.08, QED 0.6
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCOCC2)cc1Cl
InChIKey: HANCDWQKPIEEQU-VQHVLOKHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (6-100)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 389.9, ALogP 4.37, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): O=C(O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(Cl)c2C(F)(F)F)CC1
InChIKey: SLISYJFUVRUCKA-QHHAFSJGSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (2-2)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.95, ALogP 5.62, HBA 5, HBD 1, PSA 76.07, QED 0.51
Compound (SMILES): Cn1ccc2cc(Sc3ccc(/C=C/C(=O)N4CCC(C(=O)O)CC4)c(Cl)c3Cl)ccc21
InChIKey: AIXJUFNJLMLMNA-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (1-10)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 489.42, ALogP 5.97, HBA 4, HBD 1, PSA 62.54, QED 0.45
Compound (SMILES): O=C(O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(Cl)c2Cl)CC1
InChIKey: HSJWUDLCVCZMAZ-QHHAFSJGSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (2-9)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 494.4, ALogP 5.25, HBA 5, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(Cl)c1Cl
InChIKey: SYGPJZDISKKEIV-CSKARUKUSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (3-18)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 478.44, ALogP 6.6, HBA 3, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): C[N+](C)(CCCCCCCCCC[N+](C)(C)Cc1cccc(O)c1O)Cc1cccc(O)c1O.[Br-].[Br-]
InChIKey: OMFHNVXGGZZORH-UHFFFAOYSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02712
Assay: Compound was evaluated for the binding constant for association with nicotinic acetylcholine receptor (nAChR)
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 474.69, ALogP 5.48, HBA 4, HBD 4, PSA 80.92, QED 0.16
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)Cc1cccc(O)c1O)Cc1cccc(O)c1O.[Br-].[Br-]
InChIKey: USICBHXHIFVPQM-UHFFFAOYSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02710
Assay: Compound was evaluated for the binding constant for association with nicotinic acetylcholine receptor (nAChR)
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 418.58, ALogP 3.92, HBA 4, HBD 4, PSA 80.92, QED 0.25
Compound (SMILES): C[N+](C)(C)Cc1cccc(O)c1O.[Br-]
InChIKey: YQJKPVAHACMLMB-UHFFFAOYSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02710
Assay: Binding affinity against nicotinic acetylcholine receptor (nAChR)
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 182.24, ALogP 1.3, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): N#Cc1ccc(Cn2cncc2CNc2ccc(C(=O)NCC3CCCCC3)c(-c3ccccc3)c2)cc1
InChIKey: NLJMZUQHBRMGGU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of mammalian H-Ras processing in NIH 3T3 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.65, ALogP 6.39, HBA 5, HBD 2, PSA 82.74, QED 0.28
Compound (SMILES): CC(C)NC(=O)c1ccc(NCc2cncn2Cc2ccc(C#N)cc2)cc1-c1ccccc1
InChIKey: CUAAFASTKMCRBA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of mammalian H-Ras processing in NIH 3T3 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.56, ALogP 5.22, HBA 5, HBD 2, PSA 82.74, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NCc2cn(Cc3ccc(-c4ccccc4)cc3)cn2)cc1-c1ccccc1)C(=O)O
InChIKey: ADQZTKWUARPOTO-XIFFEERXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of mammalian H-Ras processing in NIH 3T3 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 590.75, ALogP 6.81, HBA 6, HBD 3, PSA 96.25, QED 0.14
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CNCc2c[nH]cn2)cc1-c1ccccc1C)C(=O)OCc1ccccc1
InChIKey: UIOVGRXEBWMUQT-LJAQVGFWSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 542.71, ALogP 5.27, HBA 6, HBD 3, PSA 96.11, QED 0.2
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1ccc(CNCc2c[nH]cn2)cc1-c1ccccc1C
InChIKey: KZCMMZOLCBZLNG-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of mammalian H-Ras processing in NIH 3T3 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.61, ALogP 3.7, HBA 6, HBD 3, PSA 96.11, QED 0.37
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NCc2cncn2Cc2ccc(-c3ccccc3)cc2)cc1-c1ccccc1)C(=O)O
InChIKey: BKSIKSJVVZGDPT-XIFFEERXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of mammalian H-Ras processing in NIH 3T3 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 590.75, ALogP 6.81, HBA 6, HBD 3, PSA 96.25, QED 0.14
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NCc2cncn2Cc2ccc(C#N)cc2)cc1-c1ccccc1)C(=O)O
InChIKey: DGRIIWOHDOZOIX-NDEPHWFRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of mammalian H-Ras processing in NIH 3T3 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 539.66, ALogP 5.02, HBA 7, HBD 3, PSA 120.04, QED 0.23
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(Cl)c1Cl
InChIKey: QPWDZBBZIVDASP-VQHVLOKHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (2-30)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 466.39, ALogP 5.49, HBA 4, HBD 1, PSA 66.84, QED 0.57
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCOCC2)c(Cl)c1Cl
InChIKey: BWIPTTGMQIMVBA-VQHVLOKHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 424.35, ALogP 5.03, HBA 4, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)Cc1cccc(O)c1O)Cc1cccc(O)c1O.[Br-].[Br-]
InChIKey: USICBHXHIFVPQM-UHFFFAOYSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02710
Assay: Binding affinity against nicotinic acetylcholine receptor (nAChR)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 418.58, ALogP 3.92, HBA 4, HBD 4, PSA 80.92, QED 0.25
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)Cc1cccc(O)c1O)Cc1cccc(O)c1O.[Br-].[Br-]
InChIKey: USICBHXHIFVPQM-UHFFFAOYSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02714
Assay: Compound was evaluated for the binding constant for association with nicotinic acetylcholine receptor (nAChR)
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 418.58, ALogP 3.92, HBA 4, HBD 4, PSA 80.92, QED 0.25
Compound (SMILES): C[N+](C)(C)Cc1cccc(O)c1O.[Br-]
InChIKey: YQJKPVAHACMLMB-UHFFFAOYSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02714
Assay: Binding affinity against nicotinic acetylcholine receptor (nAChR)
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 182.24, ALogP 1.3, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(Cl)c1Cl
InChIKey: QPWDZBBZIVDASP-VQHVLOKHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (2-30)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 466.39, ALogP 5.49, HBA 4, HBD 1, PSA 66.84, QED 0.57
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCOCC2)c(Cl)c1Cl
InChIKey: BWIPTTGMQIMVBA-VQHVLOKHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 424.35, ALogP 5.03, HBA 4, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)Cc1cccc(O)c1O)Cc1cccc(O)c1O.[Br-].[Br-]
InChIKey: USICBHXHIFVPQM-UHFFFAOYSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02714
Assay: Binding affinity against nicotinic acetylcholine receptor (nAChR)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 418.58, ALogP 3.92, HBA 4, HBD 4, PSA 80.92, QED 0.25
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)Cc1cccc(O)c1O)Cc1cccc(O)c1O.[Br-].[Br-]
InChIKey: USICBHXHIFVPQM-UHFFFAOYSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02712
Assay: Compound was evaluated for the binding constant for association with nicotinic acetylcholine receptor (nAChR)
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 418.58, ALogP 3.92, HBA 4, HBD 4, PSA 80.92, QED 0.25
Compound (SMILES): C[N+](C)(C)Cc1cccc(O)c1O.[Br-]
InChIKey: YQJKPVAHACMLMB-UHFFFAOYSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02712
Assay: Binding affinity against nicotinic acetylcholine receptor (nAChR)
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 182.24, ALogP 1.3, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)Cc1cccc(O)c1O)Cc1cccc(O)c1O.[Br-].[Br-]
InChIKey: USICBHXHIFVPQM-UHFFFAOYSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02712
Assay: Binding affinity against nicotinic acetylcholine receptor (nAChR)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 418.58, ALogP 3.92, HBA 4, HBD 4, PSA 80.92, QED 0.25
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N3CCCC3CC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: PKEPIOVGDBXSKN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 358.4, ALogP 1.32, HBA 5, HBD 3, PSA 129.07, QED 0.52
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N3CCCCC3CC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: IWSQCIMNLVNBPU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.43, ALogP 1.71, HBA 5, HBD 3, PSA 129.07, QED 0.52
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N3CCCC(C(=O)O)C3)C2)cc1.O=C(O)C(F)(F)F
InChIKey: AGYGFOKVEXDZBO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 358.4, ALogP 1.18, HBA 5, HBD 3, PSA 129.07, QED 0.54
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N3CCCC[C@@H]3C(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: JBINZPJAULLYQM-UQKHFXBCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 358.4, ALogP 1.32, HBA 5, HBD 3, PSA 129.07, QED 0.54
Compound (SMILES): c1ccc(COc2[nH]cnc3ncnc2-3)cc1
InChIKey: ZZZXGPGVDJDFCJ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 226.24, ALogP 1.88, HBA 4, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N3CCC(=O)C(C(=O)O)C3)C2)cc1.O=C(O)C(F)(F)F
InChIKey: QLNSMSRGEZRMFT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 372.38, ALogP 0.36, HBA 6, HBD 3, PSA 146.14, QED 0.39
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N3CCC(C(=O)O)CC3)C2)cc1.O=C(O)C(F)(F)F
InChIKey: WVVMPUVTVRQFRI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.4, ALogP 1.18, HBA 5, HBD 3, PSA 129.07, QED 0.54
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NCCC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: LMPYZYVPWMXPEP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N3CCCCCC3CC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: MJRARJXURYHADR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 386.45, ALogP 2.1, HBA 5, HBD 3, PSA 129.07, QED 0.51
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: FLHCHHMYNKVLLP-XUXIUFHCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaV-beta3 interaction with vitronectin
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 674.67, ALogP -6.86, HBA 11, HBD 13, PSA 412.22, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HMPCDKMNIXCKFR-LVEBTZEWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaV-beta3 interaction with vitronectin
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 656.66, ALogP -6.35, HBA 10, HBD 14, PSA 373, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HMPCDKMNIXCKFR-CRWXNKLISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaV-beta3 interaction with vitronectin
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 656.66, ALogP -6.35, HBA 10, HBD 14, PSA 373, QED 0.05
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N3CCCCC3CC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: IWSQCIMNLVNBPU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 372.43, ALogP 1.71, HBA 5, HBD 3, PSA 129.07, QED 0.52
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NCCC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: LMPYZYVPWMXPEP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of GPIIb/IIIa binding in activated human platelets
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: FLHCHHMYNKVLLP-XUXIUFHCSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 674.67, ALogP -6.86, HBA 11, HBD 13, PSA 412.22, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HMPCDKMNIXCKFR-LVEBTZEWSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 656.66, ALogP -6.35, HBA 10, HBD 14, PSA 373, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HMPCDKMNIXCKFR-CRWXNKLISA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 656.66, ALogP -6.35, HBA 10, HBD 14, PSA 373, QED 0.05
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N3CCCCC3CC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: IWSQCIMNLVNBPU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of GPIIb/IIIa binding in activated human platelets
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 372.43, ALogP 1.71, HBA 5, HBD 3, PSA 129.07, QED 0.52
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NCCC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: LMPYZYVPWMXPEP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Platelet glycoprotein IIb/Platelet glycoprotein IIIa binding in unactivated human platelets
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N3CCCCC3CC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: IWSQCIMNLVNBPU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Platelet glycoprotein IIb/Platelet glycoprotein IIIa binding in unactivated human platelets
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 372.43, ALogP 1.71, HBA 5, HBD 3, PSA 129.07, QED 0.52
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NCCC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: LMPYZYVPWMXPEP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]fibrinogen binding to activated human platelets
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NCCC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: LMPYZYVPWMXPEP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Fibrinogen Receptor integrin alphaIIb-beta3 in ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N3CCCCC3CC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: IWSQCIMNLVNBPU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 372.43, ALogP 1.71, HBA 5, HBD 3, PSA 129.07, QED 0.52
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NCCC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: LMPYZYVPWMXPEP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N3CCCCC3CC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: IWSQCIMNLVNBPU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of GPIIb/IIIa binding in activated human platelets
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 372.43, ALogP 1.71, HBA 5, HBD 3, PSA 129.07, QED 0.52
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NCCC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: LMPYZYVPWMXPEP-UHFFFAOYSA-N
Target: Integrin alpha-M/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of Mac-1 integrin (alphaM-beta2)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N1CC(=O)N2Cc3c(-c4noc(C5CC5)n4)ncn3-c3cccc1c32
InChIKey: OYCSOHYBEPDQKO-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki > 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 434.46, ALogP 3.4, HBA 8, HBD 0, PSA 106.59, QED 0.61
Compound (SMILES): CC(C)N1Cc2cccc3c2N(Cc2c(-c4noc(C5CC5)n4)ncn2-3)C1=O
InChIKey: WMJHBDVECGDLPF-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki > 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 376.42, ALogP 3.46, HBA 6, HBD 0, PSA 80.29, QED 0.7
Compound (SMILES): COn1c(=O)n2c3c(cccc31)-n1cnc(-c3noc(C4CC4)n3)c1C2
InChIKey: TZOCFNOFVIRARU-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki > 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 350.34, ALogP 1.34, HBA 9, HBD 0, PSA 92.9, QED 0.49
Compound (SMILES): O=C1CNc2cccc3c2N1Cc1c(-c2noc(C4CC4)n2)ncn1-3
InChIKey: OZHYKVCSXJSSLT-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki > 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 334.34, ALogP 2.07, HBA 7, HBD 1, PSA 89.08, QED 0.77
Compound (SMILES): O=C1OCc2cccc3c2N1Cc1c(-c2noc(C4CC4)n2)ncn1-3
InChIKey: YLMJCZWTTACJTC-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki > 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 335.32, ALogP 2.77, HBA 7, HBD 0, PSA 86.28, QED 0.72
Compound (SMILES): CN1CCCC[C@H]1[C@H]1CCc2ccccc2O1
InChIKey: RJVGVBJTZKQZAY-DZGCQCFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]cytisine in rat brain
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 231.34, ALogP 2.86, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CN1CCCC[C@H]1[C@H]1CCc2ccc(O)cc2O1
InChIKey: BWEKAFCCTNIBFD-UONOGXRCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]cytisine in rat brain
Measurement: Ki = 93.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CC1(C)CC(=O)N2Cc3c(-c4noc(C5CC5)n4)ncn3-c3cccc1c32
InChIKey: ZSDLFZKXYVEZDI-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki > 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 361.41, ALogP 3.33, HBA 6, HBD 0, PSA 77.05, QED 0.7
Compound (SMILES): O=C1CCc2cccc3c2N1Cc1c(-c2noc(C4CC4)n2)ncn1-3
InChIKey: SORFZVOJBTUPJU-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki > 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 333.35, ALogP 2.59, HBA 6, HBD 0, PSA 77.05, QED 0.72
Compound (SMILES): O=C1CCC2c3c(-c4noc(C5CC5)n4)ncn3-c3ccccc3N12
InChIKey: KIGZWNHARYMTNM-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 333.35, ALogP 2.98, HBA 6, HBD 0, PSA 77.05, QED 0.72
Compound (SMILES): O=C1CC(c2ccccc2)c2cccc3c2N1Cc1c(-c2noc(C4CC4)n2)ncn1-3
InChIKey: JPQHYVFTCPAEGO-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki > 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 409.45, ALogP 4.18, HBA 6, HBD 0, PSA 77.05, QED 0.51
Compound (SMILES): CN1CCC[C@H]1[C@@H]1CCc2ccc(O)cc2O1
InChIKey: ZNYNSJDQHMXNFR-STQMWFEESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]cytisine in rat brain
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 233.31, ALogP 2.18, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): CN1CCCC[C@H]1[C@H]1CCc2cccc(O)c2O1
InChIKey: JCNVDCJZLABBNW-GXTWGEPZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]cytisine in rat brain
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CN1CCCC[C@H]1[C@@H]1CCc2c(O)cccc2O1
InChIKey: SAFAEJVPQFBPCV-WFASDCNBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]cytisine in rat brain
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CN1CCC[C@H]1[C@H]1CCc2ccc(O)cc2O1
InChIKey: ZNYNSJDQHMXNFR-QWHCGFSZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]cytisine in rat brain
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 233.31, ALogP 2.18, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): CN1CCCC[C@H]1[C@H]1CCc2cc(O)ccc2O1
InChIKey: OYMKMVHQLKXIBG-DZGCQCFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]cytisine in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CN1CCCC[C@H]1[C@@H]1CCc2ccccc2O1
InChIKey: RJVGVBJTZKQZAY-ZFWWWQNUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]cytisine in rat brain
Measurement: Ki = 61800 nM (pChEMBL 4.210000038146973)
Descriptors: MW 231.34, ALogP 2.86, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CN1CCCC[C@H]1[C@@H]1CCc2ccc(O)cc2O1
InChIKey: BWEKAFCCTNIBFD-KBPBESRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]cytisine in rat brain
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CN1CCCC[C@H]1[C@@H]1CCc2cccc(O)c2O1
InChIKey: JCNVDCJZLABBNW-JSGCOSHPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]cytisine in rat brain
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CN1CCCC[C@H]1[C@@H]1CCc2cc(O)ccc2O1
InChIKey: OYMKMVHQLKXIBG-ZFWWWQNUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]cytisine in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CN1CCCC[C@H]1[C@H]1CCc2c(O)cccc2O1
InChIKey: SAFAEJVPQFBPCV-SWLSCSKDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]cytisine in rat brain
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CC(C)Nc1ccc(-c2cc(N)cc(N)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: RSRFHMTXQRECCQ-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human Tissue factor/factor 7a using N-methylsulfonyl-D-phe-gly-arg-p-nitroaniline as substrate assessed as release of p-nitroaniline after 60 mins
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 447.54, ALogP 2.1, HBA 7, HBD 6, PSA 165.04, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N1CC(=O)N2Cc3c(-c4noc(C5CC5)n4)ncn3-c3cccc1c32
InChIKey: OYCSOHYBEPDQKO-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki > 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 434.46, ALogP 3.4, HBA 8, HBD 0, PSA 106.59, QED 0.61
Compound (SMILES): CC(C)N1Cc2cccc3c2N(Cc2c(-c4noc(C5CC5)n4)ncn2-3)C1=O
InChIKey: WMJHBDVECGDLPF-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki > 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 376.42, ALogP 3.46, HBA 6, HBD 0, PSA 80.29, QED 0.7