lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)[C@H]2CCc3cc(Cl)ccc32)ccc1CCCN1C(=O)CCC1=O
InChIKey: PHYKEKFBKMAHAX-VSPOGIRPSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human recombinant CXCR3 transfected in Flp-In-CHO cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 567.13, ALogP 5.81, HBA 5, HBD 1, PSA 87.15, QED 0.35
Compound (SMILES): COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)[C@@H]2CCc3cc(Cl)ccc32)ccc1CCCN1C(=O)CCC1=O
InChIKey: PHYKEKFBKMAHAX-ATEJDMMGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 567.13, ALogP 5.81, HBA 5, HBD 1, PSA 87.15, QED 0.35
Compound (SMILES): CC(c1ccc2c(c1)CCO2)N(Cc1ccc(CCCN2C(=O)CCC2=O)c(Cl)c1)C[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: YSMMSLKAUGEABX-BZXXKFBFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 567.13, ALogP 5.81, HBA 5, HBD 1, PSA 87.15, QED 0.35
Compound (SMILES): COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)C2CCc3cc(Cl)ccc32)ccc1OCCn1c(=O)ccn(C)c1=O
InChIKey: FZXGRGZHOCBSNF-VMTNWKEESA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 596.12, ALogP 4.67, HBA 8, HBD 1, PSA 103, QED 0.34
Compound (SMILES): COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)C(C)c2ccc3c(c2)CCO3)ccc1C1CC1CN1C(=O)CCC1=O
InChIKey: QZKLRPRXJFHVFG-VXNFFZCDSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 574.72, ALogP 5.34, HBA 6, HBD 1, PSA 96.38, QED 0.36
Compound (SMILES): COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)C2CCc3cc(Cl)ccc32)ccc1CCCN1C(=O)CN(C)C1=O
InChIKey: SYQQATVPFSCLFE-ITWWZVDYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 582.14, ALogP 5.56, HBA 5, HBD 1, PSA 90.39, QED 0.35
Compound (SMILES): COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)[C@@H](C)c2ccc(Cl)cc2)ccc1CCCN1C(=O)CN(C)C1=O
InChIKey: SGHGCRKEGYMNQC-MCEYFSPLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 570.13, ALogP 5.63, HBA 5, HBD 1, PSA 90.39, QED 0.33
Compound (SMILES): COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)C2CCc3cc(Cl)ccc32)ccc1OCCN1C(=O)CN(C)C1=O
InChIKey: IVDUVKVTQLWXOB-BOVDQACMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 584.11, ALogP 5, HBA 6, HBD 1, PSA 99.62, QED 0.37
Compound (SMILES): COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)[C@@H](C)c2ccc(Cl)cc2)ccc1OCCN1C(=O)CN(C)C1=O
InChIKey: VKQCTEJLSMNDIE-HFMPRLQTSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 572.1, ALogP 5.08, HBA 6, HBD 1, PSA 99.62, QED 0.35
Compound (SMILES): Cc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)[C@@H](C)c2ccc(Cl)cc2)ccc1CCCN1C(=O)CCC1=O
InChIKey: FMPPDCJOHSNKLX-WCYRKSIYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 539.12, ALogP 6.18, HBA 4, HBD 1, PSA 77.92, QED 0.35
Compound (SMILES): COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)[C@@H](C)c2ccc(Cl)cc2)ccc1C#CCN1C(=O)CCC1=O
InChIKey: OSWXACCASYMKLW-MCEYFSPLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 551.08, ALogP 5.3, HBA 5, HBD 1, PSA 87.15, QED 0.34
Compound (SMILES): COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)[C@@H](C)c2ccc(Cl)cc2)ccc1CCCN1C(=O)CCC1=O
InChIKey: TZBNDTFXWMCRAF-MCEYFSPLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 555.12, ALogP 5.88, HBA 5, HBD 1, PSA 87.15, QED 0.33
Compound (SMILES): Cc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)C2CCc3cc(Cl)ccc32)ccc1OCCN1C(=O)CN(C)C1=O
InChIKey: ASAZRPIUVWJKDZ-VMTNWKEESA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 568.11, ALogP 5.3, HBA 5, HBD 1, PSA 90.39, QED 0.39
Compound (SMILES): Cc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)[C@@H](C)c2ccc(Cl)cc2)ccc1OCCn1c(=O)ccn(C)c1=O
InChIKey: DPGRMYOKVDCHMV-FXSPECFOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 568.11, ALogP 5.04, HBA 7, HBD 1, PSA 93.77, QED 0.35
Compound (SMILES): COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)C(C)c2ccc3c(c2)CCO3)ccc1OCCn1c(=O)ccn(C)c1=O
InChIKey: OLOPMUZKYGOXAP-JKBWNCLQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 591.71, ALogP 4.02, HBA 9, HBD 1, PSA 112.23, QED 0.34
Compound (SMILES): Cc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)C(C)c2ccc3c(c2)CCO3)ccc1OCCn1c(=O)ccn(C)c1=O
InChIKey: VSYOFWZTHMGSFF-BREVFBKUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 575.71, ALogP 4.32, HBA 8, HBD 1, PSA 103, QED 0.36
Compound (SMILES): Cc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)C(C)c2ccc(C#N)cc2)ccc1OCCN1C(=O)CCC1=O
InChIKey: ABVZUWLBTXFYER-KTHZKWPSSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 531.65, ALogP 4.85, HBA 6, HBD 1, PSA 110.94, QED 0.41
Compound (SMILES): COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)C(C)c2ccc(C#N)cc2)ccc1OCCn1c(=O)ccn(C)c1=O
InChIKey: FCZONBAHWXBKKR-KTHZKWPSSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 574.68, ALogP 3.96, HBA 9, HBD 1, PSA 126.79, QED 0.34
Compound (SMILES): CCC(c1ccc(Cl)cc1)N(Cc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1)C[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: VGFQNNILHKZWIO-AHHGHADQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 571.11, ALogP 5.72, HBA 6, HBD 1, PSA 96.38, QED 0.31
Compound (SMILES): CCC(c1ccc(Cl)cc1)N(Cc1ccc(OCCn2c(=O)ccn(C)c2=O)c(C)c1)C[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: QFJPSTATDAYRIH-GPDQCOFKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 582.14, ALogP 5.43, HBA 7, HBD 1, PSA 93.77, QED 0.31
Compound (SMILES): CCC(c1ccc(Cl)cc1)N(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)C[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: AOYSBMSJZCOVRB-JPQKLZPFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 555.12, ALogP 6.02, HBA 5, HBD 1, PSA 87.15, QED 0.32
Compound (SMILES): CCC(c1ccc2c(c1)CCO2)N(Cc1ccc(CCCN2C(=O)CCC2=O)c(OC)c1)C[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: HMZRYSUYQJJFOK-APJPSQSRSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 576.73, ALogP 5.56, HBA 6, HBD 1, PSA 96.38, QED 0.31
Compound (SMILES): CCC(c1ccc(Cl)cc1)N(Cc1ccc(OCCN2C(=O)CN(C)C2=O)c(OC)c1)C[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: XHBIASAVWSMLES-AHHGHADQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 586.13, ALogP 5.47, HBA 6, HBD 1, PSA 99.62, QED 0.31
Compound (SMILES): CCC(c1ccc2c(c1)CCO2)N(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)C[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: KHWLPKAZIGNLOR-DLKFYQKGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 562.71, ALogP 5.3, HBA 6, HBD 1, PSA 96.38, QED 0.35
Compound (SMILES): CCc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)[C@H]2CCc3cc(Cl)ccc32)ccc1OCCN1C(=O)CCC1=O
InChIKey: OOCLHVKLQDANMA-VSPOGIRPSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 567.13, ALogP 5.81, HBA 5, HBD 1, PSA 87.15, QED 0.35
Compound (SMILES): O=C1CCC(=O)N1CCOc1ccc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)[C@H]2CCc3cc(Cl)ccc32)cc1F
InChIKey: AXGXTDQZOJUSSK-ZVOVDXHFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 557.06, ALogP 5.39, HBA 5, HBD 1, PSA 87.15, QED 0.39
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N(Cc1ccc(OCCN2C(=O)CCC2=O)c(F)c1)C[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: ASAPCZLPUBNPQY-JTAQYXEDSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 545.05, ALogP 5.46, HBA 5, HBD 1, PSA 87.15, QED 0.38
Compound (SMILES): COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)[C@H]2CCc3cc(Cl)c(Cl)cc32)ccc1OCCN1C(=O)CCC1=O
InChIKey: KAJXHHBTFBGSIG-ZVOVDXHFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 603.54, ALogP 5.91, HBA 6, HBD 1, PSA 96.38, QED 0.32
Compound (SMILES): CCc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)[C@@H](C)c2ccc(Cl)cc2)ccc1OCCN1C(=O)CCC1=O
InChIKey: CZOMBLKXJUOUEO-MCEYFSPLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 555.12, ALogP 5.88, HBA 5, HBD 1, PSA 87.15, QED 0.33
Compound (SMILES): CCc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIKey: QAIKQBSZICCLPA-QPRYJZSHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 562.71, ALogP 5.17, HBA 6, HBD 1, PSA 96.38, QED 0.36
Compound (SMILES): COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)C(C)c2ccc(Cl)c(Cl)c2)ccc1OCCN1C(=O)CCC1=O
InChIKey: CXCNCVYTXKNZER-RVZUZXSLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 591.53, ALogP 5.98, HBA 6, HBD 1, PSA 96.38, QED 0.3
Compound (SMILES): Cc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)C(C)c2ccc(Cl)c(Cl)c2)ccc1OCCN1C(=O)CCC1=O
InChIKey: SIAMFXLYJGTSJM-WRZFRPBISA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 575.53, ALogP 6.28, HBA 5, HBD 1, PSA 87.15, QED 0.32
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N(Cc1ccc(OCCN2C(=O)CCC2=O)cc1)C[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: TUUPCZLKCHBUSZ-HFMPRLQTSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 527.06, ALogP 5.32, HBA 5, HBD 1, PSA 87.15, QED 0.4
Compound (SMILES): Cc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)C(C)c2ccc(Cl)c(Cl)c2)ccc1OCCN1C(=O)CN(C)C1=O
InChIKey: FSMLDTQPTMJAHS-WRZFRPBISA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 590.55, ALogP 6.03, HBA 5, HBD 1, PSA 90.39, QED 0.32
Compound (SMILES): CCc1ccc(C(C)N(Cc2ccc(OCCN3C(=O)CCC3=O)c(OC)c2)C[C@H]2CC[C@H](C(=O)O)CC2)cc1
InChIKey: FBPXHVWNYGUIPF-KTHZKWPSSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 550.7, ALogP 5.24, HBA 6, HBD 1, PSA 96.38, QED 0.34
Compound (SMILES): COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)C(C)c2ccc(Cl)c(F)c2)ccc1OCCN1C(=O)CCC1=O
InChIKey: LKFYHONURQIOHX-RVZUZXSLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 575.08, ALogP 5.47, HBA 6, HBD 1, PSA 96.38, QED 0.34
Compound (SMILES): Cc1ccc(C(C)N(Cc2ccc(OCCN3C(=O)CCC3=O)c(C)c2)C[C@H]2CC[C@H](C(=O)O)CC2)cc1
InChIKey: BTPYOHDDGZVNRX-DNZVYFPGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 520.67, ALogP 5.29, HBA 5, HBD 1, PSA 87.15, QED 0.41
Compound (SMILES): COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)C(C)c2ccc(C)cc2)ccc1OCCN1C(=O)CCC1=O
InChIKey: WYUUXNKBLGFDNR-QPRYJZSHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 536.67, ALogP 4.99, HBA 6, HBD 1, PSA 96.38, QED 0.38
Compound (SMILES): CC(c1ccc(Cl)cc1)N(Cc1ccc(OCCN2C(=O)CCC2=O)c(CO)c1)C[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: OYRUOFKRFPQFDF-DVXFSSKHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 557.09, ALogP 4.81, HBA 6, HBD 2, PSA 107.38, QED 0.36
Compound (SMILES): CCc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)[C@H]2CCc3c2ccc(Cl)c3Cl)ccc1OCCN1C(=O)CCC1=O
InChIKey: ICYGKZPZDWCEJI-XAXKJMDRSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 601.57, ALogP 6.46, HBA 5, HBD 1, PSA 87.15, QED 0.3
Compound (SMILES): COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)[C@@H](C)c2ccc(Cl)cc2)ccc1SCCN1C(=O)CCC1=O
InChIKey: NLALTEYXBFBQLC-HFMPRLQTSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 573.15, ALogP 6.04, HBA 6, HBD 1, PSA 87.15, QED 0.24
Compound (SMILES): COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)[C@H]2CCc3cc(Cl)ccc32)ccc1SCCN1C(=O)CCC1=O
InChIKey: RLYWIMDSKCBLJF-YBXDKENTSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 585.17, ALogP 5.97, HBA 6, HBD 1, PSA 87.15, QED 0.26
Compound (SMILES): CCc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)C(C)c2ccc(Cl)c(F)c2)ccc1OCCN1C(=O)CCC1=O
InChIKey: GWZDSNZGJHRYEE-DVXFSSKHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 573.11, ALogP 6.02, HBA 5, HBD 1, PSA 87.15, QED 0.31
Compound (SMILES): CCc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)[C@H](C)c2ccc(Cl)c(F)c2)ccc1OCCN1C(=O)CCC1=O
InChIKey: GWZDSNZGJHRYEE-PQNGQFLHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 573.11, ALogP 6.02, HBA 5, HBD 1, PSA 87.15, QED 0.31
Compound (SMILES): CCc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)[C@@H](C)c2ccc(Cl)c(F)c2)ccc1OCCN1C(=O)CCC1=O
InChIKey: GWZDSNZGJHRYEE-HFMPRLQTSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 573.11, ALogP 6.02, HBA 5, HBD 1, PSA 87.15, QED 0.31
Compound (SMILES): CC(c1ccc(Cl)c(F)c1)N(Cc1ccc(OCCN2C(=O)CCC2=O)c(F)c1)C[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: MJFAMCDWEPSBQU-OIFYPAEGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 563.04, ALogP 5.6, HBA 5, HBD 1, PSA 87.15, QED 0.36
Compound (SMILES): COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)C2CCc3c2ccc(F)c3Cl)ccc1OCCN1C(=O)CCC1=O
InChIKey: OXRDMDVMKHKSFH-RKTRBERCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 587.09, ALogP 5.4, HBA 6, HBD 1, PSA 96.38, QED 0.35
Compound (SMILES): COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)C2CCc3cc(F)c(Cl)cc32)ccc1OCCN1C(=O)CCC1=O
InChIKey: PFACEPDULLSAMD-UARQTMGISA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 587.09, ALogP 5.4, HBA 6, HBD 1, PSA 96.38, QED 0.35
Compound (SMILES): CCc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)C2CCc3cc(F)c(Cl)cc32)ccc1OCCN1C(=O)CCC1=O
InChIKey: AOAFVAFPXVIKMW-BBJQKGHDSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Competition Radioligand Binding Assay: Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved.
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 585.12, ALogP 5.95, HBA 5, HBD 1, PSA 87.15, QED 0.33