lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)C2CCc3c2ccc(F)c3Cl)ccc1OCCN1C(=O)CCC1=O
InChIKey: HCDLXDRBTLLHDN-WKHLBODFSA-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 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 585.12, ALogP 5.95, HBA 5, HBD 1, PSA 87.15, QED 0.33
Compound (SMILES): O=C1CCC(=O)N1CCOc1ccc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)C2CCc3cc(F)c(Cl)cc32)cc1F
InChIKey: JSMBJMKJKHRGQN-STFCIPGBSA-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 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 575.05, ALogP 5.53, HBA 5, HBD 1, PSA 87.15, QED 0.38
Compound (SMILES): COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)CC2)C2CCc3cc(Cl)c(F)cc32)ccc1OCCN1C(=O)CCC1=O
InChIKey: YETBQABVAANOEU-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 = 155 nM (pChEMBL 6.809999942779541)
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)C2)[C@@H](C)c2ccc(Cl)cc2)ccc1OCCN1C(=O)CCC1=O
InChIKey: APXRSUDGZXWFQY-MIZPHKNDSA-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 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 543.06, ALogP 4.94, HBA 6, HBD 1, PSA 96.38, QED 0.38
Compound (SMILES): COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)C2)[C@@H](C)c2ccc(Cl)cc2)ccc1OCCN1C(=O)CCC1=O
InChIKey: APXRSUDGZXWFQY-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 543.06, ALogP 4.94, HBA 6, HBD 1, PSA 96.38, QED 0.38
Compound (SMILES): COc1cc(CN(C[C@H]2CC[C@@H](C(=O)O)C2)[C@@H](C)c2ccc(Cl)cc2)ccc1OCCN1C(=O)CCC1=O
InChIKey: APXRSUDGZXWFQY-SXWKCWPCSA-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 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 543.06, ALogP 4.94, HBA 6, HBD 1, PSA 96.38, QED 0.38
Compound (SMILES): COc1cc(CN(C[C@@H]2CC[C@H](C(=O)O)C2)[C@@H](C)c2ccc(Cl)cc2)ccc1OCCN1C(=O)CCC1=O
InChIKey: APXRSUDGZXWFQY-MZKRTTBSSA-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 543.06, ALogP 4.94, HBA 6, HBD 1, PSA 96.38, QED 0.38
Compound (SMILES): COc1cc(CN(C[C@H]2CC[C@@H](C(=O)O)C2)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIKey: MHGGANHEFSULJO-TYBLODHISA-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 550.65, ALogP 4.22, HBA 7, HBD 1, PSA 105.61, QED 0.39
Compound (SMILES): COc1cc(CN(C[C@@H]2CC[C@@H](C(=O)O)C2)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIKey: MHGGANHEFSULJO-DNRQZRRGSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 550.65, ALogP 4.22, HBA 7, HBD 1, PSA 105.61, QED 0.39
Compound (SMILES): COc1cc(CN(C[C@@H]2CC[C@@H](C(=O)O)C2)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIKey: MHGGANHEFSULJO-BPYKYCOYSA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 550.65, ALogP 4.22, HBA 7, HBD 1, PSA 105.61, QED 0.39
Compound (SMILES): COc1cc(CN(C[C@@H]2CC[C@H](C(=O)O)C2)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIKey: MHGGANHEFSULJO-BKSPAHHJSA-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 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 550.65, ALogP 4.22, HBA 7, HBD 1, PSA 105.61, QED 0.39
Compound (SMILES): COc1cc(CN(C[C@H]2CC[C@@H](C(=O)O)C2)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIKey: MHGGANHEFSULJO-STWLZBDKSA-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 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 550.65, ALogP 4.22, HBA 7, HBD 1, PSA 105.61, QED 0.39
Compound (SMILES): COc1cc(CN(C[C@@H]2CC[C@H](C(=O)O)C2)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIKey: MHGGANHEFSULJO-OTPAQWSUSA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 550.65, ALogP 4.22, HBA 7, HBD 1, PSA 105.61, QED 0.39
Compound (SMILES): COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)C2)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIKey: MHGGANHEFSULJO-CZSZKKDXSA-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 550.65, ALogP 4.22, HBA 7, HBD 1, PSA 105.61, QED 0.39
Compound (SMILES): COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)C2)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIKey: MHGGANHEFSULJO-WATLYSKOSA-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 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 550.65, ALogP 4.22, HBA 7, HBD 1, PSA 105.61, QED 0.39
Compound (SMILES): CCOC(=O)[C@@H]1C[C@H]1CN(Cc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1)C(C)c1ccc2c(c1)CCO2
InChIKey: POJNHJSABWJBQE-DUXSLQFZSA-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 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 550.65, ALogP 3.92, HBA 8, HBD 0, PSA 94.61, QED 0.27
Compound (SMILES): COc1cc(CN(C[C@@H]2C[C@H]2C(=O)O)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIKey: PUCOVLPZXCAODS-AMHZRHSASA-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 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 522.6, ALogP 3.44, HBA 7, HBD 1, PSA 105.61, QED 0.42
Compound (SMILES): CCOC(=O)[C@H]1C[C@H]1CN(Cc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1)C(C)c1ccc2c(c1)CCO2
InChIKey: POJNHJSABWJBQE-PTOFZMKOSA-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 550.65, ALogP 3.92, HBA 8, HBD 0, PSA 94.61, QED 0.27
Compound (SMILES): COc1cc(CN(C[C@@H]2C[C@@H]2C(=O)O)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIKey: PUCOVLPZXCAODS-BFLQJQPQSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 522.6, ALogP 3.44, HBA 7, HBD 1, PSA 105.61, QED 0.42
Compound (SMILES): CCC(c1ccc(Cl)cc1)N(Cc1ccc(OCCN2C(=O)CN(C)C2=O)c(C)c1)C[C@@H]1[C@@H](C(=O)O)C1(C)C
InChIKey: ZAWUAUMAVCRUKX-WRNLUVMSSA-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 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 556.1, ALogP 5.23, HBA 5, HBD 1, PSA 90.39, QED 0.36
Compound (SMILES): CCC(c1ccc(Cl)cc1)N(Cc1ccc(OCCN2C(=O)CN(C)C2=O)c(OC)c1)C[C@H]1[C@H](C(=O)O)C1(C)C
InChIKey: GGVAFXIGVWBZDL-OKGSNBQPSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 572.1, ALogP 4.93, HBA 6, HBD 1, PSA 99.62, QED 0.34
Compound (SMILES): CCC(c1ccc(Cl)cc1)N(Cc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1)C[C@H]1[C@H](C(=O)O)C1(C)C
InChIKey: FQWTVSWJVIAHBO-JFIDQRFKSA-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 5.19, HBA 6, HBD 1, PSA 96.38, QED 0.34
Compound (SMILES): CCC(c1ccc(Cl)cc1)N(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)C[C@@H]1[C@@H](C(=O)O)C1(C)C
InChIKey: PLTQKURLRUOSJI-YOTUBDBVSA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 541.09, ALogP 5.49, HBA 5, HBD 1, PSA 87.15, QED 0.36
Compound (SMILES): COc1cc(CN(CC2(C(=O)O)CC2)C2CCc3cc(Cl)ccc32)ccc1OCCN1C(=O)CCC1=O
InChIKey: YYBPXTVSPGWNOX-UHFFFAOYSA-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 527.02, ALogP 4.23, HBA 6, HBD 1, PSA 96.38, QED 0.44
Compound (SMILES): COc1cc(CN(C(C)c2ccc3c(c2)CCO3)[C@H]2C[C@H](C(=O)O)C2)ccc1OCCn1c(=O)ccn(C)c1=O
InChIKey: CNKLSTUAWXDHQN-FJOXCSBYSA-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 549.62, ALogP 3, HBA 9, HBD 1, PSA 112.23, QED 0.39
Compound (SMILES): COc1cc(CN(C(C)c2ccc3c(c2)CCO3)[C@H]2C[C@@H](C(=O)O)C2)ccc1OCCn1c(=O)ccn(C)c1=O
InChIKey: CNKLSTUAWXDHQN-LLTGHQJGSA-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 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 549.62, ALogP 3, HBA 9, HBD 1, PSA 112.23, QED 0.39
Compound (SMILES): COc1cc(CN([C@H]2C[C@@H](C(=O)O)C2)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCn1c(=O)ccn(C)c1=O
InChIKey: CNKLSTUAWXDHQN-FOVJLYNBSA-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 549.62, ALogP 3, HBA 9, HBD 1, PSA 112.23, QED 0.39
Compound (SMILES): COc1cc(CN([C@H]2C[C@@H](C(=O)O)C2)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCn1c(=O)ccn(C)c1=O
InChIKey: CNKLSTUAWXDHQN-WDJPJFJCSA-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 549.62, ALogP 3, HBA 9, HBD 1, PSA 112.23, QED 0.39
Compound (SMILES): Cc1cc(CN(C(C)c2ccc(Cl)c(F)c2)[C@H]2C[C@@H](C(=O)O)C2)ccc1OCCN1C(=O)CCC1=O
InChIKey: CCJYNLJAVPJODD-PRJVBOEPSA-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 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 517, ALogP 4.74, HBA 5, HBD 1, PSA 87.15, QED 0.46
Compound (SMILES): COc1cc(CN(C2CC(C(=O)O)C2)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIKey: XFIKJNXKKOOTPJ-UHFFFAOYSA-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 522.6, ALogP 3.58, HBA 7, HBD 1, PSA 105.61, QED 0.45
Compound (SMILES): COc1cc(CN(C2CC(C(=O)O)C2)C2CCc3cc(Cl)ccc32)ccc1OCCN1C(=O)CCC1=O
InChIKey: JIOFTBSNSBRRPS-UHFFFAOYSA-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 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 527.02, ALogP 4.23, HBA 6, HBD 1, PSA 96.38, QED 0.46
Compound (SMILES): Cc1cc([C@@H](C)N(Cc2ccc(OCCN3C(=O)CCC3=O)c(C)c2)[C@H]2C[C@@H](C(=O)O)C2)ccc1Cl
InChIKey: OTBBNYAOGBKXHP-PTUXOGIPSA-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 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 513.03, ALogP 4.91, HBA 5, HBD 1, PSA 87.15, QED 0.45
Compound (SMILES): Cc1cc([C@H](C)N(Cc2ccc(OCCN3C(=O)CCC3=O)c(C)c2)[C@H]2C[C@H](C(=O)O)C2)ccc1Cl
InChIKey: OTBBNYAOGBKXHP-VJBMBRPKSA-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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 513.03, ALogP 4.91, HBA 5, HBD 1, PSA 87.15, QED 0.45
Compound (SMILES): Cc1cc([C@H](C)N(Cc2ccc(OCCN3C(=O)CCC3=O)c(C)c2)[C@H]2C[C@@H](C(=O)O)C2)ccc1Cl
InChIKey: OTBBNYAOGBKXHP-AJSBUHFISA-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 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 513.03, ALogP 4.91, HBA 5, HBD 1, PSA 87.15, QED 0.45
Compound (SMILES): Cc1cc(CN([C@H]2C[C@@H](C(=O)O)C2)[C@H](C)c2ccc(Cl)cc2)ccc1OCCN1C(=O)CCC1=O
InChIKey: DYIORFJIMPDACJ-AAIMPIBUSA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 499.01, ALogP 4.6, HBA 5, HBD 1, PSA 87.15, QED 0.48
Compound (SMILES): CC(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIKey: CVJWHHOKBAEXOU-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Homogeneous Time Resolved Fluorescence Assay: The assay below is used to test the modulatory activity of compounds against FLAP. Human and mouse FLAP-encoding DNA was amplified by polymerase chain reaction and cloned into pFastBacl (Invitrogen) with a NH2-terminal 6-His tag for expression in Spodoptera frugiperda (Sf-9) cells. FLAP-containing membranes were prepared as was a FITC-labeled FLAP modulator [5-[({[2-(2-{3-[3-(tert-Butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid]. The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 ug/well final for human) are incubated in the presence of the HTRF ligand, [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid].
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 307.33, ALogP 3.73, HBA 4, HBD 1, PSA 68.87, QED 0.75
Compound (SMILES): Nc1cnc(-c2ccc(-c3ccccc3OCC(F)(F)F)cc2F)cn1
InChIKey: AIINITHHVDCCCY-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Homogeneous Time Resolved Fluorescence Assay: The assay below is used to test the modulatory activity of compounds against FLAP. Human and mouse FLAP-encoding DNA was amplified by polymerase chain reaction and cloned into pFastBacl (Invitrogen) with a NH2-terminal 6-His tag for expression in Spodoptera frugiperda (Sf-9) cells. FLAP-containing membranes were prepared as was a FITC-labeled FLAP modulator [5-[({[2-(2-{3-[3-(tert-Butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid]. The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 ug/well final for human) are incubated in the presence of the HTRF ligand, [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid].
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 363.31, ALogP 4.47, HBA 4, HBD 1, PSA 61.03, QED 0.69
Compound (SMILES): Nc1cnc(-c2ccc(-c3ccccc3C(=O)O)cc2F)cn1
InChIKey: HXJODHVCDHQDRM-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Binding Assay: The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 μg/well final for human) are incubated in the presence of the HTRF ligand. [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid] (25 nM final), a terbium labeled anti-His tag antibody (0.5 ng/well final, from Cisbio) and compounds. The reaction is allowed to proceed for two hours after which the plate is read on an Envision plate reader in HTRF mode. Data are expressed as a HTRF ratio. For human FLAP binding assays, data are analyzed with 3DX Explorer software. A ratio is calculated with the relative light units at 520 nm over the relative light units at 495 nm. For analysis, data from multiple runs are averaged and each compound may be tested in 2 to 20 runs. Each run comprises two plates and each plate includes duplicates. Data from each plate is averaged and data are imported into 3DX. The data from multiple runs are aggregated as the average of duplicates of the calculated ratios in order to calculate Ki and IC50 values.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.3, ALogP 3.23, HBA 4, HBD 2, PSA 89.1, QED 0.78
Compound (SMILES): NC(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIKey: SMXXHSSUIXHSBH-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Binding Assay: The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 μg/well final for human) are incubated in the presence of the HTRF ligand. [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid] (25 nM final), a terbium labeled anti-His tag antibody (0.5 ng/well final, from Cisbio) and compounds. The reaction is allowed to proceed for two hours after which the plate is read on an Envision plate reader in HTRF mode. Data are expressed as a HTRF ratio. For human FLAP binding assays, data are analyzed with 3DX Explorer software. A ratio is calculated with the relative light units at 520 nm over the relative light units at 495 nm. For analysis, data from multiple runs are averaged and each compound may be tested in 2 to 20 runs. Each run comprises two plates and each plate includes duplicates. Data from each plate is averaged and data are imported into 3DX. The data from multiple runs are aggregated as the average of duplicates of the calculated ratios in order to calculate Ki and IC50 values.
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 308.32, ALogP 2.63, HBA 4, HBD 2, PSA 94.89, QED 0.78
Compound (SMILES): CC(C)Oc1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIKey: WSBPRMYAKRKMBT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Homogeneous Time Resolved Fluorescence Assay: The assay below is used to test the modulatory activity of compounds against FLAP. Human and mouse FLAP-encoding DNA was amplified by polymerase chain reaction and cloned into pFastBacl (Invitrogen) with a NH2-terminal 6-His tag for expression in Spodoptera frugiperda (Sf-9) cells. FLAP-containing membranes were prepared as was a FITC-labeled FLAP modulator [5-[({[2-(2-{3-[3-(tert-Butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid]. The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 ug/well final for human) are incubated in the presence of the HTRF ligand, [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid].
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 323.37, ALogP 4.32, HBA 4, HBD 1, PSA 61.03, QED 0.78
Compound (SMILES): Nc1cnc(-c2ccc(-c3cccnc3OCC3CC3)cc2F)cn1
InChIKey: GAPDWZOYCUXFMB-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Binding Assay: The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 μg/well final for human) are incubated in the presence of the HTRF ligand. [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid] (25 nM final), a terbium labeled anti-His tag antibody (0.5 ng/well final, from Cisbio) and compounds. The reaction is allowed to proceed for two hours after which the plate is read on an Envision plate reader in HTRF mode. Data are expressed as a HTRF ratio. For human FLAP binding assays, data are analyzed with 3DX Explorer software. A ratio is calculated with the relative light units at 520 nm over the relative light units at 495 nm. For analysis, data from multiple runs are averaged and each compound may be tested in 2 to 20 runs. Each run comprises two plates and each plate includes duplicates. Data from each plate is averaged and data are imported into 3DX. The data from multiple runs are aggregated as the average of duplicates of the calculated ratios in order to calculate Ki and IC50 values.
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 336.37, ALogP 3.72, HBA 5, HBD 1, PSA 73.92, QED 0.77
Compound (SMILES): CS(=O)(=O)c1cc(F)ccc1-c1ccc(-c2cnc3[nH]ccc3n2)c(F)c1
InChIKey: PLFNOZFGFWWMKR-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Binding Assay: The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 μg/well final for human) are incubated in the presence of the HTRF ligand. [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid] (25 nM final), a terbium labeled anti-His tag antibody (0.5 ng/well final, from Cisbio) and compounds. The reaction is allowed to proceed for two hours after which the plate is read on an Envision plate reader in HTRF mode. Data are expressed as a HTRF ratio. For human FLAP binding assays, data are analyzed with 3DX Explorer software. A ratio is calculated with the relative light units at 520 nm over the relative light units at 495 nm. For analysis, data from multiple runs are averaged and each compound may be tested in 2 to 20 runs. Each run comprises two plates and each plate includes duplicates. Data from each plate is averaged and data are imported into 3DX. The data from multiple runs are aggregated as the average of duplicates of the calculated ratios in order to calculate Ki and IC50 values.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.39, ALogP 3.97, HBA 4, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): CN(c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1)S(C)(=O)=O
InChIKey: GNQNJLHHXMIEQQ-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Binding Assay: The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 μg/well final for human) are incubated in the presence of the HTRF ligand. [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid] (25 nM final), a terbium labeled anti-His tag antibody (0.5 ng/well final, from Cisbio) and compounds. The reaction is allowed to proceed for two hours after which the plate is read on an Envision plate reader in HTRF mode. Data are expressed as a HTRF ratio. For human FLAP binding assays, data are analyzed with 3DX Explorer software. A ratio is calculated with the relative light units at 520 nm over the relative light units at 495 nm. For analysis, data from multiple runs are averaged and each compound may be tested in 2 to 20 runs. Each run comprises two plates and each plate includes duplicates. Data from each plate is averaged and data are imported into 3DX. The data from multiple runs are aggregated as the average of duplicates of the calculated ratios in order to calculate Ki and IC50 values.
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 372.43, ALogP 2.93, HBA 5, HBD 1, PSA 89.18, QED 0.76
Compound (SMILES): CCS(=O)(=O)Nc1ccccc1-c1ccc(-c2cnc3[nH]ccc3n2)c(F)c1
InChIKey: FYKCQUKGGSQHFV-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Homogeneous Time Resolved Fluorescence Assay: The assay below is used to test the modulatory activity of compounds against FLAP. Human and mouse FLAP-encoding DNA was amplified by polymerase chain reaction and cloned into pFastBacl (Invitrogen) with a NH2-terminal 6-His tag for expression in Spodoptera frugiperda (Sf-9) cells. FLAP-containing membranes were prepared as was a FITC-labeled FLAP modulator [5-[({[2-(2-{3-[3-(tert-Butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid]. The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 ug/well final for human) are incubated in the presence of the HTRF ligand, [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid].
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 396.45, ALogP 4.19, HBA 4, HBD 2, PSA 87.74, QED 0.53