lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ccc2c(c1)CC(NC(=O)c1cccc3c1CCCC3)(C(=O)O)C2
InChIKey: QVQHKJQFIIQHDQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.43, ALogP 2.02, HBA 3, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): O=C(O)c1ccc2c(c1)CC(NC(=O)c1cccc3c1CCCC3)(C(=O)O)C2
InChIKey: FIPXNIPYVQISBZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.41, ALogP 2.62, HBA 3, HBD 3, PSA 103.7, QED 0.76
Compound (SMILES): Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccc(C#N)cc3C2)c1OC(C)C
InChIKey: SCTROFAFVZDPGV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 378.43, ALogP 3.01, HBA 4, HBD 2, PSA 99.42, QED 0.83
Compound (SMILES): Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccc(C(N)=O)cc3C2)c1OC(C)C
InChIKey: FNJVCJZJYDGWOH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.44, ALogP 2.23, HBA 4, HBD 3, PSA 118.72, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccc(C(=O)O)cc3C2)c1OC(C)C
InChIKey: NHTKSQOXJVOMKE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.43, ALogP 2.83, HBA 4, HBD 3, PSA 112.93, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccc(C#N)cc3C2)c1OC1CCC1
InChIKey: LFBYBZUQHTWBLI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 10150 nM (pChEMBL 4.989999771118164)
Descriptors: MW 390.44, ALogP 3.15, HBA 4, HBD 2, PSA 99.42, QED 0.82
Compound (SMILES): Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccc(C(N)=O)cc3C2)c1OC1CCC1
InChIKey: WZBBCVTWYBQFCM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.45, ALogP 2.38, HBA 4, HBD 3, PSA 118.72, QED 0.68
Compound (SMILES): Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccc(C(=O)O)cc3C2)c1OC1CCC1
InChIKey: CIWMJTYZCKJKOS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.44, ALogP 2.98, HBA 4, HBD 3, PSA 112.93, QED 0.68
Compound (SMILES): Cc1cccc(C(=O)N(C)C2(C(=O)O)Cc3ccccc3C2)c1OC(C)C
InChIKey: AKRIXYOVYPURCR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.45, ALogP 3.48, HBA 3, HBD 1, PSA 66.84, QED 0.88
Compound (SMILES): CCCC#Cc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1
InChIKey: NDMFRTDXIQLEPH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 361.44, ALogP 3.5, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CCC/C=C\c1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1
InChIKey: MXEZMFDQDAPMOI-XGICHPGQSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 363.46, ALogP 4.16, HBA 2, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): CCCCCc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1
InChIKey: XTSVCKSIAZUPIW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 365.47, ALogP 4.08, HBA 2, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): CC/C=C(/CC)c1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1
InChIKey: HYDZAARUIWGUGM-MFOYZWKCSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 15250 nM (pChEMBL 4.820000171661377)
Descriptors: MW 377.48, ALogP 4.55, HBA 2, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): CCCC(CC)c1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1
InChIKey: RXQPOEOJKHCXBJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 379.5, ALogP 4.64, HBA 2, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)c1C1=CCCC1
InChIKey: JMXZJWLQQXRYCF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 361.44, ALogP 3.91, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)c1C1CCCC1
InChIKey: DOPQJZLIDGRTTR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 363.46, ALogP 4, HBA 2, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): CC(C)=Cc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1
InChIKey: FQSVUDYSMORLMZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 349.43, ALogP 3.77, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)c1CC(C)C
InChIKey: CVZZXXPJPJIHNE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 351.45, ALogP 3.55, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)c1/C=C/C1CC1
InChIKey: MCKNHMQFPZQZNR-VAWYXSNFSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 361.44, ALogP 3.77, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)c1CCC1CC1
InChIKey: LIZLWUTUDPLXHS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 363.46, ALogP 3.69, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)c1C1=CCCCC1
InChIKey: QQQZWHUERYOCHQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 375.47, ALogP 4.3, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): C/C=C/c1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1
InChIKey: YTFNGIWSLSXQTE-XVNBXDOJSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 335.4, ALogP 3.38, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): CCCc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1
InChIKey: PFESIXUWYFDMJH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 337.42, ALogP 3.3, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): CCC/C=C/c1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1
InChIKey: MXEZMFDQDAPMOI-LFYBBSHMSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 363.46, ALogP 4.16, HBA 2, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): CC(C)=Cc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1
InChIKey: MCAZANBPBDWLKT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 367.42, ALogP 3.91, HBA 2, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccc(F)cc3C2)c1CC(C)C
InChIKey: MSOVLVYBZYSIEE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 369.44, ALogP 3.68, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccc(F)cc3C2)c1C1=CCCC1
InChIKey: SSCNSRFCMRTGIA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 379.43, ALogP 4.05, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): C/C=C/c1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1
InChIKey: RCKNFKFXUYXQGD-HWKANZROSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.39, ALogP 3.52, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): CCCc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1
InChIKey: JGXLGRFTGRPCTJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 355.41, ALogP 3.44, HBA 2, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): CC(C)=Cc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2cc(F)c(F)cc2C1
InChIKey: ZBYASHDLGZULQD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 385.41, ALogP 4.05, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): Cc1cccc(C(=O)NC2(C(=O)O)Cc3cc(F)c(F)cc3C2)c1CC(C)C
InChIKey: SSNLQKKZPHUPJN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 387.43, ALogP 3.82, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CCCc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2cc(F)c(F)cc2C1
InChIKey: HCLWVZVGWADYDV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 373.4, ALogP 3.58, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): Cc1cccc(C(=O)N[C@]2(C(=O)O)Cc3ccc(F)cc3C2)c1CC(C)C
InChIKey: MSOVLVYBZYSIEE-JOCHJYFZSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 369.44, ALogP 3.68, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): Cc1cccc(C(=O)N[C@@]2(C(=O)O)Cc3ccc(F)cc3C2)c1CC(C)C
InChIKey: MSOVLVYBZYSIEE-QFIPXVFZSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 369.44, ALogP 3.68, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CC(C)=Cc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccc(F)c(F)c2C1
InChIKey: BMBSLTRHUKLFAS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 385.41, ALogP 4.05, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): CC(C)=Cc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2c(F)ccc(F)c2C1
InChIKey: HPZLAWPJQMDYKV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 385.41, ALogP 4.05, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): CC(C)=Cc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccc(Cl)cc2C1
InChIKey: KVHVXSLWWFDHJQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 383.88, ALogP 4.42, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CC(C)=Cc1c(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cccc1C(F)(F)F
InChIKey: DYXHQOILPANHKB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 403.4, ALogP 4.48, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): O=C(O)C1(NS(=O)(=O)Cc2ccc(F)cc2)Cc2ccc(-c3ccc(Cl)cc3)cc2C1
InChIKey: JOYFIWFOTDHWJM-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity against human lung GPR34 expressed in CHO cells co-expressing Galpha116 assessed as inhibition of lysophosphatidyl serine-induced increase in intracellular calcium level pre-incubated before lysophosphatidyl serine addition and measured after 180 secs by Fluo 3-AM dye based fluorescent assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 459.93, ALogP 4.19, HBA 3, HBD 2, PSA 83.47, QED 0.58
Compound (SMILES): O=C(Cc1ccc(OCc2ccc(F)cc2)cc1)NC1(C(=O)O)Cc2ccc(-c3ccc(Cl)cc3)cc2C1
InChIKey: QQMQVXITOSHINV-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity against human lung GPR34 expressed in CHO cells co-expressing Galpha116 assessed as inhibition of lysophosphatidyl serine-induced increase in intracellular calcium level pre-incubated before lysophosphatidyl serine addition and measured after 180 secs by Fluo 3-AM dye based fluorescent assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 530, ALogP 6.01, HBA 3, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): O=C(Cc1ccc(OCc2ccsc2)cc1)NC1(C(=O)O)Cc2ccc(-c3ccc(Cl)cc3)cc2C1
InChIKey: YZBHAGQOPQAVNB-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity against human lung GPR34 expressed in CHO cells co-expressing Galpha116 assessed as inhibition of lysophosphatidyl serine-induced increase in intracellular calcium level pre-incubated before lysophosphatidyl serine addition and measured after 180 secs by Fluo 3-AM dye based fluorescent assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 518.03, ALogP 5.93, HBA 4, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): O=C(Cc1ccc(OC2Cc3ccccc3C2)cc1)NC1(C(=O)O)Cc2ccc(-c3ccc(Cl)cc3)cc2C1
InChIKey: IZBSGCMWLHCMTH-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity against human lung GPR34 expressed in CHO cells co-expressing Galpha116 assessed as inhibition of lysophosphatidyl serine-induced increase in intracellular calcium level pre-incubated before lysophosphatidyl serine addition and measured after 180 secs by Fluo 3-AM dye based fluorescent assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 538.04, ALogP 5.83, HBA 3, HBD 2, PSA 75.63, QED 0.31
Compound (SMILES): O=C(Cc1ccc(Oc2nc3ccccc3s2)cc1)NC1(C(=O)O)Cc2ccc(-c3ccc(Cl)cc3)cc2C1
InChIKey: GIAKLBQGJQRBJJ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity against human lung GPR34 expressed in CHO cells co-expressing Galpha116 assessed as inhibition of lysophosphatidyl serine-induced increase in intracellular calcium level pre-incubated before lysophosphatidyl serine addition and measured after 180 secs by Fluo 3-AM dye based fluorescent assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 555.06, ALogP 6.69, HBA 5, HBD 2, PSA 88.52, QED 0.23
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)NC1(C(=O)O)Cc2ccc(-c3ccc(Cl)cc3)cc2C1
InChIKey: JRPNXMGTTZYZLJ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity against human lung GPR34 expressed in CHO cells co-expressing Galpha116 assessed as inhibition of lysophosphatidyl serine-induced increase in intracellular calcium level pre-incubated before lysophosphatidyl serine addition and measured after 180 secs by Fluo 3-AM dye based fluorescent assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 512.01, ALogP 5.87, HBA 3, HBD 2, PSA 75.63, QED 0.31
Compound (SMILES): Cc1c(C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)oc2cc(-c3ccc(Cl)cc3)ccc12
InChIKey: ULUVAGMIDCDIJH-NDEPHWFRSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity against human lung GPR34 expressed in CHO cells co-expressing Galpha116 assessed as inhibition of lysophosphatidyl serine-induced increase in intracellular calcium level pre-incubated before lysophosphatidyl serine addition and measured after 180 secs by Fluo 3-AM dye based fluorescent assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 540.02, ALogP 7.07, HBA 4, HBD 2, PSA 88.77, QED 0.21
Compound (SMILES): Cc1c(C(=O)N[C@@H](Cc2ccc(OCc3ccsc3)cc2)C(=O)O)oc2cc(-c3ccc(Cl)cc3)ccc12
InChIKey: UHFXHAMVFWEJNB-SANMLTNESA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity against human lung GPR34 expressed in CHO cells co-expressing Galpha116 assessed as inhibition of lysophosphatidyl serine-induced increase in intracellular calcium level pre-incubated before lysophosphatidyl serine addition and measured after 180 secs by Fluo 3-AM dye based fluorescent assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 546.04, ALogP 7.13, HBA 5, HBD 2, PSA 88.77, QED 0.21
Compound (SMILES): COc1cc(OCc2cccc(-c3cnc(OC)cc3C)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: CGRKBQDIYCYQDR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 528.59, ALogP 6.18, HBA 10, HBD 0, PSA 93.14, QED 0.23
Compound (SMILES): COc1cc(OCc2cccc(-c3cccnc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: LSSCOOAQRUYKCN-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 484.54, ALogP 5.86, HBA 9, HBD 0, PSA 83.91, QED 0.28
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: TVHJVMJPGCWUDY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 551.55, ALogP 7.49, HBA 8, HBD 0, PSA 71.02, QED 0.2
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc(F)cc3F)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: HMHHALLJCDOKAX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 519.53, ALogP 6.75, HBA 8, HBD 0, PSA 71.02, QED 0.23
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc4c(c3)OCO4)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: LVCJHIUPGAKASO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 527.56, ALogP 6.2, HBA 10, HBD 0, PSA 89.48, QED 0.24
Compound (SMILES): COc1cc(OCc2cccc(-c3cnc(OC)nc3OC)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: RZKOELVQDLUGAE-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 545.58, ALogP 5.27, HBA 12, HBD 0, PSA 115.26, QED 0.24
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc4nsnc4c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: IDCGZVHQZOVVLI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 8.54 nM (pChEMBL 8.069999694824219)
Descriptors: MW 541.61, ALogP 6.47, HBA 11, HBD 0, PSA 96.8, QED 0.23
Compound (SMILES): COc1cc(OCc2cccc(-c3cnc4ccccn34)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: YTBMSCFYCBUZJQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 7.34 nM (pChEMBL 8.130000114440918)
Descriptors: MW 523.57, ALogP 6.11, HBA 10, HBD 0, PSA 88.32, QED 0.25
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc4nncn4c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: GJOIDFGFLSCVRH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 23.56 nM (pChEMBL 7.630000114440918)
Descriptors: MW 524.56, ALogP 5.51, HBA 11, HBD 0, PSA 101.21, QED 0.27
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc4nccn4c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: YHASTZKIWUZWDO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 628.8 nM (pChEMBL 6.199999809265137)
Descriptors: MW 523.57, ALogP 6.11, HBA 10, HBD 0, PSA 88.32, QED 0.25
Compound (SMILES): COc1cc(OCc2cccc(-c3cccc(OC)n3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: QZWAZRLTDGONGX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 514.56, ALogP 5.87, HBA 10, HBD 0, PSA 93.14, QED 0.25
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc(C)cn3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: GVRULQQWPMSHQH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 498.56, ALogP 6.17, HBA 9, HBD 0, PSA 83.91, QED 0.26
Compound (SMILES): COc1cc(OCc2cccc(-c3cccnc3C#N)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: VEYNGJJQBIEPNE-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 970.3 nM (pChEMBL 6.010000228881836)
Descriptors: MW 509.55, ALogP 5.73, HBA 10, HBD 0, PSA 107.7, QED 0.27
Compound (SMILES): COc1cc(OCc2cccc(-c3ccnc(C)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: JUAILNJHABSDCL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 4.29 nM (pChEMBL 8.369999885559082)
Descriptors: MW 498.56, ALogP 6.17, HBA 9, HBD 0, PSA 83.91, QED 0.26
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc([N+](=O)[O-])nc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: VNOAMEZLBNKPPP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 529.53, ALogP 5.77, HBA 11, HBD 0, PSA 127.05, QED 0.18
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc(C#N)cc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: LZKMIVXPFPBCFC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 93.41 nM (pChEMBL 7.03000020980835)
Descriptors: MW 508.56, ALogP 6.34, HBA 9, HBD 0, PSA 94.81, QED 0.25
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc(C#N)c(F)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: UWNZCZNHUPLBBY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 124.6 nM (pChEMBL 6.900000095367432)
Descriptors: MW 526.55, ALogP 6.48, HBA 9, HBD 0, PSA 94.81, QED 0.24
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: GMPWJHCKUFHLJE-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 541.59, ALogP 6.24, HBA 10, HBD 0, PSA 89.48, QED 0.23
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc(F)c(C)n3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: OXIIAVYOUMJDNB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 516.55, ALogP 6.31, HBA 9, HBD 0, PSA 83.91, QED 0.25
Compound (SMILES): COc1cc(OCc2cccc(-c3ncc(F)cc3F)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: PSGCBSLHODGAOE-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 520.52, ALogP 6.14, HBA 9, HBD 0, PSA 83.91, QED 0.25
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc(OC)nc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: VEKDQFOTMCZYQX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 514.56, ALogP 5.87, HBA 10, HBD 0, PSA 93.14, QED 0.25
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc(C#N)cn3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: PVJZKEUQRHKANL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 509.55, ALogP 5.73, HBA 10, HBD 0, PSA 107.7, QED 0.27
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc(Cl)cn3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: KNSHPNNZSOOGSR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 518.98, ALogP 6.52, HBA 9, HBD 0, PSA 83.91, QED 0.24
Compound (SMILES): CCCOc1ncc(-c2cccc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)c2)cn1
InChIKey: ILRRVZOBOVGDDX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 543.61, ALogP 6.05, HBA 11, HBD 0, PSA 106.03, QED 0.2
Compound (SMILES): COc1cc(OCc2cccc(-c3cnc(F)c(C)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: PAGSICJZLWTLMM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 516.55, ALogP 6.31, HBA 9, HBD 0, PSA 83.91, QED 0.23
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc(C)nc3F)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: YYSYSDWTFGZEPC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 516.55, ALogP 6.31, HBA 9, HBD 0, PSA 83.91, QED 0.23
Compound (SMILES): COc1ccc(-c2cccc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)c2)nc1
InChIKey: PIRVYNOHTBFSEF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 514.56, ALogP 5.87, HBA 10, HBD 0, PSA 93.14, QED 0.25
Compound (SMILES): COc1cc(OCc2cccc(-c3coc(C(N)=O)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: VPRFLNCOHDWXQM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 8.68 nM (pChEMBL 8.0600004196167)
Descriptors: MW 516.54, ALogP 5.16, HBA 10, HBD 1, PSA 127.25, QED 0.29
Compound (SMILES): COc1cc(OCc2cccc(-c3cnc(C#N)cn3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: JLMPUWMZEBHURT-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 510.54, ALogP 5.13, HBA 11, HBD 0, PSA 120.59, QED 0.29
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc(C(F)(F)F)cn3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MJMHMSNJHCAZMI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 552.53, ALogP 6.88, HBA 9, HBD 0, PSA 83.91, QED 0.21
Compound (SMILES): COc1cc(OCc2cccc(-c3ncccc3F)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: AQUGZXIOZLMLOW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 502.53, ALogP 6, HBA 9, HBD 0, PSA 83.91, QED 0.26
Compound (SMILES): COc1cc(OCc2cccc(-c3cccnc3F)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: HAKVBJBCQIYFGM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 502.53, ALogP 6, HBA 9, HBD 0, PSA 83.91, QED 0.25
Compound (SMILES): COc1cc(OCc2cccc(-c3ncccc3C#N)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: AFMMZHFDBNHHLC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 509.55, ALogP 5.73, HBA 10, HBD 0, PSA 107.7, QED 0.27
Compound (SMILES): COc1cc(OCc2cccc(-c3cnc(OC)nc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: HCSXISDLOQNVNM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 515.55, ALogP 5.27, HBA 11, HBD 0, PSA 106.03, QED 0.27
Compound (SMILES): COc1cc(OCc2cccc(-c3cnsc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: FFXFDFRJDPWERF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 490.57, ALogP 5.92, HBA 10, HBD 0, PSA 83.91, QED 0.27
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc(N(C)C)nc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: XZGFIBNUJIXDKZ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.61, ALogP 5.93, HBA 10, HBD 0, PSA 87.15, QED 0.24
Compound (SMILES): COc1cc(OCc2cccc(-c3ncc(Cl)cc3F)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: OTMGOJUQYJIBEN-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 536.97, ALogP 6.65, HBA 9, HBD 0, PSA 83.91, QED 0.23
Compound (SMILES): COc1cc(OCc2cccc(-c3ncc(Cl)cc3C)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: VETXLWGYBKLALT-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 533.01, ALogP 6.82, HBA 9, HBD 0, PSA 83.91, QED 0.22
Compound (SMILES): COc1cc(OCc2cccc(-c3cnc(OC)cn3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: IDEORNGCCVYCFX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 515.55, ALogP 5.27, HBA 11, HBD 0, PSA 106.03, QED 0.27
Compound (SMILES): COc1cc(OCc2cccc(-c3ncc(Cl)cc3Cl)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: YCXACCQWJBROJZ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 553.43, ALogP 7.17, HBA 9, HBD 0, PSA 83.91, QED 0.21
Compound (SMILES): COc1cc(OCc2cccc(-c3ccnc(F)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: CLUDOQDHEDEPKV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 502.53, ALogP 6, HBA 9, HBD 0, PSA 83.91, QED 0.25
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc(Cl)nc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: DPJKUHSMDUAPGF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 518.98, ALogP 6.52, HBA 9, HBD 0, PSA 83.91, QED 0.22
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc(C(=O)N4CCOCC4)nc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: UZFZNUBGODRMRQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 597.65, ALogP 5.33, HBA 11, HBD 0, PSA 113.45, QED 0.23