lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNCc2cccnc2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: FYSCWOLTNABFOF-POYSAHEBSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 459.63, ALogP 5.65, HBA 4, HBD 2, PSA 63.25, QED 0.35
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNCC2CCOC2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: QPPNSUWKWCZKTE-BSXAAJHZSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 452.64, ALogP 5.09, HBA 4, HBD 2, PSA 59.59, QED 0.44
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNCC2(N)CCCC2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: VCAZPNCMYSZEIR-NKHIZBSDSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 465.68, ALogP 5.32, HBA 4, HBD 3, PSA 76.38, QED 0.37
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNC[C@@H]2CCCN2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: WEBIRRANEBIRAR-PUPGMUPLSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 451.66, ALogP 4.8, HBA 4, HBD 3, PSA 62.39, QED 0.41
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNC[C@H](C)N)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: GTTKLEBZPYVCSG-MEARGBSUSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 425.62, ALogP 4.4, HBA 4, HBD 3, PSA 76.38, QED 0.44
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNC[C@H]2CCCN2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: WEBIRRANEBIRAR-XKNRROPWSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 451.66, ALogP 4.8, HBA 4, HBD 3, PSA 62.39, QED 0.41
Compound (SMILES): Cc1ccc(-n2ncc3c(-c4ccc(C)cn4)cc(C(=O)NCc4cnc(C)cn4)cc32)cc1
InChIKey: IKPGHRSYEVJPTH-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 448.53, ALogP 4.73, HBA 6, HBD 1, PSA 85.59, QED 0.42
Compound (SMILES): Cc1ccc(-n2ncc3c(-c4ccc(C)cn4)cc(C(=O)N[C@@H](C)CO)cc32)cc1
InChIKey: MHJPMFHNGKTJHR-KRWDZBQOSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 400.48, ALogP 3.81, HBA 5, HBD 2, PSA 80.04, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2cnn3-c2ccccc2C)nc1
InChIKey: BDSXWEQKLZRWIH-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 448.53, ALogP 4.73, HBA 6, HBD 1, PSA 85.59, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc3c2cnn3-c2ccccc2C)nc1
InChIKey: MNDBFJPWTMCRLX-KRWDZBQOSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 400.48, ALogP 3.81, HBA 5, HBD 2, PSA 80.04, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc3c2cnn3-c2ccccc2C(C)C)nc1
InChIKey: TYZFKVQYKKYAAW-SFHVURJKSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 428.54, ALogP 4.63, HBA 5, HBD 2, PSA 80.04, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2ccn3CC(C)C)nc1
InChIKey: IDKMCRWDGBFRJO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 413.53, ALogP 4.7, HBA 5, HBD 1, PSA 72.7, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc3c2cnn3CC(C)C)nc1
InChIKey: OWDAITQPPDDSMW-HNNXBMFYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 366.47, ALogP 3.17, HBA 5, HBD 2, PSA 80.04, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2ccn3-c2ccccc2)nc1
InChIKey: JEFRBKGYXHTEFD-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 433.52, ALogP 5.03, HBA 5, HBD 1, PSA 72.7, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc3c2ccn3-c2ccccc2)nc1
InChIKey: RXHQKJTUSYLGFC-KRWDZBQOSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 385.47, ALogP 4.11, HBA 4, HBD 2, PSA 67.15, QED 0.54
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nn3)cc3c2ccn3C(C)C)nc1
InChIKey: BBLMJFGGRMTWML-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 399.5, ALogP 4.62, HBA 5, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): CCCC(C)COc1ccc([C@H](CO)NC(=O)[C@@H](CC)c2ccccc2)cc1
InChIKey: RRSQDEVNSYGSND-BFLQJQPQSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA-tagged-GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins by TR-FRET assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 383.53, ALogP 4.85, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): CCCC(C)COc1ccc([C@H](CO)NC(=O)[C@@H](CO)c2ccccc2)cc1
InChIKey: VSLVWNLPPYDMFC-VNQANMTISA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 385.5, ALogP 3.43, HBA 4, HBD 3, PSA 78.79, QED 0.55
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNCC2CC2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: OMFQRVFJZWGTDS-ZVTMKPAUSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 422.61, ALogP 5.46, HBA 3, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNC(=O)[C@@H](N)CC2CC2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: ZIEIEBQYJDNZHT-JEPSGURFSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 479.67, ALogP 4.71, HBA 4, HBD 3, PSA 93.45, QED 0.37
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNC(=O)[C@@H](C)N)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: QCKPKLARKJPDIF-HDDFQFQDSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 439.6, ALogP 3.93, HBA 4, HBD 3, PSA 93.45, QED 0.47
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNC(=O)[C@H](N)C2CC2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: FCXPXNRKKALRMV-HHNQMVHBSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 465.64, ALogP 4.32, HBA 4, HBD 3, PSA 93.45, QED 0.41
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNC(=O)[C@H](N)CCC)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: NGBWIDCSLVVVRR-GIQRMZBGSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 467.65, ALogP 4.71, HBA 4, HBD 3, PSA 93.45, QED 0.38
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNC(=O)[C@@H](N)[C@@H](C)OC)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: NWOIFYVRFMLJTI-QEJKHIPKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 483.65, ALogP 3.94, HBA 5, HBD 3, PSA 102.68, QED 0.38
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNC(=O)[C@H](N)[C@@H](C)CC)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: KQUKOBIYBROAEB-LDEXFZRKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 481.68, ALogP 4.95, HBA 4, HBD 3, PSA 93.45, QED 0.36
Compound (SMILES): CCCC(C)COc1ccc([C@H](CNC(=O)[C@H](N)Cc2cscn2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: DXFFMIVIHBIATK-BHASUOPCSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 522.72, ALogP 4.61, HBA 6, HBD 3, PSA 106.34, QED 0.29
Compound (SMILES): CCCC(C)COc1ccc(C(CN2CCN(C)CC2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: WTGULUMCDDORRO-CPXZFZLSSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 451.66, ALogP 4.71, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): Cc1nnc(-c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccccn3)cc2)o1
InChIKey: HKUJRYUUZIBDTD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.9, ALogP 4.13, HBA 7, HBD 1, PSA 115.05, QED 0.44
Compound (SMILES): Cc1nnc(-c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3cccnc3)cc2)o1
InChIKey: YGPJMTGAELUFTQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.9, ALogP 4.13, HBA 7, HBD 1, PSA 115.05, QED 0.44
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(C)nc2)cc1
InChIKey: HKMPLSIYHIFSIE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.9, ALogP 4.28, HBA 5, HBD 1, PSA 93.2, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2C(=O)c2cc[n+]([O-])cc2)cc1
InChIKey: PVKHEMVPVVXABS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 543.67, ALogP 3.43, HBA 6, HBD 1, PSA 127.56, QED 0.28
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2nccs2)cc1
InChIKey: QGSQXFLGSAWLPC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.95, ALogP 4.89, HBA 6, HBD 1, PSA 89.02, QED 0.42
Compound (SMILES): O=C(c1cccnc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2ncco2)cc1
InChIKey: OLLLBFLZPMAKMH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.88, ALogP 4.42, HBA 6, HBD 1, PSA 102.16, QED 0.45
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(N2CCN(CC(F)(F)F)CC2)cc1
InChIKey: IOSUAWDFYFIXQF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 538.98, ALogP 4.45, HBA 6, HBD 1, PSA 82.61, QED 0.45
Compound (SMILES): CC(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccncc3)cc2)CC1
InChIKey: HTUHBIWBZUBZRB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 498.99, ALogP 3.44, HBA 6, HBD 1, PSA 99.68, QED 0.52
Compound (SMILES): C[C@H]1OC(C)(N2CCN(c3ccc(S(=O)(=O)Nc4ccc(Cl)cc4C(=O)c4ccncc4)cc3)CC2)O[C@@H]1C
InChIKey: JAIIDNMTTHBYDA-WOJBJXKFSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 571.1, ALogP 4.39, HBA 8, HBD 1, PSA 101.07, QED 0.42
Compound (SMILES): Cn1nnnc1-c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIKey: KKDZSYZHRRDKDZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.9, ALogP 2.96, HBA 8, HBD 1, PSA 119.73, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(-c3nnc(C)o3)cc2)cn1
InChIKey: YXORAJUDVUOFMW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.92, ALogP 4.43, HBA 7, HBD 1, PSA 115.05, QED 0.42
Compound (SMILES): Cn1nc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21
InChIKey: QMLWZWKIFPTVFQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.01, ALogP 5.56, HBA 5, HBD 1, PSA 81.06, QED 0.38
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIKey: MOOBGYSBQNTSFE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.01, ALogP 3, HBA 7, HBD 1, PSA 113.51, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(-c3cnc(C)o3)cc2)cn1
InChIKey: LYYVPJYKSNLVDH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.93, ALogP 5.04, HBA 6, HBD 1, PSA 102.16, QED 0.4
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2cccnc2F)cc1
InChIKey: QCQXCACBQWRAHI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.91, ALogP 4.97, HBA 5, HBD 1, PSA 89.02, QED 0.32
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2cncnc2)cc1
InChIKey: DDLGMNHNYBYZNA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 450.91, ALogP 4.22, HBA 6, HBD 1, PSA 101.91, QED 0.44
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(N2CCNCC2)cc1
InChIKey: XHQITZKPHBTDQM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.96, ALogP 3.18, HBA 6, HBD 2, PSA 91.4, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)n1cccc1-c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIKey: SAOHOXWCOCZCPH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 538.03, ALogP 6.02, HBA 7, HBD 1, PSA 107.36, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccncc3)cc2)cc2ccccc21
InChIKey: UTPDYJUBTDFAOK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 588.09, ALogP 7.17, HBA 7, HBD 1, PSA 107.36, QED 0.21
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2cc3ccccc3[nH]2)cc1
InChIKey: SHXYXXFAKIAEMR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.97, ALogP 5.92, HBA 4, HBD 2, PSA 91.92, QED 0.29
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2ccc[nH]2)cc1
InChIKey: SOWVRCFNBHHROL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.91, ALogP 4.76, HBA 4, HBD 2, PSA 91.92, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)N2CCCC(Cc3ccccc3)C2)cc1
InChIKey: UYZRPGALSJWDEL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 499.03, ALogP 5.24, HBA 4, HBD 1, PSA 75.71, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)N2CCCCC2)cc1
InChIKey: MFMAQSKUXRMEJS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.91, ALogP 3.78, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): CCOC(=O)CNC(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(OC)cc1
InChIKey: GDBAPOVJQZHXGY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.88, ALogP 2.44, HBA 6, HBD 2, PSA 110.8, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)N2CCNCC2)cc1
InChIKey: GFBJKVLEIFULKS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.9, ALogP 2.19, HBA 5, HBD 2, PSA 87.74, QED 0.79
Compound (SMILES): C#Cc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1O
InChIKey: PAWGQOGEMNSJDJ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 284.32, ALogP 2.24, HBA 6, HBD 3, PSA 107.28, QED 0.75
Compound (SMILES): C#Cc1cc(Oc2cnc(NCCO)nc2N)c(C(C)C)cc1OC
InChIKey: OLSSCUJJAVUSNC-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 342.4, ALogP 2.37, HBA 7, HBD 3, PSA 102.52, QED 0.66
Compound (SMILES): C#Cc1cc(Oc2cnc(NC(C)CO)nc2N)c(C(C)C)cc1OC
InChIKey: MUCMDRXYZHIUDI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 356.43, ALogP 2.76, HBA 7, HBD 3, PSA 102.52, QED 0.66
Compound (SMILES): C#Cc1cc(Oc2cnc(NCC(C)O)nc2N)c(C(C)C)cc1OC
InChIKey: SMYXTUJAKCICFP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 356.43, ALogP 2.76, HBA 7, HBD 3, PSA 102.52, QED 0.66
Compound (SMILES): C#Cc1cc(Oc2cnc(NC(CO)CO)nc2N)c(C(C)C)cc1OC
InChIKey: LPGLKUSOHYEFPE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 372.43, ALogP 1.73, HBA 8, HBD 4, PSA 122.75, QED 0.52
Compound (SMILES): C#Cc1cc(Oc2cnc(NCCCO)nc2N)c(C(C)C)cc1OC
InChIKey: OMDBVCZSXWMPDH-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 356.43, ALogP 2.76, HBA 7, HBD 3, PSA 102.52, QED 0.49
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIKey: FSPDQZIBXCZBTA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 400.89, ALogP 4.33, HBA 4, HBD 1, PSA 76.13, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(F)cc2C(=O)c2ccncc2)cc1
InChIKey: YKRJSZRXUBAFON-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 412.49, ALogP 4.55, HBA 4, HBD 1, PSA 76.13, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIKey: SMBFHJNRJHAKGZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 428.94, ALogP 5.06, HBA 4, HBD 1, PSA 76.13, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(Cl)nc2)cc1
InChIKey: HRRJAVIXHMJLTL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 463.39, ALogP 5.72, HBA 4, HBD 1, PSA 76.13, QED 0.39
Compound (SMILES): Cc1cccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1
InChIKey: QFFJZCKRJQACRC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 442.97, ALogP 5.37, HBA 4, HBD 1, PSA 76.13, QED 0.54
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: RJEZPCQRPMONLN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 417.83, ALogP 3.68, HBA 6, HBD 1, PSA 119.27, QED 0.37
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: XJNWBZFDSDEBRN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 456.83, ALogP 4.67, HBA 5, HBD 1, PSA 85.36, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIKey: OMIPMPIZYDXFMI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 402.86, ALogP 3.78, HBA 5, HBD 1, PSA 85.36, QED 0.63
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)c2ccncc2)cc1
InChIKey: DBOOVRFZCUSBJF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 475.36, ALogP 4.66, HBA 5, HBD 1, PSA 85.36, QED 0.5
Compound (SMILES): Cc1ncccc1C(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: UUOXOSKCMUHWLD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 442.97, ALogP 5.37, HBA 4, HBD 1, PSA 76.13, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccnc(C#N)c2)cc1
InChIKey: VZIYZFBXDMSXNC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 453.95, ALogP 4.94, HBA 5, HBD 1, PSA 99.92, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c[n+]1[O-]
InChIKey: JNXONJSMGZULEQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 458.97, ALogP 4.61, HBA 4, HBD 1, PSA 90.18, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cn1
InChIKey: USXIOINEWWTDIS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 442.97, ALogP 5.37, HBA 4, HBD 1, PSA 76.13, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])c(Cl)c2)cc1
InChIKey: LBXPSUGALYXTSD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 479.39, ALogP 4.96, HBA 4, HBD 1, PSA 90.18, QED 0.24
Compound (SMILES): Cc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc[n+]1[O-]
InChIKey: ZTNLUDSKAPDYEE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 458.97, ALogP 4.61, HBA 4, HBD 1, PSA 90.18, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cccnc2)cc1
InChIKey: LFWVCWWMFMYSOG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 428.94, ALogP 5.06, HBA 4, HBD 1, PSA 76.13, QED 0.58
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIKey: QMUBWWRYMZUVPL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 430.91, ALogP 4.55, HBA 5, HBD 1, PSA 85.36, QED 0.56
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2cnco2)cc1
InChIKey: RTKDFNSPSDEHEI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 439.88, ALogP 4.42, HBA 6, HBD 1, PSA 102.16, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)c2ccncc2)cc1
InChIKey: AWMBKXODVABIDV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 473.39, ALogP 5.17, HBA 4, HBD 1, PSA 76.13, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)c2ccnc(S(C)(=O)=O)c2)cc1
InChIKey: YDCWILUCHWCYHC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 551.48, ALogP 4.58, HBA 6, HBD 1, PSA 110.27, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(-c3cnco3)cc2)cc1
InChIKey: SJMKKBKXXFRSAW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 452.92, ALogP 5.34, HBA 5, HBD 1, PSA 89.27, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc[n+]([O-])c2)cc1
InChIKey: JYNRCTGNUWIOCC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 444.94, ALogP 4.3, HBA 4, HBD 1, PSA 90.18, QED 0.36
Compound (SMILES): CSc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cn1
InChIKey: OPIWOFMKUXUEKS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 475.04, ALogP 5.79, HBA 5, HBD 1, PSA 76.13, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(F)c(F)cc2C(=O)c2ccncc2)cc1
InChIKey: WOBPAAQMCPABAS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 430.48, ALogP 4.69, HBA 4, HBD 1, PSA 76.13, QED 0.6
Compound (SMILES): Cc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(C)C)cc2)cc[n+]1[O-]
InChIKey: DWCDKSMXGFXHSL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 460.94, ALogP 4.1, HBA 5, HBD 1, PSA 99.41, QED 0.32
Compound (SMILES): CCC(O)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: QUXJSJPUEFPUAX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 396.44, ALogP 1.38, HBA 7, HBD 1, PSA 82.81, QED 0.79
Compound (SMILES): CN(CC#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O)Cc1ccccc1
InChIKey: OQPXEVMRXYMSCF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 471.56, ALogP 2.74, HBA 7, HBD 0, PSA 65.82, QED 0.52
Compound (SMILES): CC(C)CC(O)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: XYEJBVUGGUZHMQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-stimulated [35S]GTPgammaS binding after 90 mins by scintillation counting method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 424.5, ALogP 2.02, HBA 7, HBD 1, PSA 82.81, QED 0.74
Compound (SMILES): CC(C)C(O)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: FQYOAZIPVGMPMX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 410.47, ALogP 1.63, HBA 7, HBD 1, PSA 82.81, QED 0.77
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(NCc3ccco3)ccc1-2
InChIKey: KEYIADWBIYGSQO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-stimulated [35S]GTPgammaS binding after 90 mins by scintillation counting method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 409.44, ALogP 2.47, HBA 8, HBD 1, PSA 87.75, QED 0.67
Compound (SMILES): CCCC(O)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: VUIPUKDNNNJULW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 410.47, ALogP 1.77, HBA 7, HBD 1, PSA 82.81, QED 0.76
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(-c3ccc(N4CCCCC4)nc3)ccc1-2
InChIKey: JACDZXYQWMDVHD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 474.56, ALogP 3.31, HBA 8, HBD 0, PSA 78.71, QED 0.56
Compound (SMILES): CCOc1ncccc1-c1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: IOEBVXSFJUYZAS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 435.48, ALogP 2.72, HBA 8, HBD 0, PSA 84.7, QED 0.59
Compound (SMILES): CC(C)(C)OCc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: WMUHITDTZXIXDX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 400.48, ALogP 2.58, HBA 7, HBD 0, PSA 71.81, QED 0.77
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(OCc3noc(C4CC4)n3)ccc1-2
InChIKey: UWACCCXIIBRQDS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 452.47, ALogP 2.1, HBA 10, HBD 0, PSA 110.73, QED 0.53
Compound (SMILES): CC(C)c1nc(COc2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)no1
InChIKey: NHIUBSCZOIMDJS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 454.48, ALogP 2.35, HBA 10, HBD 0, PSA 110.73, QED 0.53