lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1ccc(Cl)c(C2CC(=O)C(Sc3cc(O)ccc3C#N)=C(O)C2)c1Cl
InChIKey: GAYOEAJVMXXBEM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 464.37, ALogP 6.37, HBA 6, HBD 2, PSA 90.55, QED 0.53
Compound (SMILES): COc1ccc(C#N)c(SC2=C(O)CC(c3c(Cl)ccc(OC(C)C)c3Cl)CC2=O)c1
InChIKey: ZKXSUNDQARDEBL-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 478.4, ALogP 6.67, HBA 6, HBD 1, PSA 79.55, QED 0.5
Compound (SMILES): COc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)ccc(-c4ccncc4)c3Cl)CC2=O)c1
InChIKey: SDPULAMZTQKNHS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 506.84, ALogP 7.73, HBA 5, HBD 1, PSA 59.42, QED 0.38
Compound (SMILES): CCOC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)ccc(-c4ccccc4)c3Cl)CC2=O)c1
InChIKey: DUJYBFXNJOYEHL-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 561.91, ALogP 8.43, HBA 5, HBD 1, PSA 63.6, QED 0.29
Compound (SMILES): COc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)ccc(NC4CCOCC4)c3Cl)CC2=O)c1
InChIKey: OYQCIDDMXPYLFN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDH-B (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 528.89, ALogP 7.25, HBA 6, HBD 2, PSA 67.79, QED 0.41
Compound (SMILES): CN(C)C1(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CCSCC1
InChIKey: GCLBDUBKVIKULL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cell membrane by competitive displacement assay
Measurement: Ki = 2343 nM (pChEMBL 5.630000114440918)
Descriptors: MW 432.7, ALogP 6.39, HBA 5, HBD 1, PSA 36.36, QED 0.61
Compound (SMILES): CN(C)C1(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CCOCC1
InChIKey: UKCGWHJHNMHHIL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cell membrane by competitive displacement assay
Measurement: Ki = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 416.63, ALogP 5.68, HBA 5, HBD 1, PSA 45.59, QED 0.7
Compound (SMILES): CC(C)(C)c1cc(-c2csc(C3(N)CCOCC3)n2)cc(C(C)(C)C)c1O
InChIKey: JYLAYFCWPZLYBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cell membrane by competitive displacement assay
Measurement: Ki = 6957 nM (pChEMBL 5.159999847412109)
Descriptors: MW 388.58, ALogP 5.08, HBA 5, HBD 2, PSA 68.37, QED 0.75
Compound (SMILES): CNC1(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CCOCC1
InChIKey: WOZSIILXBCCBNM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cell membrane by competitive displacement assay
Measurement: Ki = 2273 nM (pChEMBL 5.639999866485596)
Descriptors: MW 402.6, ALogP 5.34, HBA 5, HBD 2, PSA 54.38, QED 0.73
Compound (SMILES): CCN(CC)C1(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CCOCC1
InChIKey: GXWDJBMYGJCJFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cell membrane by competitive displacement assay
Measurement: Ki = 3303 nM (pChEMBL 5.480000019073486)
Descriptors: MW 444.69, ALogP 6.46, HBA 5, HBD 1, PSA 45.59, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(-c2csc(C3(N4CCCCC4)CCOCC3)n2)cc(C(C)(C)C)c1O
InChIKey: COLTZBDSWGVCQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cell membrane by competitive displacement assay
Measurement: Ki = 2173 nM (pChEMBL 5.659999847412109)
Descriptors: MW 456.7, ALogP 6.6, HBA 5, HBD 1, PSA 45.59, QED 0.56
Compound (SMILES): CN(C)C1(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)co2)CCOCC1
InChIKey: ITIQMZFXZMFWED-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cell membrane by competitive displacement assay
Measurement: Ki = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 400.56, ALogP 5.21, HBA 5, HBD 1, PSA 58.73, QED 0.77
Compound (SMILES): CN(C)C1(c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cs2)CCOCC1
InChIKey: DRQYEPLMFLHJIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cell membrane by competitive displacement assay
Measurement: Ki = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 400.63, ALogP 5.97, HBA 4, HBD 0, PSA 25.36, QED 0.63
Compound (SMILES): CCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: ZOBIUMDGKNIQPA-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in HEK cell membranes by radioligand binding assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 369.46, ALogP 3.86, HBA 5, HBD 0, PSA 40.16, QED 0.8
Compound (SMILES): CCCCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: MSTIFULQDPSJMJ-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in HEK cell membranes by radioligand binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 397.52, ALogP 4.64, HBA 5, HBD 0, PSA 40.16, QED 0.64
Compound (SMILES): CCCCCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: ZHQLARXYURPMMU-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in HEK cell membranes by radioligand binding assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 411.54, ALogP 5.03, HBA 5, HBD 0, PSA 40.16, QED 0.57
Compound (SMILES): CCCCCCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: DAWZZTZUXCTVBT-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in HEK cell membranes by radioligand binding assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 425.57, ALogP 5.42, HBA 5, HBD 0, PSA 40.16, QED 0.5
Compound (SMILES): COc1cc2c(cc1OCCF)C[C@H]1c3c(cc(OC)c(OC)c3-2)CCN1C
InChIKey: CTJRXEBAFHPXDV-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in HEK cell membranes by radioligand binding assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 387.45, ALogP 3.81, HBA 5, HBD 0, PSA 40.16, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC(C)C)C[C@H]1c3c(cc(OC)c(OC)c3-2)CCN1C
InChIKey: UWLLSYNTUNFXOD-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in HEK cell membranes by radioligand binding assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 383.49, ALogP 4.25, HBA 5, HBD 0, PSA 40.16, QED 0.77
Compound (SMILES): CCC(C)Oc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: GZUJZPFSOCBKTR-IBYPIGCZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in HEK cell membranes by radioligand binding assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 397.52, ALogP 4.64, HBA 5, HBD 0, PSA 40.16, QED 0.71
Compound (SMILES): CCCC(C)Oc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: YLYKMPWESPGEQV-FUBQLUNQSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in HEK cell membranes by radioligand binding assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 411.54, ALogP 5.03, HBA 5, HBD 0, PSA 40.16, QED 0.64
Compound (SMILES): CCCCC(C)Oc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: MWXMHVJMFNQKBH-FZCLLLDFSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in HEK cell membranes by radioligand binding assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 425.57, ALogP 5.42, HBA 5, HBD 0, PSA 40.16, QED 0.56
Compound (SMILES): COc1cc2c(cc1OCC1CC1)C[C@H]1c3c(cc(OC)c(OC)c3-2)CCN1C
InChIKey: RITKXTKLSSVWHN-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in HEK cell membranes by radioligand binding assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 395.5, ALogP 4.25, HBA 5, HBD 0, PSA 40.16, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC1CCCCC1)C[C@H]1c3c(cc(OC)c(OC)c3-2)CCN1C
InChIKey: OKSWJDGFCIJRHS-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in HEK cell membranes by radioligand binding assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 423.55, ALogP 5.18, HBA 5, HBD 0, PSA 40.16, QED 0.66
Compound (SMILES): C=CCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: NMOKSIWTONGRSL-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in HEK cell membranes by radioligand binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 381.47, ALogP 4.03, HBA 5, HBD 0, PSA 40.16, QED 0.71
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)C[C@H]1c3c(cc(OC)c(OC)c3-2)CCN1C
InChIKey: VPTMHCAFEUMSIV-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in HEK cell membranes by radioligand binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 431.53, ALogP 5.04, HBA 5, HBD 0, PSA 40.16, QED 0.55
Compound (SMILES): COc1cc2c(cc1OCc1ccc(Br)cc1)C[C@H]1c3c(cc(OC)c(OC)c3-2)CCN1C
InChIKey: UXLPSYHSQXWFAK-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from 5-HT2C receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 510.43, ALogP 5.81, HBA 5, HBD 0, PSA 40.16, QED 0.42
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: FAIFPAVCTHZTPJ-JTIXJMNMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 743.87, ALogP -0.69, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): C[C@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: FAIFPAVCTHZTPJ-CSHHCLTFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 743.87, ALogP -0.69, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: IBJHGVXJAHTFBW-GCXHJFECSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 743.87, ALogP -0.68, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: AVNDVFCGYOONJV-LUKCZKMGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 769.91, ALogP -0.2, HBA 8, HBD 11, PSA 280.74, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: AVNDVFCGYOONJV-FXSYQQGGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 769.91, ALogP -0.2, HBA 8, HBD 11, PSA 280.74, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: OCKLFRUBQIHCJQ-SYJCBOMESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 783.93, ALogP 0.19, HBA 8, HBD 11, PSA 280.74, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: OCKLFRUBQIHCJQ-NKVOBILMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 783.93, ALogP 0.19, HBA 8, HBD 11, PSA 280.74, QED 0.07
Compound (SMILES): C[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1C
InChIKey: SSWRRPCXMMBROH-SVDDKCDESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 757.9, ALogP -0.34, HBA 8, HBD 11, PSA 280.74, QED 0.06
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1C
InChIKey: SSWRRPCXMMBROH-NWMSTRDFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 757.9, ALogP -0.34, HBA 8, HBD 11, PSA 280.74, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: AVNDVFCGYOONJV-XDIGFQIYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 769.91, ALogP -0.2, HBA 8, HBD 11, PSA 280.74, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: AVNDVFCGYOONJV-OXFURMMHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 769.91, ALogP -0.2, HBA 8, HBD 11, PSA 280.74, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: AVNDVFCGYOONJV-VYDZHMBASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 769.91, ALogP -0.2, HBA 8, HBD 11, PSA 280.74, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: AVNDVFCGYOONJV-GLZVIBFHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 769.91, ALogP -0.2, HBA 8, HBD 11, PSA 280.74, QED 0.07
Compound (SMILES): CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1Cc1ccc(O)cc1
InChIKey: JDGLWFNDVJMART-PMUGGPHNSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 783.94, ALogP 0.14, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: WXCZKMXUGUDXMV-WUXKFAKNSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 783.94, ALogP 0.14, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: LTTCRTAQQFHLPF-WUXKFAKNSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 783.94, ALogP 0.14, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccc2ccccc2c1
InChIKey: GCQPVACDQDPWKL-SYJCBOMESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 783.94, ALogP 0.14, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1Cc1ccc(O)cc1
InChIKey: JDGLWFNDVJMART-ZTTXAYQISA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 783.94, ALogP 0.14, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=N)N
InChIKey: WXCZKMXUGUDXMV-AUURQCAXSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 783.94, ALogP 0.14, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]1CCCNC(=N)N
InChIKey: LTTCRTAQQFHLPF-AUURQCAXSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 783.94, ALogP 0.14, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccc2ccccc2c1
InChIKey: GCQPVACDQDPWKL-NKVOBILMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 783.94, ALogP 0.14, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: FQASEFAOSILIFE-JNRZVTKQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 691.84, ALogP -0.79, HBA 7, HBD 9, PSA 251.72, QED 0.09
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)N(C)C1=O
InChIKey: ZWJNZBNMHNBXPR-VGTIASRQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 698.83, ALogP 0.9, HBA 7, HBD 7, PSA 210.05, QED 0.1
Compound (SMILES): C[C@H]1C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1C
InChIKey: XYLXOFVOZMKNGA-YNYAAZGASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 698.83, ALogP 0.9, HBA 7, HBD 7, PSA 210.05, QED 0.1
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: BTIQMJBJPSGGIA-CZIXKKEKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 657.78, ALogP -2.23, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: AKPJDWAFHQHIMW-UCGKLZBTSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at CXCR7 (unknown origin) expressed in HEK293E cells co-transfected with receptor-eYFP construct and beta-arrestin2-Rluc assessed as induction of receptor-mediated beta-arrestin recruitment by BRET assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 821, ALogP -1.24, HBA 9, HBD 12, PSA 309.84, QED 0.06
Compound (SMILES): Cn1cc2c(nc(N=C(Nc3ccccc3)Nc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: IPUHAXFCMZSHBO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 449.48, ALogP 4.48, HBA 8, HBD 2, PSA 110.46, QED 0.3
Compound (SMILES): Cc1ccc(NC(=Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)Nc2ccc(C)cc2)cc1
InChIKey: JEULBSUFEVRVSE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 477.53, ALogP 5.1, HBA 8, HBD 2, PSA 110.46, QED 0.27
Compound (SMILES): COc1ccc(NC(=Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)Nc2ccc(OC)cc2)cc1
InChIKey: XXKKKLBKXQUNHG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 509.53, ALogP 4.5, HBA 10, HBD 2, PSA 128.92, QED 0.25
Compound (SMILES): Cn1cc2c(nc(N=C(Nc3ccc(F)cc3)Nc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: WLWYRTCMJNWKEG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 485.46, ALogP 4.76, HBA 8, HBD 2, PSA 110.46, QED 0.27
Compound (SMILES): Cn1cc2c(nc(N=C(Nc3ccc(Cl)cc3)Nc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: NQOPEIAFOGFMCM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 518.37, ALogP 5.79, HBA 8, HBD 2, PSA 110.46, QED 0.22
Compound (SMILES): Cn1cc2c(nc(N=C(Nc3ccc(Br)cc3)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: VIIZBWPVQKRQPA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 607.27, ALogP 6.01, HBA 8, HBD 2, PSA 110.46, QED 0.19
Compound (SMILES): Cn1cc2c(nc(N=C(Nc3ccc(C#N)cc3)Nc3ccc(C#N)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: RKZDSCCMCAQSRR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 499.5, ALogP 4.23, HBA 10, HBD 2, PSA 158.04, QED 0.27
Compound (SMILES): Cn1cc2c(nc(N=C(Nc3ccc([N+](=O)[O-])cc3)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: LYRLFABUAACRAW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 539.47, ALogP 4.3, HBA 12, HBD 2, PSA 196.74, QED 0.13
Compound (SMILES): COc1cccc(NC(=Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)Nc2cccc(OC)c2)c1
InChIKey: TVTQPGIMAKWXPU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 509.53, ALogP 4.5, HBA 10, HBD 2, PSA 128.92, QED 0.25
Compound (SMILES): Cn1cc2c(nc(N=C(Nc3cccc(Cl)c3)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: IBFLFWYWQYIYRS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 518.37, ALogP 5.79, HBA 8, HBD 2, PSA 110.46, QED 0.22
Compound (SMILES): Cn1cc2c(nc(N=C(Nc3cccc(C(F)(F)F)c3)Nc3cccc(C(F)(F)F)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: BCDSKVUYBBUTTM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 585.47, ALogP 6.52, HBA 8, HBD 2, PSA 110.46, QED 0.14
Compound (SMILES): Cn1cc2c(nc(N=C(NC3CCCCC3)NC3CCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: UYTNLPDRDXQUQA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.57, ALogP 4.1, HBA 8, HBD 2, PSA 110.46, QED 0.35
Compound (SMILES): CC(C)NC(=Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)NC(C)C
InChIKey: BKSINLBGYYVEDX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 381.44, ALogP 2.25, HBA 8, HBD 2, PSA 110.46, QED 0.41
Compound (SMILES): CCN/C(=N\c1nc2nn(C)cc2c2nc(-c3ccco3)nn12)NCCCN(C)C
InChIKey: AJAAGHYTDBRMNZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 410.49, ALogP 1.41, HBA 9, HBD 2, PSA 113.7, QED 0.27
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc(O)c1OC
InChIKey: LGXFONKKRCFJMJ-NAVGAYGYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGE2 formation pre-incubated for 5 mins before arachidonic acid addition and measured after 20 mins by ELISA
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 468.55, ALogP 5.76, HBA 7, HBD 3, PSA 105.45, QED 0.42
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccccc3)c(F)c2)CC1
InChIKey: PIGCNHMXDYACOO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as activation of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 445.56, ALogP 3.24, HBA 4, HBD 0, PSA 60.93, QED 0.69
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3)c(F)c2)CC1
InChIKey: QAYRWRFXAQOEJM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 459.59, ALogP 3.38, HBA 4, HBD 0, PSA 60.93, QED 0.64
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)CCc3ccccc3)c(F)c2)CC1
InChIKey: NCLWDZDLHLXXAN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 473.61, ALogP 3.42, HBA 4, HBD 0, PSA 60.93, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccccc3F)c(F)c2)CC1
InChIKey: PLTWNWYEZOBWGN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as activation of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 463.55, ALogP 3.38, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3F)c(F)c2)CC1
InChIKey: FMHQZFYDSHWJPI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 477.58, ALogP 3.52, HBA 4, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3cccc(F)c3)c(F)c2)CC1
InChIKey: DVZXNFIUEINUHI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as activation of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 463.55, ALogP 3.38, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3cccc(F)c3)c(F)c2)CC1
InChIKey: FYGAIQJENXBISH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.58, ALogP 3.52, HBA 4, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccc(F)cc3)c(F)c2)CC1
InChIKey: BUGDMQBUBXXLMA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.55, ALogP 3.38, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccc(F)cc3)c(F)c2)CC1
InChIKey: NCJSAYJJAWXCGU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 477.58, ALogP 3.52, HBA 4, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccccc3Cl)c(F)c2)CC1
InChIKey: GTULUUPFADOLBV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as activation of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 480.01, ALogP 3.89, HBA 4, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3Cl)c(F)c2)CC1
InChIKey: GTLGVEZIQDSKAB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 494.03, ALogP 4.03, HBA 4, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3cccc(Cl)c3)c(F)c2)CC1
InChIKey: JPZKKUXZHNDSOF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as activation of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 480.01, ALogP 3.89, HBA 4, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3cccc(Cl)c3)c(F)c2)CC1
InChIKey: LDFTZULJJPURSR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 494.03, ALogP 4.03, HBA 4, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccc(Cl)cc3)c(F)c2)CC1
InChIKey: FSYGJSMOBZVBPZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 480.01, ALogP 3.89, HBA 4, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccc(Cl)cc3)c(F)c2)CC1
InChIKey: YQXSYFFWBCNAGF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 494.03, ALogP 4.03, HBA 4, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3cc(Cl)cc(Cl)c3)c(F)c2)CC1
InChIKey: IKCATSIXVMLWNW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as activation of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 514.45, ALogP 4.54, HBA 4, HBD 0, PSA 60.93, QED 0.57
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3cc(Cl)cc(Cl)c3)c(F)c2)CC1
InChIKey: QNLTZUXVAPJHNQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 528.48, ALogP 4.69, HBA 4, HBD 0, PSA 60.93, QED 0.52
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3cc(F)cc(F)c3)c(F)c2)CC1
InChIKey: LHPJLIOBTGASHY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as activation of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 481.54, ALogP 3.52, HBA 4, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): COc1cccc(S(=O)(=O)N(Cc2ccc(N3CCN(C(C)=O)CC3)cc2F)C2CCC2)c1
InChIKey: YGQFYWUJQSOZBP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as activation of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 475.59, ALogP 3.25, HBA 5, HBD 0, PSA 70.16, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccc(C)cc3C)c(F)c2)CC1
InChIKey: INAHSYAUFLTGHQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Silent ligand activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as activation of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.61, ALogP 3.85, HBA 4, HBD 0, PSA 60.93, QED 0.64
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3cccc(C#N)c3)c(F)c2)CC1
InChIKey: ADVJUOOZFDOWCR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.57, ALogP 3.11, HBA 5, HBD 0, PSA 84.72, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(N3CCN(C(C)=O)CC3)cc2F)C2CCC2)cc1
InChIKey: DVYMPSOYUQXIIN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 475.59, ALogP 3.25, HBA 5, HBD 0, PSA 70.16, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccc(Cl)cc3Cl)c(F)c2)CC1
InChIKey: CAXRGRZRLIJGCR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 514.45, ALogP 4.54, HBA 4, HBD 0, PSA 60.93, QED 0.57
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccc(OC(F)F)cc3)c(F)c2)CC1
InChIKey: UURJKFZFFJCXFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 511.57, ALogP 3.84, HBA 5, HBD 0, PSA 70.16, QED 0.54
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccc(OC(F)(F)F)cc3)c(F)c2)CC1
InChIKey: BEGLBPPRIPHBHF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 529.56, ALogP 4.14, HBA 5, HBD 0, PSA 70.16, QED 0.5
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccc(C(F)(F)F)cc3)c(F)c2)CC1
InChIKey: ZEQXBEQMRDFLTG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 513.56, ALogP 4.26, HBA 4, HBD 0, PSA 60.93, QED 0.54
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(F)c2)CC1
InChIKey: GLMBGUOOQNUUNB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 501.67, ALogP 4.54, HBA 4, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): C=C(C)[C@H]1CC[C@@](C)(O)[C@@H](C2=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C2O)C1
InChIKey: NCFPHBHTPSXYFH-DKGMKSHISA-N
Target: T-type calcium channel alpha 1G subunit (SINGLE PROTEIN), Mus musculus
UniProt: Q27YN9
Assay: Antagonist activity at mouse Cav3.1 expressed in HEK293T cells assessed as inhibition of current amplitude at holding potential of -100 mV by whole cell electrophysiological method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 484.68, ALogP 6.86, HBA 5, HBD 3, PSA 94.83, QED 0.26