lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCCc3cccs3)cc21
InChIKey: YXLLQNMKIDBOGH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at ProLink-tagged D2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of dopamine-stimulated beta-arrestin binding treated for 90 mins prior to dopamine challenge by PathHunter DiscoveRx assay
Measurement: AC50 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 410.52, ALogP 3.48, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): CCN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCc3ccc(OC)cc3)cc21
InChIKey: UFOYCFLCNQFALX-HKBQPEDESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at ProLink-tagged D2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of dopamine-stimulated beta-arrestin binding treated for 90 mins prior to dopamine challenge by PathHunter DiscoveRx assay
Measurement: AC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 434.52, ALogP 3.77, HBA 4, HBD 1, PSA 81.7, QED 0.62
Compound (SMILES): CCN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCc3ccc(F)cc3)cc21
InChIKey: VPRRPJPYZLZPNF-PMERELPUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at ProLink-tagged D2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of dopamine-stimulated beta-arrestin binding treated for 90 mins prior to dopamine challenge by PathHunter DiscoveRx assay
Measurement: AC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 422.48, ALogP 3.9, HBA 3, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): CCN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCc3ccc(C#N)cc3)cc21
InChIKey: VUTNNUCTOQWFCV-HKBQPEDESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at ProLink-tagged D2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of dopamine-stimulated beta-arrestin binding treated for 90 mins prior to dopamine challenge by PathHunter DiscoveRx assay
Measurement: AC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 429.5, ALogP 3.64, HBA 4, HBD 1, PSA 96.26, QED 0.64
Compound (SMILES): CCN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)N[C@H](C)c3ccc(Br)cc3)cc21
InChIKey: PGBIKSUFINVTHD-QLCIJSRNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at ProLink-tagged D2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of dopamine-stimulated beta-arrestin binding treated for 90 mins prior to dopamine challenge by PathHunter DiscoveRx assay
Measurement: AC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 497.41, ALogP 5.09, HBA 3, HBD 1, PSA 72.47, QED 0.51
Compound (SMILES): CCN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)N[C@H](C)c3ccc4ccccc4c3)cc21
InChIKey: IGIPSUCYDDNAQY-JTYJAPAGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at ProLink-tagged D2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of dopamine-stimulated beta-arrestin binding treated for 90 mins prior to dopamine challenge by PathHunter DiscoveRx assay
Measurement: AC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 468.58, ALogP 5.48, HBA 3, HBD 1, PSA 72.47, QED 0.4
Compound (SMILES): CN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCc3ccc(Cl)cc3)cc21
InChIKey: UVDKNORLEFTOMX-LJAQVGFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at ProLink-tagged D2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of dopamine-stimulated beta-arrestin binding treated for 90 mins prior to dopamine challenge by PathHunter DiscoveRx assay
Measurement: AC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 424.91, ALogP 4.03, HBA 3, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): CN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCc3ccc(Br)cc3)cc21
InChIKey: NXRNOJKUXYWBIA-LJAQVGFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at ProLink-tagged D2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of dopamine-stimulated beta-arrestin binding treated for 90 mins prior to dopamine challenge by PathHunter DiscoveRx assay
Measurement: AC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 469.36, ALogP 4.14, HBA 3, HBD 1, PSA 72.47, QED 0.59
Compound (SMILES): CN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCc3cccnc3)cc21
InChIKey: RANRSXNHVJZBGA-NDEPHWFRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at ProLink-tagged D2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of dopamine-stimulated beta-arrestin binding treated for 90 mins prior to dopamine challenge by PathHunter DiscoveRx assay
Measurement: AC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 391.45, ALogP 2.77, HBA 4, HBD 1, PSA 85.36, QED 0.7
Compound (SMILES): CN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCCN3CCCC3)cc21
InChIKey: PYVFEIJTIUOBFF-NDEPHWFRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at ProLink-tagged D2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of dopamine-stimulated beta-arrestin binding treated for 90 mins prior to dopamine challenge by PathHunter DiscoveRx assay
Measurement: AC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 397.5, ALogP 2.27, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): CN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCCc3cccs3)cc21
InChIKey: YXLLQNMKIDBOGH-NDEPHWFRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at ProLink-tagged D2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of dopamine-stimulated beta-arrestin binding treated for 90 mins prior to dopamine challenge by PathHunter DiscoveRx assay
Measurement: AC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 410.52, ALogP 3.48, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): CN1C(=O)c2ccccc2[S@@+]([O-])c2ccc(C(=O)NCCc3cccs3)cc21
InChIKey: YXLLQNMKIDBOGH-MUUNZHRXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at ProLink-tagged D2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of dopamine-stimulated beta-arrestin binding treated for 90 mins prior to dopamine challenge by PathHunter DiscoveRx assay
Measurement: AC50 > 77000 nM (pChEMBL 4.113999843597412)
Descriptors: MW 410.52, ALogP 3.48, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C1CCCN(c2ncccn2)C1
InChIKey: ZBEYWTQDHYHAQS-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 344.85, ALogP 2.71, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)[C@@H]1CCCN(c2ncccn2)C1
InChIKey: ZBEYWTQDHYHAQS-OAHLLOKOSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 344.85, ALogP 2.71, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)[C@H]1CCCN(c2ncccn2)C1
InChIKey: ZBEYWTQDHYHAQS-HNNXBMFYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 344.85, ALogP 2.71, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): Cc1ccnc(N2CCC[C@@H](C(=O)NCCc3ccc(Cl)cc3)C2)n1
InChIKey: KDSKXLUOZVGENM-MRXNPFEDSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 358.87, ALogP 3.01, HBA 4, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): Cc1ccnc(N2CCC[C@@H](C(=O)NCCc3ccccc3)C2)n1
InChIKey: PFRXLDQEKSBHSA-QGZVFWFLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 324.43, ALogP 2.36, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): Cc1ccnc(N2CCC[C@@H](C(=O)NCCc3ccc(F)cc3)C2)n1
InChIKey: BIUQQORTCGYIOM-MRXNPFEDSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 342.42, ALogP 2.5, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): Cc1ccnc(N2CCC[C@@H](C(=O)NCCc3ccc(Br)cc3)C2)n1
InChIKey: VMYVBOLZTKWEAS-MRXNPFEDSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 403.32, ALogP 3.12, HBA 4, HBD 1, PSA 58.12, QED 0.83
Compound (SMILES): Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3ncccn3)C2)cc1
InChIKey: PAILKZHTLKRXQL-QGZVFWFLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 324.43, ALogP 2.36, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)[C@@H]1CCCN(c2ncc(F)cn2)C1
InChIKey: KUTJEWYDBTYQNW-CQSZACIVSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 362.84, ALogP 2.84, HBA 4, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): Cc1nc(N2CCC[C@@H](C(=O)NCCc3ccc(Cl)cc3)C2)ncc1F
InChIKey: LKSVABYLSASGIU-OAHLLOKOSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 376.86, ALogP 3.15, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)[C@@H]1CCCN(c2ccccn2)C1
InChIKey: PYLYEXHQIHHDKD-MRXNPFEDSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 343.86, ALogP 3.31, HBA 3, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)[C@@H]1CCCN(c2ccncn2)C1
InChIKey: OWBWJJQNKXMLDE-OAHLLOKOSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 344.85, ALogP 2.71, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): Cc1nccc(N2CCC[C@@H](C(=O)NCCc3ccc(Cl)cc3)C2)n1
InChIKey: JUPRRGMZRSUAOX-MRXNPFEDSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 358.87, ALogP 3.01, HBA 4, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): Cc1cccc(N2CCC[C@@H](C(=O)NCCc3ccc(Cl)cc3)C2)n1
InChIKey: QPDMHBLMXHJYJC-QGZVFWFLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 357.89, ALogP 3.62, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): Cc1ccnc(N2CCC[C@@H](C(=O)NCCc3ccc(Cl)cc3)C2)c1
InChIKey: KKMBVOPXHIOLBE-QGZVFWFLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 357.89, ALogP 3.62, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): Cc1nc(N2CCC[C@@H](C(=O)NCCc3ccc(C#N)cc3)C2)ncc1F
InChIKey: UPLHOFGXQVHXHZ-QGZVFWFLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 367.43, ALogP 2.37, HBA 5, HBD 1, PSA 81.91, QED 0.88
Compound (SMILES): N#Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3nccc(C(F)(F)F)n3)C2)cc1
InChIKey: JHOBZVPFLCMSFQ-MRXNPFEDSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 403.41, ALogP 2.94, HBA 5, HBD 1, PSA 81.91, QED 0.83
Compound (SMILES): N#Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3ccnc(C(F)(F)F)n3)C2)cc1
InChIKey: ZUQMHPRZNXJLGK-MRXNPFEDSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 403.41, ALogP 2.94, HBA 5, HBD 1, PSA 81.91, QED 0.83
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc(N2CCC[C@@H](C(=O)NCCc3ccc(C#N)cc3)C2)n1
InChIKey: JUZFKXCBDWBAPH-JOCHJYFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 447.59, ALogP 1.98, HBA 7, HBD 1, PSA 88.39, QED 0.72
Compound (SMILES): CN1CCN(c2cc(C(F)(F)F)nc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)cc4)C3)n2)CC1
InChIKey: VXHHIPNHNBMMJV-HXUWFJFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 501.56, ALogP 2.69, HBA 7, HBD 1, PSA 88.39, QED 0.65
Compound (SMILES): Cc1nc(N2CCC[C@@H](C(=O)NCCc3ccc(C#N)cc3)C2)nc(N2CCN(C)CC2)c1F
InChIKey: MQTKTGBFRROXDQ-OAQYLSRUSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 465.58, ALogP 2.12, HBA 7, HBD 1, PSA 88.39, QED 0.7
Compound (SMILES): Cc1nc(N2CCN(C)CC2)cc(N2CCC[C@@H](C(=O)NCCc3ccc(C#N)cc3)C2)n1
InChIKey: LDKJFGZHRKASEF-JOCHJYFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 447.59, ALogP 1.98, HBA 7, HBD 1, PSA 88.39, QED 0.72
Compound (SMILES): CN1CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)cc4)C3)nc(C(F)(F)F)n2)CC1
InChIKey: YMFDSPVIOOOQTH-HXUWFJFHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 501.56, ALogP 2.69, HBA 7, HBD 1, PSA 88.39, QED 0.65
Compound (SMILES): N#Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3cc(N4CCNCC4)nc(C(F)(F)F)n3)C2)cc1
InChIKey: UKDXGNZPPKPUKO-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 487.53, ALogP 2.35, HBA 7, HBD 2, PSA 97.18, QED 0.65
Compound (SMILES): N#Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3cc(N4CCN(C5COC5)CC4)nc(C(F)(F)F)n3)C2)cc1
InChIKey: NINLJGBDNUJAET-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 543.59, ALogP 2.46, HBA 8, HBD 1, PSA 97.62, QED 0.57
Compound (SMILES): CN1CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)nc4)C3)nc(C(F)(F)F)n2)CC1
InChIKey: MKHYOYUIGKEBPI-GOSISDBHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 502.55, ALogP 2.09, HBA 8, HBD 1, PSA 101.28, QED 0.64
Compound (SMILES): N#Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3cc(N4CCNCC4)nc(C(F)(F)F)n3)C2)cn1
InChIKey: YNLLKLRKSASFQV-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 488.52, ALogP 1.75, HBA 8, HBD 2, PSA 110.07, QED 0.63
Compound (SMILES): CCN1CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4cnc(C#N)nc4)C3)nc(C(F)(F)F)n2)CC1
InChIKey: MJKSBDOYJVJJGS-GOSISDBHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 517.56, ALogP 1.87, HBA 9, HBD 1, PSA 114.17, QED 0.59
Compound (SMILES): CN1CCN(c2cc(N3CCCC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIKey: JNWZPZQICCVLFU-FQEVSTJZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 501.56, ALogP 2.84, HBA 7, HBD 1, PSA 88.39, QED 0.65
Compound (SMILES): CN1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIKey: PIWZTMSNVDVOEQ-IBGZPJMESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.53, ALogP 2.45, HBA 7, HBD 1, PSA 88.39, QED 0.67
Compound (SMILES): CN1CCN(c2cc(N3CCC[C@@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIKey: PIWZTMSNVDVOEQ-LJQANCHMSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 487.53, ALogP 2.45, HBA 7, HBD 1, PSA 88.39, QED 0.67
Compound (SMILES): CN1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIKey: IMDHTJNGKGZRCP-SFHVURJKSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.5, ALogP 2.06, HBA 7, HBD 1, PSA 88.39, QED 0.69
Compound (SMILES): CN1CCN(c2cc(N3CC[C@@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIKey: IMDHTJNGKGZRCP-GOSISDBHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 473.5, ALogP 2.06, HBA 7, HBD 1, PSA 88.39, QED 0.69
Compound (SMILES): CCN1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)nc3)nc(C(F)(F)F)n2)CC1
InChIKey: HFCRZUQHFUTZFW-SFHVURJKSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.52, ALogP 1.84, HBA 8, HBD 1, PSA 101.28, QED 0.63
Compound (SMILES): N#Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3cc(N4CCC(C(=O)O)CC4)nc(C(F)(F)F)n3)C2)cc1
InChIKey: BCNFTQRTFDSTCZ-HXUWFJFHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 530.55, ALogP 3.24, HBA 7, HBD 2, PSA 122.45, QED 0.56
Compound (SMILES): CC1(C(=O)O)CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)cc4)C3)nc(C(F)(F)F)n2)CC1
InChIKey: MZFDIDUAQNNHHY-HXUWFJFHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 544.58, ALogP 3.63, HBA 7, HBD 2, PSA 122.45, QED 0.54
Compound (SMILES): N#Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3cc(N4CCC(Oc5ccc(CC(=O)O)cc5)CC4)nc(C(F)(F)F)n3)C2)cc1
InChIKey: SZGADYJZXQTEGD-RUZDIDTESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 636.68, ALogP 4.62, HBA 8, HBD 2, PSA 131.68, QED 0.33
Compound (SMILES): N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(N3CCC(Oc4ccc(CC(=O)O)cc4)CC3)nc(C(F)(F)F)n2)cc1
InChIKey: SEJKRPRNVCOMDV-VWLOTQADSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 608.62, ALogP 3.98, HBA 8, HBD 2, PSA 131.68, QED 0.35
Compound (SMILES): O/N=C/c1nc(CCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: KSMHDBPIJWXMSI-WGOQTCKBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of methylphosphonothioate VX-inhibited recombinant human AChE measured up to 10 mins by Ellman's method
Measurement: Kd = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 404.51, ALogP 4.85, HBA 6, HBD 3, PSA 90.63, QED 0.22
Compound (SMILES): O/N=C/c1nc(CCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: WBLSVMZKFSZDDW-MFKUBSTISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of methylphosphonothioate VX-inhibited recombinant human AChE measured up to 10 mins by Ellman's method
Measurement: Kd = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 390.49, ALogP 4.46, HBA 6, HBD 3, PSA 90.63, QED 0.24
Compound (SMILES): Oc1ccc(C(=Nc2ccccc2)c2ccc(O)cc2)cc1
InChIKey: MGFIKZPNBCCIOL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 289.33, ALogP 4.27, HBA 3, HBD 2, PSA 52.82, QED 0.71
Compound (SMILES): Cc1ccccc1N=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: NPBTTYXOISVXOO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 303.36, ALogP 4.58, HBA 3, HBD 2, PSA 52.82, QED 0.7
Compound (SMILES): Cc1cccc(N=C(c2ccc(O)cc2)c2ccc(O)cc2)c1
InChIKey: GTRGJBBUILKEKW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 303.36, ALogP 4.58, HBA 3, HBD 2, PSA 52.82, QED 0.7
Compound (SMILES): Oc1ccc(C(=Nc2ccccc2Cl)c2ccc(O)cc2)cc1
InChIKey: KCIOZMOTULBIRT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 323.78, ALogP 4.92, HBA 3, HBD 2, PSA 52.82, QED 0.67
Compound (SMILES): Oc1ccc(C(=Nc2cccc(Cl)c2)c2ccc(O)cc2)cc1
InChIKey: JZYCMXQTCPCMIE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 323.78, ALogP 4.92, HBA 3, HBD 2, PSA 52.82, QED 0.67
Compound (SMILES): Oc1ccc(C(=Nc2ccc(Cl)cc2)c2ccc(O)cc2)cc1
InChIKey: FPLZUJMAYPXWGT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 323.78, ALogP 4.92, HBA 3, HBD 2, PSA 52.82, QED 0.67
Compound (SMILES): Oc1ccc(C(=Nc2cccc(C(F)(F)F)c2)c2ccc(O)cc2)cc1
InChIKey: LCEDFYWJXYKPTO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 357.33, ALogP 5.29, HBA 3, HBD 2, PSA 52.82, QED 0.63
Compound (SMILES): Oc1ccc(C(=Nc2ccc(F)cc2)c2ccc(O)cc2)cc1
InChIKey: JXMWBHWUWYQZBB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 307.32, ALogP 4.41, HBA 3, HBD 2, PSA 52.82, QED 0.7
Compound (SMILES): Oc1ccc(C(=Nc2ccc(Br)cc2)c2ccc(O)cc2)cc1
InChIKey: RSPHEZNHWTUCKM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 368.23, ALogP 5.03, HBA 3, HBD 2, PSA 52.82, QED 0.64
Compound (SMILES): Oc1ccc(N=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIKey: SNDITXLTDSNRNT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
Measurement: EC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 305.33, ALogP 3.97, HBA 4, HBD 3, PSA 73.05, QED 0.64
Compound (SMILES): Oc1ccc(/C(=N\c2ccccc2)c2ccc(O)cc2O)cc1
InChIKey: NGYDXIVYMLSPED-FMQUCBEESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
Measurement: EC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 305.33, ALogP 3.97, HBA 4, HBD 3, PSA 73.05, QED 0.64
Compound (SMILES): Cc1ccccc1/N=C(\c1ccc(O)cc1)c1ccc(O)cc1O
InChIKey: VXKQHCLQGKBGDO-QZQOTICOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 319.36, ALogP 4.28, HBA 4, HBD 3, PSA 73.05, QED 0.63
Compound (SMILES): Cc1cccc(/N=C(\c2ccc(O)cc2)c2ccc(O)cc2O)c1
InChIKey: RUGVHWRAAPDTAK-QZQOTICOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 319.36, ALogP 4.28, HBA 4, HBD 3, PSA 73.05, QED 0.63
Compound (SMILES): Cc1ccc(/N=C(\c2ccc(O)cc2)c2ccc(O)cc2O)cc1
InChIKey: GEHRGZJVRVIDCB-QZQOTICOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
Measurement: EC50 = 10860 nM (pChEMBL 4.960000038146973)
Descriptors: MW 319.36, ALogP 4.28, HBA 4, HBD 3, PSA 73.05, QED 0.63
Compound (SMILES): Oc1ccc(/C(=N\c2ccccc2Cl)c2ccc(O)cc2O)cc1
InChIKey: UIOWBFRSDFQEIM-XUTLUUPISA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 339.78, ALogP 4.63, HBA 4, HBD 3, PSA 73.05, QED 0.61
Compound (SMILES): Oc1ccc(/C(=N\c2cccc(Cl)c2)c2ccc(O)cc2O)cc1
InChIKey: ITWVYQQVUWNEIY-XUTLUUPISA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 339.78, ALogP 4.63, HBA 4, HBD 3, PSA 73.05, QED 0.61
Compound (SMILES): Oc1ccc(/C(=N\c2ccc(Cl)cc2)c2ccc(O)cc2O)cc1
InChIKey: JADLZJQKHPGJHN-XUTLUUPISA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
Measurement: EC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 339.78, ALogP 4.63, HBA 4, HBD 3, PSA 73.05, QED 0.61
Compound (SMILES): Oc1ccc(/C(=N\c2cccc(C(F)(F)F)c2)c2ccc(O)cc2O)cc1
InChIKey: NUZSYQFUNTVDIZ-LYBHJNIJSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 373.33, ALogP 4.99, HBA 4, HBD 3, PSA 73.05, QED 0.57
Compound (SMILES): Oc1ccc(/C(=N\c2ccc(F)cc2)c2ccc(O)cc2O)cc1
InChIKey: KZWDEXMYVJJSFV-XUTLUUPISA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 323.32, ALogP 4.11, HBA 4, HBD 3, PSA 73.05, QED 0.64
Compound (SMILES): Oc1ccc(/C(=N\c2ccc(Br)cc2)c2ccc(O)cc2O)cc1
InChIKey: IWLVKMBTKXUYBQ-XUTLUUPISA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
Measurement: EC50 = 12460 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.23, ALogP 4.74, HBA 4, HBD 3, PSA 73.05, QED 0.57
Compound (SMILES): COc1ccc(/N=C(\c2ccc(O)cc2)c2ccc(O)cc2O)cc1
InChIKey: FUCOSHRAUPZJRU-QZQOTICOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
Measurement: EC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 335.36, ALogP 3.98, HBA 5, HBD 3, PSA 82.28, QED 0.63
Compound (SMILES): Oc1ccc(/N=C(\c2ccc(O)cc2)c2ccc(O)cc2O)cc1
InChIKey: VMHSNZBBHGFGSF-FMQUCBEESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 321.33, ALogP 3.68, HBA 5, HBD 4, PSA 93.28, QED 0.55
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CNC(=O)c4ccccc4C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: OTORWUPHQWRVJN-DSMLVSOOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using p-nitrophenyl phosphate as substrate assessed as inhibition of release of p-nitrophenol preincubated for 10 mins measured before substrate addition after 30 mins by spectrophotometry
Measurement: IC50 = 30510 nM (pChEMBL 4.519999980926514)
Descriptors: MW 928.13, ALogP 3.45, HBA 14, HBD 9, PSA 262, QED 0.1
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CNC(=O)c4ccccc4C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: OTORWUPHQWRVJN-XBBZTBEASA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using p-nitrophenyl phosphate as substrate assessed as inhibition of release of p-nitrophenol preincubated for 10 mins measured before substrate addition after 30 mins by spectrophotometry
Measurement: IC50 = 14570 nM (pChEMBL 4.840000152587891)
Descriptors: MW 928.13, ALogP 3.45, HBA 14, HBD 9, PSA 262, QED 0.1
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CNC(=O)c4ccccc4C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: YSSWZCSWIRMVMC-PUFKIKQMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using p-nitrophenyl phosphate as substrate assessed as inhibition of release of p-nitrophenol preincubated for 10 mins measured before substrate addition after 30 mins by spectrophotometry
Measurement: IC50 = 15490 nM (pChEMBL 4.809999942779541)
Descriptors: MW 898.1, ALogP 4.09, HBA 13, HBD 8, PSA 241.77, QED 0.1
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CNC(=O)c4ccccc4C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: YSSWZCSWIRMVMC-PQSGURLOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using p-nitrophenyl phosphate as substrate assessed as inhibition of release of p-nitrophenol preincubated for 10 mins measured before substrate addition after 30 mins by spectrophotometry
Measurement: IC50 = 12390 nM (pChEMBL 4.909999847412109)
Descriptors: MW 898.1, ALogP 4.09, HBA 13, HBD 8, PSA 241.77, QED 0.1
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CNC(=O)c7ccccc7C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: LAUAZYBITDRUOT-XWKGMBNOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using p-nitrophenyl phosphate as substrate assessed as inhibition of release of p-nitrophenol preincubated for 10 mins measured before substrate addition after 30 mins by spectrophotometry
Measurement: IC50 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 912.13, ALogP 4.48, HBA 13, HBD 8, PSA 241.77, QED 0.1
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CNC(=O)c4ccccc4C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: SVKZWUMSTGLSSF-DVEIMOSXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using p-nitrophenyl phosphate as substrate assessed as inhibition of release of p-nitrophenol preincubated for 10 mins measured before substrate addition after 30 mins by spectrophotometry
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 1090.27
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CNC(=O)c4ccccc4C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: SVKZWUMSTGLSSF-LKSQQIRDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using p-nitrophenyl phosphate as substrate assessed as inhibition of release of p-nitrophenol preincubated for 10 mins measured before substrate addition after 30 mins by spectrophotometry
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 1090.27
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CNC(=O)c4ccccc4C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: JDVDWUPQCGOESH-QLJLTXOSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using p-nitrophenyl phosphate as substrate assessed as inhibition of release of p-nitrophenol preincubated for 10 mins measured before substrate addition after 30 mins by spectrophotometry
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 1090.27
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CNC(=O)c4ccccc4C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: WJOXXHVZJHPEBM-CQJGLQETSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using p-nitrophenyl phosphate as substrate assessed as inhibition of release of p-nitrophenol preincubated for 10 mins measured before substrate addition after 30 mins by spectrophotometry
Measurement: IC50 = 24420 nM (pChEMBL 4.610000133514404)
Descriptors: MW 765.99, ALogP 5.63, HBA 9, HBD 6, PSA 182.85, QED 0.16
Compound (SMILES): COc1cccc2c(C(=O)c3ccc(Br)c4ccccc34)c(C)n(CCN3CCOCC3)c12
InChIKey: OKLQXZSFLXZPLW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 507.43, ALogP 5.44, HBA 5, HBD 0, PSA 43.7, QED 0.33
Compound (SMILES): COc1cccc2c(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cn(CCN3CCOCC3)c12
InChIKey: VQGDMQICNRCQEH-UFKXBGGNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor (unknown origin)
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 439.6, ALogP 3.93, HBA 5, HBD 1, PSA 55.73, QED 0.74
Compound (SMILES): CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CN(C(N)=O)C3)ccc21
InChIKey: XMJJERMECHLDOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO-K1 cells assessed as cAMP change
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 421.57, ALogP 1.72, HBA 6, HBD 1, PSA 101.53, QED 0.77
Compound (SMILES): CCC(C)Cn1c(C(C)(C)C)nc2cc(S(=O)(=O)c3ccnc(F)c3)ccc21
InChIKey: FDJGWSOCJLZQPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO-K1 cells assessed as cAMP change
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.52, ALogP 4.75, HBA 5, HBD 0, PSA 64.85, QED 0.58
Compound (SMILES): CC(NC(=O)c1nc(N2CCOCC2)n2ccccc12)C(C)(C)C
InChIKey: FRHXRBRPPJRCHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor assessed as inhibition of forskolin-induced cAMP production preincubated for 15 mins followed by forskolin challenge measured after 30 mins by HTRF assay
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 330.43, ALogP 2.34, HBA 5, HBD 1, PSA 58.87, QED 0.94
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1nc(-c2ccccc2)n2c1CN(C)CCC2)C(C)(C)C
InChIKey: NIHGAEUTNGSLEZ-GOSISDBHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor assessed as inhibition of forskolin-induced cAMP production preincubated for 15 mins followed by forskolin challenge measured after 30 mins by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 397.52, ALogP 2.28, HBA 5, HBD 2, PSA 79.26, QED 0.83
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1nn(-c2ccc(Cl)c(Cl)c2)c2c1CCCC2
InChIKey: QWXXKKDLCMLNJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor assessed as inhibition of forskolin-induced cAMP production
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 444.41, ALogP 5.76, HBA 3, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1[C@H]1CC[C@@H]2C1
InChIKey: NTPZXHMTJGOMCJ-WDEREUQCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Binding affinity to rat CB2 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 345.39, ALogP 4.04, HBA 3, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): O=C(N[C@H](CO)c1ccccc1)c1n[nH]c2c1CCCC[C@H]2Cc1cccc(Cl)c1
InChIKey: XFJSCCHOOFTQRX-GHTZIAJQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 423.94, ALogP 4.58, HBA 3, HBD 3, PSA 78.01, QED 0.51
Compound (SMILES): C[C@H](NS(=O)(=O)/C=C/c1n[nH]c2c1CCCC[C@@H]2Cc1cccc(F)c1)c1ccccc1
InChIKey: ZJNQGLZHOIOWFU-SGERCBKXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 453.58, ALogP 5.25, HBA 3, HBD 2, PSA 74.85, QED 0.48
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C(C)CO)c2n1
InChIKey: CHHAVMUCQABXCB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as effect on [35S]-GTPgammaS binding after 30 mins by scintillation counting
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.91, ALogP 2.76, HBA 7, HBD 1, PSA 70.31, QED 0.73
Compound (SMILES): CS(=O)(=O)N1CCc2c(cc(-c3cccc(Cl)c3)c(=O)n2CC2CCC2)C1
InChIKey: OJAWDLHUANBZRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 406.94, ALogP 3.29, HBA 4, HBD 0, PSA 59.38, QED 0.78
Compound (SMILES): O=C(NC1CCCC1)c1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCS2
InChIKey: NGUIYPWMLCJSGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 420.53, ALogP 3.8, HBA 4, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): CCNC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCOC2
InChIKey: LMWLNSZOJQLZKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 388.53, ALogP 3.73, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): Cn1c(C2(C)CC2)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OCC(C)(C)O)n1C[C@H]1CCCO1
InChIKey: KGEIODBQUGJOLN-BYSQADMESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP55940 from rat CB2 receptor expressed in CHO-K1 cells by liquid scintillation spectrophotometry
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 495.54, ALogP 3.97, HBA 6, HBD 1, PSA 77.98, QED 0.63
Compound (SMILES): CC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OCc2ccccn2)s1
InChIKey: NYHRWJVBTARQAN-UZZGYCMZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: EC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 519.59, ALogP 5.76, HBA 6, HBD 0, PSA 65.71, QED 0.42