lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: BCEWGYMSWUUCKJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [35S]GTPgammaS from human S1P1 receptor expressed in CHO cells
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 392.42, ALogP 3.78, HBA 7, HBD 1, PSA 122.13, QED 0.64
Compound (SMILES): Cc1cc([C@@H]2C[C@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: VNRPRIAXZVNSEY-DLBZAZTESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [35S]GTPgammaS from human S1P1 receptor expressed in CHO cells
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 446.43, ALogP 5.71, HBA 5, HBD 1, PSA 85.45, QED 0.52
Compound (SMILES): Cc1cc([C@@H]2C[C@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: UTNBQROSKIERML-RBUKOAKNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [35S]GTPgammaS from human S1P1 receptor expressed in CHO cells
Measurement: EC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 403.44, ALogP 4.56, HBA 6, HBD 1, PSA 109.24, QED 0.64
Compound (SMILES): Cc1cc([C@H]2C[C@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: UTNBQROSKIERML-RTBURBONSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [35S]GTPgammaS from human S1P1 receptor expressed in CHO cells
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 403.44, ALogP 4.56, HBA 6, HBD 1, PSA 109.24, QED 0.64
Compound (SMILES): CC(=O)N1CCN(C2(CNC(=O)c3ccc(OCc4cc(C)nc5ccccc45)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: QNXKVQKPSNZLGB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 558.6, ALogP 1.12, HBA 8, HBD 3, PSA 150.04, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(C(=O)c5cccnc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: HLZGHZBDUQUWJL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 621.65, ALogP 1.81, HBA 9, HBD 3, PSA 162.93, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(C(=O)C(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: VDNQILFFXZGSAK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 600.68, ALogP 2.15, HBA 8, HBD 3, PSA 150.04, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(S(C)(=O)=O)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: FMMBVZGWJZFRLY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 594.65, ALogP 0.53, HBA 9, HBD 3, PSA 167.11, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3CCCCC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: ODDQJXJHWIBVKQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 486.53, ALogP 3.15, HBA 6, HBD 3, PSA 126.49, QED 0.48
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3CCCC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: YYHXOYNNTNFXCS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 472.5, ALogP 2.76, HBA 6, HBD 3, PSA 126.49, QED 0.49
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3COCC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: CNPXAHGTJQERBN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 474.47, ALogP 1.6, HBA 7, HBD 3, PSA 135.72, QED 0.48
Compound (SMILES): CC(=O)N1CC(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C2(C1)C(=O)NC(=O)NC2=O
InChIKey: VXTLHKJGOCNUSX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 515.53, ALogP 1.44, HBA 7, HBD 3, PSA 146.8, QED 0.44
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3CN(C(=O)C(C)(C)C)CC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: AJLMUTLJMXTHCS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 557.61, ALogP 2.46, HBA 7, HBD 3, PSA 146.8, QED 0.41
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3CN(C(=O)c4cccnc4)CC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: VDZXMXGMCNRNLP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 578.59, ALogP 2.12, HBA 8, HBD 3, PSA 159.69, QED 0.29
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3CN(S(C)(=O)=O)CC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: IANBHIHXRLTEEH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 551.58, ALogP 0.85, HBA 8, HBD 3, PSA 163.87, QED 0.38
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3CN(C(=O)OC(C)(C)C)CC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: BIMPKRWFMWVAKJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 573.61, ALogP 2.82, HBA 8, HBD 3, PSA 156.03, QED 0.39
Compound (SMILES): CN(C)CCC(Oc1ccc(C(F)(F)F)cc1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: VANUKJZCLCPEFJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 464.57, ALogP 6.03, HBA 4, HBD 0, PSA 24.94, QED 0.38
Compound (SMILES): CN(C)CCC(Oc1ccccc1)c1cccc(OCCCN2CCCCC2)c1
InChIKey: RHSFWZWZTDJZPT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 396.58, ALogP 5.01, HBA 4, HBD 0, PSA 24.94, QED 0.5
Compound (SMILES): CN(C)CCC(Oc1ccc(OCCCN2CCCCC2)cc1)c1ccccc1
InChIKey: DCFPUUCKXNHIPZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 396.58, ALogP 5.01, HBA 4, HBD 0, PSA 24.94, QED 0.5
Compound (SMILES): CN(C)CCC(Oc1cccc(OCCCN2CCCCC2)c1)c1ccccc1
InChIKey: SJHXLGHZTJJLPZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 396.58, ALogP 5.01, HBA 4, HBD 0, PSA 24.94, QED 0.5
Compound (SMILES): CC(C)N1CCC(Oc2ccc(C(CCN(C)C)Oc3ccccc3)cc2)CC1
InChIKey: YLWKUCPPUFNBEX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 396.58, ALogP 5.01, HBA 4, HBD 0, PSA 24.94, QED 0.59
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(C(CCN(C)C)Oc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: IVJLIFNDWFYVMA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 477.57, ALogP 4.94, HBA 4, HBD 0, PSA 36.02, QED 0.54
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(C(CCN(C)C)Oc3ccccc3)cc2)CC1
InChIKey: CPVIJSYBBQJOPU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 409.57, ALogP 3.92, HBA 4, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): CN(C)CCC(Oc1ccc(C(F)(F)F)cc1)c1ccc(C#CCCN2CCCCC2)cc1
InChIKey: NWZFUZDRGJBHRH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 458.57, ALogP 6, HBA 3, HBD 0, PSA 15.71, QED 0.45
Compound (SMILES): CN(C)CCC(Oc1ccccc1)c1ccc(C#CCCN2CCCCC2)cc1
InChIKey: GMJQYJUXKUAPMC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 390.57, ALogP 4.99, HBA 3, HBD 0, PSA 15.71, QED 0.59
Compound (SMILES): CSc1ccc(OC(CCN(C)C)c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: WYKIMPHRITYBHB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 442.67, ALogP 5.74, HBA 5, HBD 0, PSA 24.94, QED 0.31
Compound (SMILES): Cc1ccc(OC(CCN(C)C)c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: CRUWXQPBIKVAJO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 410.6, ALogP 5.32, HBA 4, HBD 0, PSA 24.94, QED 0.47
Compound (SMILES): COc1ccc(OC(CCN(C)C)c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: HXRQPFYBNJXVTR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.6, ALogP 5.02, HBA 5, HBD 0, PSA 34.17, QED 0.45
Compound (SMILES): COc1cccc(OC(CCN(C)C)c2ccc(OCCCN3CCCCC3)cc2)c1
InChIKey: VUURKLOSWJVNJP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.6, ALogP 5.02, HBA 5, HBD 0, PSA 34.17, QED 0.45
Compound (SMILES): CN(C)CCC(Oc1ccc(F)cc1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: QSUBPHSKNHPROP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 414.57, ALogP 5.15, HBA 4, HBD 0, PSA 24.94, QED 0.47
Compound (SMILES): CN(C)CCC(Oc1ccc(Cl)cc1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: ACRVFRPOWNWNAQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 431.02, ALogP 5.67, HBA 4, HBD 0, PSA 24.94, QED 0.43
Compound (SMILES): CN(C)CCC(Oc1cccc(Cl)c1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: NZCBCRNLDOCTQR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 431.02, ALogP 5.67, HBA 4, HBD 0, PSA 24.94, QED 0.43
Compound (SMILES): CN(C)CCC(Oc1ccc(Cl)c(Cl)c1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: ZTNPNIPEXVPGCQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 465.47, ALogP 6.32, HBA 4, HBD 0, PSA 24.94, QED 0.36
Compound (SMILES): CN(C)CCC(Oc1ccc(Br)cc1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: OYCZRPQRIZGOTB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 475.47, ALogP 5.78, HBA 4, HBD 0, PSA 24.94, QED 0.39
Compound (SMILES): CN(C)CCC(Oc1cccc(Br)c1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: NQHRYUNHBWFEMY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 475.47, ALogP 5.78, HBA 4, HBD 0, PSA 24.94, QED 0.39
Compound (SMILES): CN(C)CCC(Oc1ccc([N+](=O)[O-])cc1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: LMCJCKKIGOGRRE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 441.57, ALogP 4.92, HBA 6, HBD 0, PSA 68.08, QED 0.26
Compound (SMILES): CN(C)CCC(Oc1ccc(C#N)cc1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: DZMTUSAQZVLLBN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 421.59, ALogP 4.88, HBA 5, HBD 0, PSA 48.73, QED 0.48
Compound (SMILES): COc1cccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)c1
InChIKey: AJXWEERKJZAIJJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 412.55, ALogP 4.48, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): CCOc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1
InChIKey: IUSJINNBGHLFTG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 426.58, ALogP 4.87, HBA 4, HBD 0, PSA 24.94, QED 0.56
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1Cl
InChIKey: WWSHLNJFRHBFML-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 446.99, ALogP 5.13, HBA 4, HBD 0, PSA 24.94, QED 0.55
Compound (SMILES): CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2ccc(Cl)cc2)C1
InChIKey: IBDXBPHXQDUOAO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 416.97, ALogP 5.12, HBA 3, HBD 0, PSA 15.71, QED 0.61
Compound (SMILES): CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2cccc(Cl)c2)C1
InChIKey: UHXAVJMDFYIMLP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 416.97, ALogP 5.12, HBA 3, HBD 0, PSA 15.71, QED 0.61
Compound (SMILES): CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2ccccc2Cl)C1
InChIKey: FLLOSWVXSHXQDY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 416.97, ALogP 5.12, HBA 3, HBD 0, PSA 15.71, QED 0.61
Compound (SMILES): CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: UWWLHNUJLKTVOD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 451.41, ALogP 5.77, HBA 3, HBD 0, PSA 15.71, QED 0.52
Compound (SMILES): CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2cc(Cl)ccc2Cl)C1
InChIKey: KRWTTWQHPPVRDH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 451.41, ALogP 5.77, HBA 3, HBD 0, PSA 15.71, QED 0.52
Compound (SMILES): CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2ccccc2)C1
InChIKey: RELMLKVZHCPAMI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 382.52, ALogP 4.47, HBA 3, HBD 0, PSA 15.71, QED 0.69
Compound (SMILES): CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2ccc(C(F)(F)F)cc2)C1
InChIKey: OCBPATCVPDEFSN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 450.52, ALogP 5.49, HBA 3, HBD 0, PSA 15.71, QED 0.43
Compound (SMILES): CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2cccc(C(F)(F)F)c2)C1
InChIKey: NZPOPKFDIKJIRC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 450.52, ALogP 5.49, HBA 3, HBD 0, PSA 15.71, QED 0.43
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1
InChIKey: ZYALYWXELCWDBL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 428.62, ALogP 5.19, HBA 4, HBD 0, PSA 15.71, QED 0.45
Compound (SMILES): CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2ccc(C#N)cc2)C1
InChIKey: ZOTDNNWAQBXDPK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 407.53, ALogP 4.34, HBA 4, HBD 0, PSA 39.5, QED 0.67
Compound (SMILES): Cc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1
InChIKey: RJXKZVWHSWCCMM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 396.55, ALogP 4.78, HBA 3, HBD 0, PSA 15.71, QED 0.65
Compound (SMILES): CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2ccc(SC(F)(F)F)cc2)C1
InChIKey: FYQWSOGFMUPHGU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 482.59, ALogP 6.08, HBA 4, HBD 0, PSA 15.71, QED 0.27
Compound (SMILES): CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2ccc(S(C)(=O)=O)cc2)C1
InChIKey: QRFMINZAYREUQJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 460.62, ALogP 3.87, HBA 5, HBD 0, PSA 49.85, QED 0.59
Compound (SMILES): CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2ccc(OC(F)F)cc2)C1
InChIKey: LGUCWRBFHWJFMF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.53, ALogP 5.07, HBA 4, HBD 0, PSA 24.94, QED 0.53
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(OCCCN4CCOCC4)ccc32)cc1
InChIKey: XYYGFCDTBHAUSN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 412.6, ALogP 4.09, HBA 5, HBD 0, PSA 24.94, QED 0.5
Compound (SMILES): COc1ccc([C@H]2CN(C)Cc3cc(OCCCN4CCOC[C@@H]4C)ccc32)cc1
InChIKey: DIMAAAZZSSXDEH-UQBPGWFLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 410.56, ALogP 3.76, HBA 5, HBD 0, PSA 34.17, QED 0.65
Compound (SMILES): COc1ccc([C@@H]2CN(C)Cc3cc(OCCCN4CCOC[C@@H]4C)ccc32)cc1
InChIKey: DIMAAAZZSSXDEH-DFBJGRDBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 410.56, ALogP 3.76, HBA 5, HBD 0, PSA 34.17, QED 0.65
Compound (SMILES): O=C1OC(c2ccncc2)CN1C1CCN(Cc2cc3ccccc3[nH]2)CC1
InChIKey: AISCNYWNQDLEKF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 < 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 376.46, ALogP 3.72, HBA 4, HBD 1, PSA 61.46, QED 0.75
Compound (SMILES): COc1ccc2nccc(C3CN(C4CCN(Cc5cc6ccccc6n5C)CC4)C(=O)O3)c2c1
InChIKey: BMPKSWZOAVAYOT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 470.57, ALogP 4.89, HBA 6, HBD 0, PSA 59.83, QED 0.42
Compound (SMILES): COc1ccc2nccc(C3CN(C4CCN(Cc5c[nH]c6ccccc56)CC4)C(=O)O3)c2c1
InChIKey: WEMPPGFZXOGORQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 < 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 456.55, ALogP 4.88, HBA 5, HBD 1, PSA 70.69, QED 0.46
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(C(N)=O)cc1)C(=O)O
InChIKey: OOJZMMQHNUJUPF-FKBYEOEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 600.7, ALogP -1.06, HBA 8, HBD 7, PSA 222.81, QED 0.12
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: HBDDEVHKKBWEQT-FKBYEOEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 572.69, ALogP -1.05, HBA 8, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(C(N)=O)cc1)C(N)=O
InChIKey: WVSXHGGHIPRNNC-FKBYEOEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 599.71, ALogP -1.66, HBA 8, HBD 7, PSA 228.6, QED 0.11
Compound (SMILES): CC1(C)OC(=O)C2(C(=O)O1)[C@@H](c1ccco1)CC(=O)C[C@H]2c1c[nH]c2ccccc12
InChIKey: DWXZCSYIKGHLGD-DLBZAZTESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3'-end processing activity
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 407.42, ALogP 3.81, HBA 6, HBD 1, PSA 98.6, QED 0.51
Compound (SMILES): CC1(C)OC(=O)C2(C(=O)O1)[C@@H](c1ccco1)CC(=O)C[C@H]2c1ccco1
InChIKey: DMMSKMHDDUWAIT-BETUJISGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3'-end processing activity
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 358.35, ALogP 2.93, HBA 7, HBD 0, PSA 95.95, QED 0.6
Compound (SMILES): COc1cccc([C@@H]2CC(=O)C[C@H](c3ccco3)C23C(=O)OC(C)(C)OC3=O)c1OC
InChIKey: QFMNPOYGLSNUKV-JKSUJKDBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3'-end processing activity
Measurement: IC50 = 44800 nM (pChEMBL 4.349999904632568)
Descriptors: MW 428.44, ALogP 3.35, HBA 8, HBD 0, PSA 101.27, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(O)CCC2(C(=O)OC(C)(C)OC2=O)[C@H]1c1ccco1
InChIKey: AALUGTCEOMBQJS-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3'-end processing activity
Measurement: IC50 = 67800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 364.35, ALogP 2.35, HBA 8, HBD 1, PSA 112.27, QED 0.64
Compound (SMILES): COc1ccc([C@@H]2CC(=O)C[C@H](c3ccco3)C23C(=O)OC(C)(C)OC3=O)cc1OC
InChIKey: NOTVJCILNKPCSK-JKSUJKDBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 = 91500 nM (pChEMBL 4.039999961853027)
Descriptors: MW 428.44, ALogP 3.35, HBA 8, HBD 0, PSA 101.27, QED 0.54
Compound (SMILES): COc1ccc([C@@H]2CC(=O)C[C@H](c3ccco3)C23C(=O)OC(C)(C)OC3=O)cc1
InChIKey: PSDRYUDBJFNWIF-DLBZAZTESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 398.41, ALogP 3.34, HBA 7, HBD 0, PSA 92.04, QED 0.58
Compound (SMILES): COc1ccc([C@H]2CC(=O)CCC23C(=O)OC(C)(C)OC3=O)cc1
InChIKey: MSZKPMLDUHAMLS-CQSZACIVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 = 97500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 332.35, ALogP 2.35, HBA 6, HBD 0, PSA 78.9, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(N)cc1)C(=O)O
InChIKey: DFYAWCYXKNEWBW-IMNFJDCFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 568.68, ALogP 0.1, HBA 7, HBD 7, PSA 205.74, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(C(=O)O)cc1)C(=O)O
InChIKey: YGSPIRVSMFDGND-IMNFJDCFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 597.67, ALogP 0.22, HBA 7, HBD 7, PSA 217.02, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cc[n+]([O-])cc1)C(=O)O
InChIKey: CTLOGYCNMCOSJW-QGQQZZQASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 570.65, ALogP -0.85, HBA 7, HBD 6, PSA 206.66, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cccc(C(N)=O)c1)C(=O)O
InChIKey: CPTUJVNVSNEVEH-IMNFJDCFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 596.69, ALogP -0.38, HBA 7, HBD 7, PSA 222.81, QED 0.13
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MNNRFUWQCDJULI-CGIBELHQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 624.74, ALogP 0.24, HBA 7, HBD 7, PSA 222.81, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc2nc(N)sc2c1)C(=O)O
InChIKey: VLIQMZUUPDOVAM-NWZJSZKRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 625.75, ALogP 0.71, HBA 9, HBD 7, PSA 218.63, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1cc[n+]([O-])cc1)C(=O)O
InChIKey: MOEHWMWMLTUQDN-FKBYEOEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 556.62, ALogP -1.23, HBA 7, HBD 6, PSA 206.66, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1cccc(C(N)=O)c1)C(=O)O
InChIKey: MKAKAIMBENCCEJ-VABKMULXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 582.66, ALogP -0.77, HBA 7, HBD 7, PSA 222.81, QED 0.13
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: AYRRYHMNASIQTF-SDHOMARFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 610.71, ALogP -0.15, HBA 7, HBD 7, PSA 222.81, QED 0.13
Compound (SMILES): COc1ccc2nccc(C3CN(C4CCN(Cc5cc6ccccc6o5)CC4)C(=O)O3)c2c1
InChIKey: NEBVJGRFYWCFPT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 457.53, ALogP 5.15, HBA 6, HBD 0, PSA 68.04, QED 0.41
Compound (SMILES): COc1ccc2nccc(C3CN(C4CCN(Cc5cc6ccccc6s5)CC4)C(=O)O3)c2c1
InChIKey: OMCPFDYSAAARCE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 473.6, ALogP 5.62, HBA 6, HBD 0, PSA 54.9, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc2nc(N)sc2c1)C(=O)O
InChIKey: AHRIYJIWFATUOS-BVSLBCMMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 611.73, ALogP 0.32, HBA 9, HBD 7, PSA 218.63, QED 0.13
Compound (SMILES): COc1ccc2nccc(C3CN(C4CCN(Cc5ccc6ccccc6n5)CC4)C(=O)O3)c2c1
InChIKey: WRUAHFQBYNBLLM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 468.56, ALogP 4.95, HBA 6, HBD 0, PSA 67.79, QED 0.41
Compound (SMILES): COc1ccc2nccc(C3CN(C4CCN(Cc5ccc6ccccc6c5)CC4)C(=O)O3)c2c1
InChIKey: CXPWIZLGIZBSFJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 467.57, ALogP 5.55, HBA 5, HBD 0, PSA 54.9, QED 0.38
Compound (SMILES): COc1ccc2nccc(C3CN(C4CCN(C)CC4)C(=O)O3)c2c1
InChIKey: OUEKPUPPUYNXRE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 < 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.41, ALogP 2.83, HBA 5, HBD 0, PSA 54.9, QED 0.86
Compound (SMILES): CCCCCCN1CCC(N2CC(c3ccnc4ccc(OC)cc34)OC2=O)CC1
InChIKey: PSSYDOSVEYFXCT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.55, ALogP 4.78, HBA 5, HBD 0, PSA 54.9, QED 0.59
Compound (SMILES): COc1ccc2nccc(C3CN(C4CCN(CC5CCCCC5)CC4)C(=O)O3)c2c1
InChIKey: QYDKOWROHHZSPY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 423.56, ALogP 4.78, HBA 5, HBD 0, PSA 54.9, QED 0.69
Compound (SMILES): COc1ccc2nccc(C3CN(C4CCN(Cc5ccccc5)CC4)C(=O)O3)c2c1
InChIKey: LLIDEMDMIYDCFB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.51, ALogP 4.4, HBA 5, HBD 0, PSA 54.9, QED 0.62
Compound (SMILES): COc1ccc2nccc(C3CN(C4CCN(CCCc5ccccc5)CC4)C(=O)O3)c2c1
InChIKey: IIODDFVDNAPMCZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 445.56, ALogP 4.83, HBA 5, HBD 0, PSA 54.9, QED 0.52
Compound (SMILES): COc1ccc2nccc(C3CN(C4CCN(Cc5ccc(Cl)cc5)CC4)C(=O)O3)c2c1
InChIKey: PYKMCNKQAJEMGI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 451.95, ALogP 5.05, HBA 5, HBD 0, PSA 54.9, QED 0.54
Compound (SMILES): COc1ccc2nccc(C3CN(C4CCN(Cc5cccc(Cl)c5)CC4)C(=O)O3)c2c1
InChIKey: ZBEZRCJKLIAIJX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 451.95, ALogP 5.05, HBA 5, HBD 0, PSA 54.9, QED 0.54
Compound (SMILES): COc1ccc2nccc(C3CN(C4CCN(Cc5ccccc5Cl)CC4)C(=O)O3)c2c1
InChIKey: VARBXSDNTGNEBA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 < 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 451.95, ALogP 5.05, HBA 5, HBD 0, PSA 54.9, QED 0.54
Compound (SMILES): NCc1cc(-n2ccnc2)cc2[nH]c(-c3ccc[nH]c3=O)nc12
InChIKey: HFMPNPBNYYLENU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 306.33, ALogP 1.56, HBA 5, HBD 3, PSA 105.38, QED 0.53
Compound (SMILES): COc1ccc(CN2CCC(N3CC(c4ccnc5ccc(OC)cc45)OC3=O)CC2)cc1
InChIKey: QPSAYNQDLOGFNA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 447.54, ALogP 4.41, HBA 6, HBD 0, PSA 64.13, QED 0.56
Compound (SMILES): CNCc1cc(-n2ccnc2)cc2[nH]c(-c3ccc[nH]c3=O)nc12
InChIKey: COXCSUPGPAHZLB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 320.36, ALogP 1.82, HBA 5, HBD 3, PSA 91.39, QED 0.53
Compound (SMILES): O=c1[nH]cccc1-c1nc2c(CN3CCNCC3)cc(-n3ccnc3)cc2[nH]1
InChIKey: XEGNAIIVYNDARN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 375.44, ALogP 1.51, HBA 6, HBD 3, PSA 94.63, QED 0.5
Compound (SMILES): CCN(Cc1cc(-n2ccnc2)cc2[nH]c(-c3ccc[nH]c3=O)nc12)c1ncc[nH]1
InChIKey: UBJXIKFQDFZFGD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 400.45, ALogP 2.85, HBA 6, HBD 3, PSA 111.28, QED 0.41
Compound (SMILES): O=c1[nH]cccc1-c1nc2c(CNCc3ccccc3)cc(-n3ccnc3)cc2[nH]1
InChIKey: DQYNJCLLBYPLKC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 396.45, ALogP 3.39, HBA 5, HBD 3, PSA 91.39, QED 0.41
Compound (SMILES): COc1ccc2nccc(C3CN(C4CCN(Cc5ccc(C#N)cc5)CC4)C(=O)O3)c2c1
InChIKey: LZRXJGYRQJPRJM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.52, ALogP 4.27, HBA 6, HBD 0, PSA 78.69, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cc[n+]([O-])cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: PDLKKPWJIQINFZ-GQHROEFJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 687.75, ALogP -3.01, HBA 10, HBD 9, PSA 276.22, QED 0.05
Compound (SMILES): O=c1[nH]cccc1-c1nc2c(CNCc3cccnc3)cc(-n3ccnc3)cc2[nH]1
InChIKey: XLJIJALJWOLGLG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 397.44, ALogP 2.79, HBA 6, HBD 3, PSA 104.28, QED 0.41
Compound (SMILES): CN(Cc1cc(-n2ccnc2)cc2[nH]c(-c3ccc[nH]c3=O)nc12)c1ccccc1
InChIKey: QOLVLWMACWHGMP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 396.45, ALogP 3.74, HBA 5, HBD 2, PSA 82.6, QED 0.47
Compound (SMILES): COc1ccc2nccc(C3CN(C4CCN(Cc5ccc(Br)cc5)CC4)C(=O)O3)c2c1
InChIKey: HWCDHOIKZOMDSX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.41, ALogP 5.16, HBA 5, HBD 0, PSA 54.9, QED 0.49
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccc(Cl)cc4)cc[nH]c3=O)nc12
InChIKey: NOTYZJDDBQLRNQ-SFHVURJKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 474.95, ALogP 4.08, HBA 6, HBD 4, PSA 111.62, QED 0.28
Compound (SMILES): COc1ccc2nccc(C3CN(C4CCN(Cc5ccc(-c6ccccc6)cc5)CC4)C(=O)O3)c2c1
InChIKey: YTHZHYKZFKMXRA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 < 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 493.61, ALogP 6.07, HBA 5, HBD 0, PSA 54.9, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cccc(C(N)=O)c1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: LGORGTYVVSKEOB-KXJTVXFKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 713.79, ALogP -2.54, HBA 10, HBD 10, PSA 292.37, QED 0.07
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccc(F)cc4)cc[nH]c3=O)nc12
InChIKey: DMHLJCWAJKWOPH-SFHVURJKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 458.5, ALogP 3.57, HBA 6, HBD 4, PSA 111.62, QED 0.3
Compound (SMILES): COc1ccc(C[C@@H](CO)Nc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)cc1
InChIKey: YMNYMZKUEWAODC-SFHVURJKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 470.53, ALogP 3.44, HBA 7, HBD 4, PSA 120.85, QED 0.28
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccc(OC(C)(C)C)cc4)cc[nH]c3=O)nc12
InChIKey: ISLISIZRZPCWKZ-FQEVSTJZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 512.61, ALogP 4.61, HBA 7, HBD 4, PSA 120.85, QED 0.24
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: OCIDAPABHMBEIS-VVPQYXBXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 741.84, ALogP -1.93, HBA 10, HBD 10, PSA 292.37, QED 0.07
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4cccc(C(F)(F)F)c4)cc[nH]c3=O)nc12
InChIKey: YCJVNYHHFWWKMJ-SFHVURJKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 508.5, ALogP 4.45, HBA 6, HBD 4, PSA 111.62, QED 0.26
Compound (SMILES): COc1ccc2nccc(C3CN(C4CCN(Cc5ccc(C)c(C)c5)CC4)C(=O)O3)c2c1
InChIKey: DBMAUWVASVSMOE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 445.56, ALogP 5.02, HBA 5, HBD 0, PSA 54.9, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc2nc(N)sc2c1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: XSYMBKQKMSKFJU-LEKCGIOJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 742.86, ALogP -1.45, HBA 12, HBD 10, PSA 288.19, QED 0.07
Compound (SMILES): COc1ccc2nccc(C3CN(C4CCN(Cc5ccc(Cl)c(Cl)c5)CC4)C(=O)O3)c2c1
InChIKey: UPBONKUQKKQLND-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 486.4, ALogP 5.71, HBA 5, HBD 0, PSA 54.9, QED 0.46
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4cccc([N+](=O)[O-])c4)cc[nH]c3=O)nc12
InChIKey: BKRGYNTUUTUYRH-KRWDZBQOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 485.5, ALogP 3.34, HBA 8, HBD 4, PSA 154.76, QED 0.19
Compound (SMILES): COc1ccc2nccc(C3CN(C4CCN(C(=O)c5ccc(Cl)c(Cl)c5)CC4)C(=O)O3)c2c1
InChIKey: XINSEQKDTJNMSQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 500.38, ALogP 5.35, HBA 5, HBD 0, PSA 71.97, QED 0.48
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc2nc(N)sc2c1)C(=O)O
InChIKey: NQZMBRNFTRPOCP-PWZKMPOXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 643.79, ALogP 0.42, HBA 10, HBD 7, PSA 218.63, QED 0.11
Compound (SMILES): COc1ccc2nccc(C3CN(C4CCN(S(=O)(=O)c5ccc(Cl)c(Cl)c5)CC4)C(=O)O3)c2c1
InChIKey: CYWUOUYBLQTFGG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 < 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 536.44, ALogP 4.9, HBA 6, HBD 0, PSA 89.04, QED 0.46
Compound (SMILES): COc1cccc(C[C@@H](CO)Nc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)c1
InChIKey: DWUXHUDKWGZKDK-SFHVURJKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1 receptor
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 470.53, ALogP 3.44, HBA 7, HBD 4, PSA 120.85, QED 0.28