lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3CN(C(=O)c4cccnc4)CC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: VDZXMXGMCNRNLP-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
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: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
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: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
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 nM (pChEMBL 8.149999618530273)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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 = 2.3 nM (pChEMBL 8.640000343322754)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
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 = 4 nM (pChEMBL 8.399999618530273)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 410.56, ALogP 3.76, HBA 5, HBD 0, PSA 34.17, QED 0.65
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
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 mediated-disintegration activity
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
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 mediated-disintegration activity
Measurement: IC50 = 81400 nM (pChEMBL 4.090000152587891)
Descriptors: MW 358.35, ALogP 2.93, HBA 7, HBD 0, PSA 95.95, QED 0.6
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa 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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa 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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa 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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa 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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 610.71, ALogP -0.15, HBA 7, HBD 7, PSA 222.81, QED 0.13
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 611.73, ALogP 0.32, 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)[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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa 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): 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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 713.79, ALogP -2.54, HBA 10, HBD 10, PSA 292.37, QED 0.07
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 741.84, ALogP -1.93, HBA 10, HBD 10, PSA 292.37, QED 0.07
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 742.86, ALogP -1.45, HBA 12, HBD 10, PSA 288.19, QED 0.07
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 643.79, ALogP 0.42, HBA 10, HBD 7, PSA 218.63, QED 0.11
Compound (SMILES): COc1ccc2nccc([C@@H]3CN(C4CCN(Cc5cc6ccccc6[nH]5)CC4)C(=O)O3)c2c1
InChIKey: CUWYXEKZVGDQDJ-SANMLTNESA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human recombinant CCR8 expressed in HUT78 cells assessed as I309-mediated migration by chemotaxis assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 456.55, ALogP 4.88, HBA 5, HBD 1, PSA 70.69, QED 0.46
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN(C)CCc1ccccc1C3
InChIKey: AGZPZBJIQLGGOQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 320.44, ALogP 3.8, HBA 2, HBD 1, PSA 28.26, QED 0.74
Compound (SMILES): CN1CCc2ccccc2Cc2[nH]c3ccc(O)cc3c2CC1
InChIKey: UPTHGVUSCNDAPF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 306.41, ALogP 3.49, HBA 2, HBD 2, PSA 39.26, QED 0.67
Compound (SMILES): COc1ccc2c(c1)CCN(C)CCc1c([nH]c3ccccc13)C2
InChIKey: DKYKQBWPYFTZHN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 1135 nM (pChEMBL 5.949999809265137)
Descriptors: MW 320.44, ALogP 3.8, HBA 2, HBD 1, PSA 28.26, QED 0.74
Compound (SMILES): CN1CCc2cc(O)ccc2Cc2[nH]c3ccccc3c2CC1
InChIKey: LXEDLNSPOBVDQV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 306.41, ALogP 3.49, HBA 2, HBD 2, PSA 39.26, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c1c(n2C)Cc2ccccc2CCN(C)CC1
InChIKey: PZOVIFGFKIPBAC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 334.46, ALogP 3.81, HBA 3, HBD 0, PSA 17.4, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C1CCNC(=N)N1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: MRXDGVXSWIXTQL-HYHFHBMOSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 9.36 nM (pChEMBL 8.029999732971191)
Descriptors: MW 607.71, ALogP 0.69, HBA 6, HBD 8, PSA 201.61, QED 0.14
Compound (SMILES): COc1ccc(Cl)cc1CC1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIKey: SOSJFTNPSZEBHV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.34, ALogP 2.51, HBA 5, HBD 1, PSA 92.78, QED 0.75
Compound (SMILES): c1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIKey: SVEGGFBAMCRNEL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 332.43, ALogP 4.17, HBA 5, HBD 0, PSA 43.6, QED 0.41
Compound (SMILES): CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1
InChIKey: DWPQODZAOSWNHB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 266.69, ALogP 1.29, HBA 3, HBD 2, PSA 73.8, QED 0.8
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccc(O)cc2)nc1N
InChIKey: VVFRJCXNTHXSOG-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 287.32, ALogP 3.58, HBA 4, HBD 2, PSA 82.93, QED 0.75
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)c2c([nH]c1=O)-c1ccccc1OC2
InChIKey: ORBJBHORENRNCH-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.76, ALogP 4.13, HBA 3, HBD 1, PSA 65.88, QED 0.73
Compound (SMILES): N#Cc1c(-c2ccccc2Cl)c2c([nH]c1=O)-c1ccccc1OC2
InChIKey: SGRUPDAVNVZWDX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 334.76, ALogP 4.13, HBA 3, HBD 1, PSA 65.88, QED 0.73
Compound (SMILES): N#Cc1c(-c2ccncc2)c2c([nH]c1=O)-c1ccccc1OC2
InChIKey: GXUJILPZVBWOIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 kinase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.31, ALogP 2.87, HBA 4, HBD 1, PSA 78.77, QED 0.75
Compound (SMILES): Clc1ccc(C2CNCc3cc(OCCCN4CCCCC4)ncc32)cc1Cl
InChIKey: RTXNVJXREKUAHX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Kd = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 420.38, ALogP 4.88, HBA 4, HBD 1, PSA 37.39, QED 0.68
Compound (SMILES): CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: HFOWUCXCCMJFIB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Kd = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 434.41, ALogP 5.22, HBA 4, HBD 0, PSA 28.6, QED 0.58
Compound (SMILES): Clc1ccc(C2CNCc3cc(OCCCN4CCCCC4)ncc32)cc1
InChIKey: PSPXVYVVQAMREV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Kd = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 385.94, ALogP 4.22, HBA 4, HBD 1, PSA 37.39, QED 0.76
Compound (SMILES): Clc1ccccc1C1CNCc2cc(OCCCN3CCCCC3)ncc21
InChIKey: KIFGUYTXOHEXTE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Kd = 1.047 nM (pChEMBL 8.979999542236328)
Descriptors: MW 385.94, ALogP 4.22, HBA 4, HBD 1, PSA 37.39, QED 0.76
Compound (SMILES): CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2cccc(Cl)c2)C1
InChIKey: GQEPEMYIRJCODM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Kd = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 399.97, ALogP 4.57, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)c(C(C)C)c1
InChIKey: HIBABEJMUKTQOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta38 formation by LPECL assay
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 507.65, ALogP 6.87, HBA 5, HBD 1, PSA 85.6, QED 0.28
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: LVYIDHZDGXAAGB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 353.46, ALogP 5.62, HBA 3, HBD 1, PSA 51.46, QED 0.48
Compound (SMILES): CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2ccc(Cl)c(F)c2)C1
InChIKey: PJDNBOOJSSZQPJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Kd = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 417.96, ALogP 4.71, HBA 4, HBD 0, PSA 28.6, QED 0.64
Compound (SMILES): COc1cccc(C2CN(C)Cc3cc(OCCCN4CCCCC4)ncc32)c1
InChIKey: FINNTOGAVZWNGL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Kd = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 395.55, ALogP 3.92, HBA 5, HBD 0, PSA 37.83, QED 0.66
Compound (SMILES): COc1ccc(C2CNCc3cc(OCCCN4CCCCC4)ncc32)cc1
InChIKey: OQGUTEKSOMCPOG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Kd = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 381.52, ALogP 3.58, HBA 5, HBD 1, PSA 46.62, QED 0.74
Compound (SMILES): CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: ULLPKOZNMAWTIP-RXAJHBGNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.97, ALogP 3.74, HBA 4, HBD 1, PSA 72.47, QED 0.75
Compound (SMILES): CCS(=O)(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C(C)(C)Oc1ccc(F)cc1Cl)C(C3)C2
InChIKey: BPIBIOIIJZPFME-TXBRZDKCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458, ALogP 4.13, HBA 4, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(=O)(=O)CC(N)=O)(C3)C2
InChIKey: PEERJNNYPXHLDJ-JPWRKOPWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.99, ALogP 2.6, HBA 5, HBD 2, PSA 115.56, QED 0.61
Compound (SMILES): CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2ccc(F)cc2)C1
InChIKey: LWZLGSJIXYLYMG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Kd = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 383.51, ALogP 4.05, HBA 4, HBD 0, PSA 28.6, QED 0.7
Compound (SMILES): CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(=O)(=O)CCCN1CCOCC1)(C3)C2
InChIKey: HVKZAAMCWANHEW-GIHQTTFSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 557.13, ALogP 3.84, HBA 6, HBD 1, PSA 84.94, QED 0.5
Compound (SMILES): CC(C)(Oc1ccccc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: BOJWTWDRXNJANH-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.98, ALogP 3.61, HBA 4, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): CC(C)(Oc1cccc(Cl)c1)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: ALYTWLIPCNGVIJ-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.98, ALogP 3.61, HBA 4, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: RSHUECPBXOMFTQ-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.98, ALogP 3.61, HBA 4, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): CC(C)(Oc1ccccc1C(F)(F)F)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: HFZMOPIOWUPSSE-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.53, ALogP 3.97, HBA 4, HBD 1, PSA 72.47, QED 0.72
Compound (SMILES): COc1cc(F)ccc1OC(C)(C)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: OXJFVFXQQOZVHD-TXBRZDKCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.55, ALogP 3.1, HBA 5, HBD 1, PSA 81.7, QED 0.74
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1F)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: AGGRAAZXMDOZHP-RXAJHBGNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.97, ALogP 3.74, HBA 4, HBD 1, PSA 72.47, QED 0.75
Compound (SMILES): CC(C)(Oc1ccccc1)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: RJFGXRMIXRFUOJ-UMTQXKRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.52, ALogP 2.2, HBA 4, HBD 2, PSA 98.49, QED 0.8
Compound (SMILES): CC(C)(Oc1ccccc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: IKXWOMITWYKYSN-OQZFIPPTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.97, ALogP 2.85, HBA 4, HBD 2, PSA 98.49, QED 0.76
Compound (SMILES): CC(C)(Oc1cccc(Cl)c1)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: ZZXWSNKEDMSRRS-OQZFIPPTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.97, ALogP 2.85, HBA 4, HBD 2, PSA 98.49, QED 0.76
Compound (SMILES): CNS(=O)(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(C3)C2
InChIKey: LAWOOLSGJUVOSC-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.99, ALogP 3.11, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): CN(C)S(=O)(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(C3)C2
InChIKey: VJHGNFUYSRHHAB-IDNYSXLCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 455.02, ALogP 3.45, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2)c1ccccc1
InChIKey: NNKZNDAYDMLMIA-UMTQXKRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.52, ALogP 2.32, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CC(C)(Oc1ccccc1OC(F)(F)F)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: KBPAWKAPWANKIO-OQZFIPPTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.52, ALogP 3.09, HBA 5, HBD 2, PSA 107.72, QED 0.66
Compound (SMILES): CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: SKQLNVOBAKAAKC-LURQHNEFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.96, ALogP 2.99, HBA 4, HBD 2, PSA 98.49, QED 0.73
Compound (SMILES): CC(C)(Oc1c(Cl)cc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: VUGLQUSKDGVICM-LBZAOVANSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.4, ALogP 3.64, HBA 4, HBD 2, PSA 98.49, QED 0.67
Compound (SMILES): CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2ccccc2)C1
InChIKey: PLWLFZZWHZBABG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Kd = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 365.52, ALogP 3.91, HBA 4, HBD 0, PSA 28.6, QED 0.73
Compound (SMILES): c1ccc(C2CNCc3cc(OCCCN4CCCCC4)ncc32)cc1
InChIKey: UFTSHWLSGKIRED-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Kd = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 351.49, ALogP 3.57, HBA 4, HBD 1, PSA 37.39, QED 0.81
Compound (SMILES): CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2ccccc2F)C1
InChIKey: NSQUWNMLCJNORP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Kd = 1.047 nM (pChEMBL 8.979999542236328)
Descriptors: MW 383.51, ALogP 4.05, HBA 4, HBD 0, PSA 28.6, QED 0.7
Compound (SMILES): CCN(CC)CCCOc1cc2c(cn1)C(c1ccc(Cl)c(Cl)c1)CNC2
InChIKey: JQKPNPNQXMEIDL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Kd = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 408.37, ALogP 4.73, HBA 4, HBD 1, PSA 37.39, QED 0.64
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: MEKFEFJATTVXSH-OQZFIPPTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.97, ALogP 2.85, HBA 4, HBD 2, PSA 98.49, QED 0.76
Compound (SMILES): CCN(CC)CCCOc1cc2c(cn1)C(c1ccccc1)CN(C)C2
InChIKey: MVPLENCWDAZKFW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Kd = 0.6607 nM (pChEMBL 9.180000305175781)
Descriptors: MW 353.51, ALogP 3.77, HBA 4, HBD 0, PSA 28.6, QED 0.68
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCOCC4)ncc32)cc1
InChIKey: XTZKOGDXCXHQKA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Kd = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 397.52, ALogP 2.77, HBA 6, HBD 0, PSA 47.06, QED 0.67
Compound (SMILES): COc1ccc(C2CNCc3cc(OCC4CCN(C(C)C)CC4)ncc32)cc1
InChIKey: CKIBSEDGQQBNJP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Kd = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 395.55, ALogP 3.82, HBA 5, HBD 1, PSA 46.62, QED 0.81
Compound (SMILES): COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O
InChIKey: INYYVPJSBIVGPH-QHRIQVFBSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 329.4, ALogP 2.02, HBA 5, HBD 1, PSA 59, QED 0.9
Compound (SMILES): O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: SJDACOMXKWHBOW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.34, ALogP 3.38, HBA 3, HBD 3, PSA 69.56, QED 0.68
Compound (SMILES): Cc1cccc2c1NC(=O)C2(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: FABLAHMQSQFDHR-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 331.37, ALogP 3.69, HBA 3, HBD 3, PSA 69.56, QED 0.67
Compound (SMILES): Nc1ncc(-c2cccc(S(N)(=O)=O)c2)c2scc(-c3ccc(F)c(Cl)c3)c12
InChIKey: PILHXMMEJPSZLL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.92, ALogP 4.65, HBA 5, HBD 2, PSA 99.07, QED 0.49
Compound (SMILES): Nc1ncc(-c2cccc(S(N)(=O)=O)c2)c2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: CASSAPBDIVDPCC-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.54, ALogP 6.19, HBA 6, HBD 4, PSA 153.34, QED 0.18