lovingscience/chembl-v37-raw-activities huggingface dataset:
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [35S]GTP-gamma-S from human S1P3 receptor expressed in CHO cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 10 nM (pChEMBL 8)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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 = 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(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 = 11 nM (pChEMBL 7.960000038146973)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human 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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 18 nM (pChEMBL 7.75)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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 = 5 nM (pChEMBL 8.300000190734863)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
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 = 3 nM (pChEMBL 8.520000457763672)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 10 nM (pChEMBL 8)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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 strand transfer activity
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
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 strand transfer activity
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
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 strand transfer activity
Measurement: IC50 = 44200 nM (pChEMBL 4.360000133514404)
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 strand transfer activity
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.35, ALogP 2.35, HBA 8, HBD 1, PSA 112.27, QED 0.64
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta 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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 10 nM (pChEMBL 8)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta 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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 1 nM (pChEMBL 9)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 741.84, ALogP -1.93, HBA 10, HBD 10, PSA 292.37, QED 0.07
Compound (SMILES): COc1ccc2nccc(C3CN(C4CCN(Cc5ccc(C)c(C)c5)CC4)C(=O)O3)c2c1
InChIKey: DBMAUWVASVSMOE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 1 nM (pChEMBL 9)
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 Th2 cells assessed as I309 mediated migration by chemotaxis assay
Measurement: IC50 = 100 nM (pChEMBL 7)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 38.4 nM (pChEMBL 7.420000076293945)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 74.7 nM (pChEMBL 7.130000114440918)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
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: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: inhibitory activity was evaluated against chymase from human heart.
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
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: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human neutrophil cathepsin G
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
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: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.43, ALogP 4.17, HBA 5, HBD 0, PSA 43.6, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: CFUDBEWJWALWEI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 395.44, ALogP 3.8, HBA 5, HBD 1, PSA 85.6, QED 0.56
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: RRRMRJSUUORMPE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 517.4, ALogP 5.53, HBA 5, HBD 1, PSA 85.6, QED 0.35
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccc(-c4ccccc4)cc3)c2c1
InChIKey: POMCERGJMULPOH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 457.51, ALogP 5.16, HBA 5, HBD 1, PSA 85.6, QED 0.38
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: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 507.65, ALogP 6.87, HBA 5, HBD 1, PSA 85.6, QED 0.28
Compound (SMILES): CCCc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: RBBNVYWJKJXKAJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 423.49, ALogP 4.45, HBA 5, HBD 1, PSA 85.6, QED 0.47
Compound (SMILES): CCCCCCCCc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: VALVUQVVKIETHX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 493.63, ALogP 6.4, HBA 5, HBD 1, PSA 85.6, QED 0.23
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccc(Cl)cc3)c2c1
InChIKey: HAWPNNNMKONTBI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 415.85, ALogP 4.15, HBA 5, HBD 1, PSA 85.6, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cc(F)cc(F)c3)c2c1
InChIKey: OGQZMLOPDSCEAL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 417.39, ALogP 3.77, HBA 5, HBD 1, PSA 85.6, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccccc3Br)c2c1
InChIKey: LGKHXEPZJVGRCP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460.31, ALogP 4.26, HBA 5, HBD 1, PSA 85.6, QED 0.48
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c2c1
InChIKey: UWDXUXSHFXKFMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.41, ALogP 3.4, HBA 7, HBD 1, PSA 128.74, QED 0.37
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: LVYIDHZDGXAAGB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 353.46, ALogP 5.62, HBA 3, HBD 1, PSA 51.46, QED 0.48
Compound (SMILES): CCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: NRQVCAPJPIGXGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 367.49, ALogP 6.01, HBA 3, HBD 1, PSA 51.46, QED 0.42
Compound (SMILES): CCCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: RMTDSWBVIRVIRY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.52, ALogP 6.4, HBA 3, HBD 1, PSA 51.46, QED 0.37
Compound (SMILES): O=C(O)COc1ccc2c(c1)[nH]c1ccccc12
InChIKey: DBTXBCCOKOKVMR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 241.25, ALogP 2.78, HBA 2, HBD 2, PSA 62.32, QED 0.74
Compound (SMILES): C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IZAOBRWCUGOKNH-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 511.95, ALogP 6.12, HBA 3, HBD 1, PSA 74.68, QED 0.38
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@@H](CC(=O)O)N[C@H]2CCC[C@H]3CC[C@H](C1=O)N3C2=O
InChIKey: MYSBVCKSODARFZ-BTFPBAQTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]-echistatin from alphavbeta3 integrin receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 479.54, ALogP -2.22, HBA 7, HBD 7, PSA 206.81, QED 0.12
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC(=O)O)C(=O)NCc2ccccc2)cc1
InChIKey: MSQLFXAZWBPSHR-KMDXXIMOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-v-beta-3 receptor-mediated human SK-MEL-24 cell adhesion to fibronectin by fluorimetry
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 629.74, ALogP 0.17, HBA 7, HBD 7, PSA 223.88, QED 0.08
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)NCc2ccccc2)cc1
InChIKey: MSQLFXAZWBPSHR-HJOGWXRNSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-v-beta-3 receptor-mediated human SK-MEL-24 cell adhesion to fibronectin by fluorimetry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 629.74, ALogP 0.17, HBA 7, HBD 7, PSA 223.88, QED 0.08
Compound (SMILES): N=C(N)NCCCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCc1ccccc1
InChIKey: JTVISWUXVOHMNE-JKSUJKDBSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-v-beta-3 receptor-mediated human SK-MEL-24 cell adhesion to fibronectin by fluorimetry
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 446.51, ALogP -0.48, HBA 5, HBD 6, PSA 177.71, QED 0.15
Compound (SMILES): N=C(N)NCCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCc1ccccc1
InChIKey: YFCCWVIHHLHNTP-LSDHHAIUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-v-beta-3 receptor-mediated human SK-MEL-24 cell adhesion to fibronectin by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.48, ALogP -0.87, HBA 5, HBD 6, PSA 177.71, QED 0.21
Compound (SMILES): N=C(N)NCCCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCc1ccccc1
InChIKey: VTDXGQDKFLGIOX-DLBZAZTESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-v-beta-3 receptor-mediated human SK-MEL-24 cell adhesion to fibronectin by fluorimetry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 460.54, ALogP -0.09, HBA 5, HBD 6, PSA 177.71, QED 0.14
Compound (SMILES): N=C(N)NCCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCc1ccccc1
InChIKey: HDLVNFUNYDOPBZ-JKSUJKDBSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-v-beta-3 receptor-mediated human SK-MEL-24 cell adhesion to fibronectin by fluorimetry
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 446.51, ALogP -0.48, HBA 5, HBD 6, PSA 177.71, QED 0.2
Compound (SMILES): CCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)CCCNC(=N)N
InChIKey: DFCAPEGNNCDDRO-NWDGAFQWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-v-beta-3 receptor-mediated human SK-MEL-24 cell adhesion to fibronectin by fluorimetry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.46, ALogP -1.27, HBA 5, HBD 6, PSA 177.71, QED 0.14
Compound (SMILES): N=C(N)NCCCC(=O)N1CCC[C@@H]1C(=O)NCCC(=O)O
InChIKey: YQCSTHXOFOEQEB-SECBINFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-v-beta-3 receptor-mediated human SK-MEL-24 cell adhesion to fibronectin by fluorimetry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 313.36, ALogP -1.17, HBA 4, HBD 5, PSA 148.61, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: SSQXWSYTLDJJAP-CYDGBPFRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-v-beta-3 receptor-mediated human SK-MEL-24 cell adhesion to fibronectin by fluorimetry
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 590.55, ALogP -5.65, HBA 10, HBD 12, PSA 339.53, QED 0.04
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: CFUDBEWJWALWEI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 395.44, ALogP 3.8, HBA 5, HBD 1, PSA 85.6, QED 0.56
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: RRRMRJSUUORMPE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 517.4, ALogP 5.53, HBA 5, HBD 1, PSA 85.6, QED 0.35
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccc(-c4ccccc4)cc3)c2c1
InChIKey: POMCERGJMULPOH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.51, ALogP 5.16, HBA 5, HBD 1, PSA 85.6, QED 0.38
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: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 507.65, ALogP 6.87, HBA 5, HBD 1, PSA 85.6, QED 0.28
Compound (SMILES): CCCc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: RBBNVYWJKJXKAJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 423.49, ALogP 4.45, HBA 5, HBD 1, PSA 85.6, QED 0.47
Compound (SMILES): CCCCCCCCc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: VALVUQVVKIETHX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 493.63, ALogP 6.4, HBA 5, HBD 1, PSA 85.6, QED 0.23
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccc(Cl)cc3)c2c1
InChIKey: HAWPNNNMKONTBI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 415.85, ALogP 4.15, HBA 5, HBD 1, PSA 85.6, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cc(F)cc(F)c3)c2c1
InChIKey: OGQZMLOPDSCEAL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 417.39, ALogP 3.77, HBA 5, HBD 1, PSA 85.6, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccccc3Br)c2c1
InChIKey: LGKHXEPZJVGRCP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460.31, ALogP 4.26, HBA 5, HBD 1, PSA 85.6, QED 0.48
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c2c1
InChIKey: UWDXUXSHFXKFMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 426.41, ALogP 3.4, HBA 7, HBD 1, PSA 128.74, QED 0.37