lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C3CCC3)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: HPNQUCWDYHMLQX-WEWMWRJBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 513.1, ALogP 5.05, HBA 4, HBD 1, PSA 52.81, QED 0.59
Compound (SMILES): CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C3CCCC3)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: DYZKLCKHTWVRLI-REUBFRLUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 527.13, ALogP 5.44, HBA 4, HBD 1, PSA 52.81, QED 0.54
Compound (SMILES): CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C3CCCCC3)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: DAFPNLVODHMZSU-GKRYNVPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 541.16, ALogP 5.83, HBA 4, HBD 1, PSA 52.81, QED 0.5
Compound (SMILES): CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)C2CN(Cc3ccccc3)CC2c2ccc(Cl)cc2)CC1
InChIKey: UPSSNSWHMHYASA-UEYYRQBOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 549.13, ALogP 5.7, HBA 4, HBD 1, PSA 52.81, QED 0.41
Compound (SMILES): CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(Cc3ccccc3)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: UPSSNSWHMHYASA-LXQNXJGFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 549.13, ALogP 5.7, HBA 4, HBD 1, PSA 52.81, QED 0.41
Compound (SMILES): CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@H]2CN(Cc3ccccc3)C[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: UPSSNSWHMHYASA-UNRZKBSHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 549.13, ALogP 5.7, HBA 4, HBD 1, PSA 52.81, QED 0.41
Compound (SMILES): CCn1nc(C)c(Br)c1C(=O)NCC(O)(CC1(C)CCCc2ccccc21)C(F)(F)F
InChIKey: DPCWMMYFTXHIPG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 502.38, ALogP 4.68, HBA 4, HBD 2, PSA 67.15, QED 0.6
Compound (SMILES): Cc1c(S(=O)(=O)NCC(O)(CC2(C)CCCc3ccccc32)C(F)(F)F)cnn1-c1ccccc1
InChIKey: AUZUBZUZHSEFBR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 507.58, ALogP 4.44, HBA 5, HBD 2, PSA 84.22, QED 0.5
Compound (SMILES): Cc1c(C(=O)NCC(O)(CC2(C)CCCc3ccccc32)C(F)(F)F)cnn1-c1ccccc1
InChIKey: WKLXPIONPIEMBZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor
Measurement: IC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 471.52, ALogP 4.89, HBA 4, HBD 2, PSA 67.15, QED 0.54
Compound (SMILES): CC1(CC(O)(CNC(=O)c2cnn(-c3ccccc3)c2N)C(F)(F)F)CCCc2ccccc21
InChIKey: GCRLBLALCUKJDG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 472.51, ALogP 4.16, HBA 5, HBD 3, PSA 93.17, QED 0.5
Compound (SMILES): CCC1(CC(O)(CNC(=O)c2cnn(-c3ccccc3)c2N)C(F)(F)F)CCCc2ccccc21
InChIKey: RDHOUXJDBGOXKP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 486.54, ALogP 4.55, HBA 5, HBD 3, PSA 93.17, QED 0.46
Compound (SMILES): CCC1(CC(O)(CNC(=O)c2cnn(-c3ccc(F)cc3)c2N)C(F)(F)F)CCCc2ccccc21
InChIKey: QXRNZFWAVGCOCZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor
Measurement: IC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 504.53, ALogP 4.69, HBA 5, HBD 3, PSA 93.17, QED 0.41
Compound (SMILES): CCC1(CC(O)(CNC(=O)c2cnn(-c3ccc(F)cc3F)c2N)C(F)(F)F)CCCc2ccccc21
InChIKey: JQWWVWSTEMLGBL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor
Measurement: IC50 = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 522.52, ALogP 4.83, HBA 5, HBD 3, PSA 93.17, QED 0.39
Compound (SMILES): Nc1c(C(=O)NCC(O)(CC2(C3CCCC3)CCCc3ccccc32)C(F)(F)F)cnn1-c1ccc(F)cc1F
InChIKey: FLEMAWPZKNFCDI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 562.58, ALogP 5.61, HBA 5, HBD 3, PSA 93.17, QED 0.33
Compound (SMILES): C[C@@](c1ccc(F)cc1F)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: NOUXCOKPRXVTDP-HXUWFJFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: Ki = 700.1 nM (pChEMBL 6.159999847412109)
Descriptors: MW 390.46, ALogP 4.53, HBA 2, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): Nc1c(C(=O)NCC(O)(CC2(c3cc(F)ccc3Cl)CCC2)C(F)(F)F)cnn1-c1ccccc1
InChIKey: RXFVXOJMNXCVDD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor
Measurement: IC50 = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 510.92, ALogP 4.78, HBA 5, HBD 3, PSA 93.17, QED 0.4
Compound (SMILES): C[C@](c1ccc(F)cc1F)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: NOUXCOKPRXVTDP-FQEVSTJZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in HEK293 cells assessed as inhibition of R5050-induced transcriptional activity by GRE-driven luciferase reporter gene assay
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 390.46, ALogP 4.53, HBA 2, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F
InChIKey: NRXSCWKFYGUTJR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor
Measurement: IC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 512.48, ALogP 4.13, HBA 6, HBD 3, PSA 102.4, QED 0.39
Compound (SMILES): C[C@@](c1ccc(F)cc1)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: MIAURGNSNSBTNK-HXUWFJFHSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to human mineralocorticoid receptor
Measurement: Ki = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 372.47, ALogP 4.39, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): C[C@](c1ccc(F)cc1)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: MIAURGNSNSBTNK-FQEVSTJZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to human mineralocorticoid receptor
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 372.47, ALogP 4.39, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)C2C1C1CC[C@@]3(CCC(=O)O3)[C@@]1(C)[C@H]1O[C@@H]21
InChIKey: QBIRIYASLUPKQB-CBHLJOAQSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to human mineralocorticoid receptor
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 414.5, ALogP 2.98, HBA 6, HBD 0, PSA 82.2, QED 0.48
Compound (SMILES): CS(=O)(=O)NCCO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(N3CCCC3)cc2)CC1
InChIKey: ZQEIHNPUVQXSCX-JVWAILMASA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 531.64, ALogP 0.91, HBA 10, HBD 3, PSA 158.38, QED 0.24
Compound (SMILES): Nc1ncnc(N2CCN(C(=O)Nc3ccc(N4CCCC4)cc3)CC2)c1/C=N/OCCN1CCOCC1
InChIKey: LXGKKTUYDGTAKO-NDZAJKAJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 523.64, ALogP 1.7, HBA 10, HBD 2, PSA 124.68, QED 0.3
Compound (SMILES): CC(C)Oc1ccc(NC(=O)N2CCN(c3ncnc(N)c3/C=N/OCC(=O)N3CCOCC3)CC2)cc1
InChIKey: YSBIIYLURIFYDH-WKULSOCRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 526.6, ALogP 1.41, HBA 10, HBD 2, PSA 147.74, QED 0.38
Compound (SMILES): Nc1ncnc(N2CCN(C(=O)Nc3ccc(N4CCCC4)cc3)CC2)c1/C=N/OCC(=O)N1CCOCC1
InChIKey: VVSRSDHTOYITSP-OCSSWDANSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 537.63, ALogP 1.22, HBA 10, HBD 2, PSA 141.75, QED 0.39
Compound (SMILES): CC(C)Oc1ccc(NC(=O)N2CCN(c3ncnc(N)c3/C=N/OCCNS(C)(=O)=O)CC2)cc1
InChIKey: YLBSGKDEDAQNCS-VULFUBBASA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 520.62, ALogP 1.1, HBA 10, HBD 3, PSA 164.37, QED 0.24
Compound (SMILES): CC(C)Oc1ccc(NC(=O)N2CCN(c3ncnc(N)c3/C=N/OCCN3CCOCC3)CC2)cc1
InChIKey: FLUUXEVOJPABTD-STBIYBPSSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 512.62, ALogP 1.88, HBA 10, HBD 2, PSA 130.67, QED 0.29
Compound (SMILES): CC(C)Oc1ccc(NC(=O)N2CCN(c3ncnc(N)c3/C=N/OCCCO)CC2)cc1
InChIKey: GSVDZJPLTIANGP-VULFUBBASA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 457.54, ALogP 1.93, HBA 9, HBD 3, PSA 138.43, QED 0.29
Compound (SMILES): CCO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(OC(C)C)cc2)CC1
InChIKey: JWFSEOYJEMMADT-DHRITJCHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 427.51, ALogP 2.57, HBA 8, HBD 2, PSA 118.2, QED 0.51
Compound (SMILES): CCO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(N3CCCCC3)cc2)CC1
InChIKey: CACKYMFTFHFDNM-JVWAILMASA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 452.56, ALogP 2.77, HBA 8, HBD 2, PSA 112.21, QED 0.51
Compound (SMILES): CCO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(OC3CCC3)nc2)CC1
InChIKey: SYVQNUPNCHEJHR-LGJNPRDNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 440.51, ALogP 2.11, HBA 9, HBD 2, PSA 131.09, QED 0.49
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: BWLUJBRNLJVDMS-LJAQVGFWSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor in E10 cells assessed as inhibition of cAMP production
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 550.66, ALogP 4.83, HBA 4, HBD 2, PSA 97.35, QED 0.49
Compound (SMILES): CC(C)N1C(=O)C(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)CCc2ccccc21
InChIKey: LFTGCGDWACHEGE-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 475.59, ALogP 3.96, HBA 3, HBD 2, PSA 84.99, QED 0.7
Compound (SMILES): O=C(N[C@@H]1CCCCN(CC2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: LWPQGRUYRXAUBV-OAQYLSRUSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 439.56, ALogP 3, HBA 3, HBD 2, PSA 84.99, QED 0.76
Compound (SMILES): Cc1cc(C(=O)O)n[nH]1
InChIKey: WSMQKESQZFQMFW-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in Escherichia coli assessed as H2O2 production from D-serine degradation after 30 mins by fluorescence assay
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 126.11, ALogP 0.42, HBA 2, HBD 2, PSA 65.98, QED 0.57
Compound (SMILES): CCCc1cc(C(=O)O)n[nH]1
InChIKey: QYPSYPPSHXDFLV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 154.17, ALogP 1.06, HBA 2, HBD 2, PSA 65.98, QED 0.68
Compound (SMILES): CC(C)c1cc(C(=O)O)n[nH]1
InChIKey: CHWXKAHFWLSLOQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Inhibition of [3H]-nicotinic acid (20 nM) binding to nicotinic acid receptor in rat spleen membrane.
Measurement: Ki = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 154.17, ALogP 1.23, HBA 2, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): CCCCc1cc(C(=O)O)n[nH]1
InChIKey: ZJTXSGLJNBAMJS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 168.2, ALogP 1.45, HBA 2, HBD 2, PSA 65.98, QED 0.71
Compound (SMILES): CCc1[nH]nc(C(=O)O)c1C
InChIKey: MFNJGDMJKJLUGC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 154.17, ALogP 0.98, HBA 2, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): Cc1[nH]nc(C(=O)O)c1F
InChIKey: GCCITEYZWDUSEN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 144.1, ALogP 0.56, HBA 2, HBD 2, PSA 65.98, QED 0.6
Compound (SMILES): CCc1[nH]nc(C(=O)O)c1F
InChIKey: YHRGYNURXYGNCI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 158.13, ALogP 0.81, HBA 2, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): O=C(O)c1n[nH]c(C2CC2)c1F
InChIKey: HUZXKCFWZDRLJR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 170.14, ALogP 1.12, HBA 2, HBD 2, PSA 65.98, QED 0.7
Compound (SMILES): CCCCc1[nH]nc(C(=O)O)c1F
InChIKey: XEOROSAMECCMBW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 186.19, ALogP 1.59, HBA 2, HBD 2, PSA 65.98, QED 0.75
Compound (SMILES): Cc1[nH]nc(C(=O)O)c1Cl
InChIKey: FWSYEYQXPSSQMV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 160.56, ALogP 1.07, HBA 2, HBD 2, PSA 65.98, QED 0.65
Compound (SMILES): CCCCc1[nH]nc(C(=O)O)c1Br
InChIKey: OAQYEJMWZZYVGR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 247.09, ALogP 2.21, HBA 2, HBD 2, PSA 65.98, QED 0.86
Compound (SMILES): c1cc(-c2nnn[nH]2)n[nH]1
InChIKey: ZKKOBFZVLCTUJW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 136.12, ALogP -0.41, HBA 4, HBD 2, PSA 83.14, QED 0.56
Compound (SMILES): Cc1cc(-c2nnn[nH]2)n[nH]1
InChIKey: WATUROZKWWQBIB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 150.15, ALogP -0.1, HBA 4, HBD 2, PSA 83.14, QED 0.59
Compound (SMILES): CCCc1cc(-c2nnn[nH]2)n[nH]1
InChIKey: FQGVBFKPIPPKKG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 178.2, ALogP 0.54, HBA 4, HBD 2, PSA 83.14, QED 0.72
Compound (SMILES): CC(C)c1cc(-c2nnn[nH]2)n[nH]1
InChIKey: HEPHDXKADNILNS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 178.2, ALogP 0.71, HBA 4, HBD 2, PSA 83.14, QED 0.71
Compound (SMILES): c1c(-c2nnn[nH]2)n[nH]c1C1CC1
InChIKey: YVHLABWFQBTHDO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 176.18, ALogP 0.47, HBA 4, HBD 2, PSA 83.14, QED 0.7
Compound (SMILES): CCCCc1cc(-c2nnn[nH]2)n[nH]1
InChIKey: QNAMAHPSRMVTQM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 192.23, ALogP 0.93, HBA 4, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): Cc1[nH]nc(-c2nnn[nH]2)c1F
InChIKey: ZYFGAKOCORYXGO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 168.13, ALogP 0.04, HBA 4, HBD 2, PSA 83.14, QED 0.63
Compound (SMILES): CCc1[nH]nc(-c2nnn[nH]2)c1F
InChIKey: FEFHEDFJDBRZPS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 182.16, ALogP 0.29, HBA 4, HBD 2, PSA 83.14, QED 0.7
Compound (SMILES): Fc1c(-c2nnn[nH]2)n[nH]c1C1CC1
InChIKey: IALMENDAOFEPFH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 194.17, ALogP 0.61, HBA 4, HBD 2, PSA 83.14, QED 0.73
Compound (SMILES): CCCCc1[nH]nc(-c2nnn[nH]2)c1F
InChIKey: YFEIFJKYDFKYSN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 210.22, ALogP 1.07, HBA 4, HBD 2, PSA 83.14, QED 0.79
Compound (SMILES): O=C(N[C@@H]1CCCCN(Cc2ccccc2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: MAQZXNCFGWOTSM-XMMPIXPASA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 475.59, ALogP 3.79, HBA 3, HBD 2, PSA 84.99, QED 0.71
Compound (SMILES): O=C(N[C@H]1CCCCN(Cc2ccccc2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: MAQZXNCFGWOTSM-DEOSSOPVSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 475.59, ALogP 3.79, HBA 3, HBD 2, PSA 84.99, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)CN1C(=O)C(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)CCCC1c1ccccc1
InChIKey: FFKJRZZAQCOLKI-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 1993 nM (pChEMBL 5.699999809265137)
Descriptors: MW 575.71, ALogP 4.67, HBA 5, HBD 2, PSA 111.29, QED 0.5
Compound (SMILES): O=C(CCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NDGYHTJSFXYWDD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE by Ellman's method
Measurement: IC50 = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 506.69, ALogP 7.19, HBA 5, HBD 2, PSA 66.91, QED 0.22
Compound (SMILES): O=C(NCCNc1c2c(nc3ccccc13)CCCC2)C(=O)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: WLFOCPXAEKVJHV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE by Ellman's method
Measurement: IC50 = 6.65 nM (pChEMBL 8.180000305175781)
Descriptors: MW 536.68, ALogP 4.3, HBA 6, HBD 4, PSA 108.04, QED 0.2
Compound (SMILES): c1ccc2c(NCCOCCOCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: YIEHIIKZXHJHAT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE by Ellman's method
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 510.68, ALogP 6.1, HBA 6, HBD 2, PSA 68.3, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)CN1C(=O)[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)CCC[C@H]1c1ccccc1
InChIKey: FFKJRZZAQCOLKI-SVBPBHIXSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 575.71, ALogP 4.67, HBA 5, HBD 2, PSA 111.29, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)CN1C(=O)[C@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)CCC[C@@H]1c1ccccc1
InChIKey: FFKJRZZAQCOLKI-KAYWLYCHSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 575.71, ALogP 4.67, HBA 5, HBD 2, PSA 111.29, QED 0.5
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](c2ccccc2)N(CC2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: PORPTQSGGWNOJX-KAYWLYCHSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 515.66, ALogP 4.74, HBA 3, HBD 2, PSA 84.99, QED 0.6
Compound (SMILES): O=C(NC1CCC(c2ccccc2)CN(CC2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: RUEPQTQOKXMCFR-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 515.66, ALogP 4.39, HBA 3, HBD 2, PSA 84.99, QED 0.62
Compound (SMILES): O=C(N[C@H]1CC[C@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: RUEPQTQOKXMCFR-HOFKKMOUSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 5828 nM (pChEMBL 5.230000019073486)
Descriptors: MW 515.66, ALogP 4.39, HBA 3, HBD 2, PSA 84.99, QED 0.62
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: RUEPQTQOKXMCFR-YIXXDRMTSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 515.66, ALogP 4.39, HBA 3, HBD 2, PSA 84.99, QED 0.62
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1
InChIKey: CLPPWVGSNJNGGK-XNMGPUDCSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.67, ALogP 4.37, HBA 4, HBD 2, PSA 90.44, QED 0.5
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIKey: GKEYVYYYUKUCAC-LEAFIULHSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 529.69, ALogP 4.44, HBA 3, HBD 2, PSA 84.99, QED 0.6
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(n2nc(-c3ccccc3)[nH]c2=O)CC1
InChIKey: ANPOMVNSKAJOBS-AOYPEHQESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 528.66, ALogP 3.77, HBA 5, HBD 2, PSA 103.33, QED 0.51
Compound (SMILES): O=C(NC1CC(c2ccccc2)CCN(CC2CC2)C1=O)N1CCC(n2nc(-c3ccccc3)[nH]c2=O)CC1
InChIKey: TUXVCNZWFXHVRY-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 528.66, ALogP 3.77, HBA 5, HBD 2, PSA 103.33, QED 0.51
Compound (SMILES): O=C(NC1CC(c2ccccc2)CCN(CC2CC2)C1=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1
InChIKey: YOTPJQUOGGWKAG-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 527.67, ALogP 4.37, HBA 4, HBD 2, PSA 90.44, QED 0.5
Compound (SMILES): CC(C)C1=CC2=CC(=O)[C@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O
InChIKey: FNNZMRSRVYUVQT-AZUAARDMSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 (unknown origin)
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 314.43, ALogP 4.31, HBA 3, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1
InChIKey: AQYDNGDNBIIYOX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 364.84, ALogP 2.28, HBA 8, HBD 3, PSA 95.43, QED 0.69
Compound (SMILES): CCCCNc1nc(Nc2cc(Cl)ccc2OC)nc(N2CCCC2)n1
InChIKey: WFRPIZTYTLAABQ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 7770 nM (pChEMBL 5.110000133514404)
Descriptors: MW 376.89, ALogP 4.09, HBA 7, HBD 2, PSA 75.2, QED 0.67
Compound (SMILES): COc1ccccc1Nc1nc(NCC(C)O)nc(N2CCCC2)n1
InChIKey: LEFTURAFKSDISD-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 344.42, ALogP 2.02, HBA 8, HBD 3, PSA 95.43, QED 0.7
Compound (SMILES): COc1ccccc1Nc1nc(NCC(O)Cc2ccccc2)nc(N2CCCC2)n1
InChIKey: YLPUAACXXUUVQP-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 420.52, ALogP 3.24, HBA 8, HBD 3, PSA 95.43, QED 0.49
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCOCC2)n1
InChIKey: PUICQVMUQPJIFY-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 12130 nM (pChEMBL 4.920000076293945)
Descriptors: MW 380.84, ALogP 1.52, HBA 9, HBD 3, PSA 104.66, QED 0.66
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCCC2)n1
InChIKey: ZMPSLQHVIXWVTO-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.86, ALogP 2.67, HBA 8, HBD 3, PSA 95.43, QED 0.68
Compound (SMILES): CCCCNc1nc(NCCO)nc(Nc2ccccc2OC)n1
InChIKey: DWTQAMUCUCTLIA-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 332.41, ALogP 2.24, HBA 8, HBD 4, PSA 104.22, QED 0.49
Compound (SMILES): COc1ccccc1Nc1nc(NCCO)nc(NCc2ccccc2)n1
InChIKey: DTQBPPDWCDHMOI-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 366.43, ALogP 2.64, HBA 8, HBD 4, PSA 104.22, QED 0.46
Compound (SMILES): COc1ccccc1Nc1nc(NCCO)nc(N2CCC(F)(F)C2)n1
InChIKey: BBXZEECKMNPTIO-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 366.37, ALogP 1.87, HBA 8, HBD 3, PSA 95.43, QED 0.68
Compound (SMILES): COc1ccccc1Nc1nc(NCCO)nc(N2CCC2)n1
InChIKey: XOSQDTKJROFJAM-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 316.37, ALogP 1.24, HBA 8, HBD 3, PSA 95.43, QED 0.7
Compound (SMILES): CC(C)[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: DPODTCBEVBSNGA-QHCPKHFHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 502.41, ALogP 5.95, HBA 3, HBD 1, PSA 49.57, QED 0.53
Compound (SMILES): CC(C)[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2Cl)CC1
InChIKey: XNIWNSPKJKBHOG-MWTRTKDXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 516.44, ALogP 6.2, HBA 3, HBD 1, PSA 49.57, QED 0.5
Compound (SMILES): CC(C)[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: DVDJTKAAWNNKPM-RSXGOPAZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 585.5, ALogP 5.55, HBA 4, HBD 1, PSA 69.88, QED 0.46
Compound (SMILES): CC(C)[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(Cc3ccccc3)C[C@H]2c2ccc(Cl)cc2Cl)CC1
InChIKey: ACRMJAQSELDLDA-QXIHQKPUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 633.59, ALogP 7.23, HBA 4, HBD 1, PSA 52.81, QED 0.3
Compound (SMILES): Cc1ccccc1Nc1nc(NCCO)nc(N2CCCC2)n1
InChIKey: KKJWZAHKIMVCSB-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 314.39, ALogP 1.93, HBA 7, HBD 3, PSA 86.2, QED 0.75
Compound (SMILES): Cc1cccc(Nc2nc(NCCO)nc(N3CCCC3)n2)c1
InChIKey: DSLSXSSYABXXSB-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 314.39, ALogP 1.93, HBA 7, HBD 3, PSA 86.2, QED 0.75
Compound (SMILES): Cc1ccc(Nc2nc(NCCO)nc(N3CCCC3)n2)cc1
InChIKey: YLHGSJGDPZGZRM-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 10040 nM (pChEMBL 5)
Descriptors: MW 314.39, ALogP 1.93, HBA 7, HBD 3, PSA 86.2, QED 0.75
Compound (SMILES): OCCNc1nc(Nc2ccccc2Cl)nc(N2CCCC2)n1
InChIKey: GQGYXQXENCTJDT-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 28970 nM (pChEMBL 4.539999961853027)
Descriptors: MW 334.81, ALogP 2.27, HBA 7, HBD 3, PSA 86.2, QED 0.75
Compound (SMILES): OCCNc1nc(Nc2cccc(Cl)c2)nc(N2CCCC2)n1
InChIKey: YGWBHVPEPQIPHJ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 334.81, ALogP 2.27, HBA 7, HBD 3, PSA 86.2, QED 0.75
Compound (SMILES): OCCNc1nc(Nc2ccc(Cl)cc2)nc(N2CCCC2)n1
InChIKey: XDVVBLXWYYYPSQ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: IC50 = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 334.81, ALogP 2.27, HBA 7, HBD 3, PSA 86.2, QED 0.75
Compound (SMILES): COc1ccccc1Nc1nc(NCCO)nc(N2CCCC2)n1
InChIKey: SZSULZUPSWDMKP-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 330.39, ALogP 1.63, HBA 8, HBD 3, PSA 95.43, QED 0.7
Compound (SMILES): COc1cccc(Nc2nc(NCCO)nc(N3CCCC3)n2)c1
InChIKey: ZWMFEPYFXMGRTF-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 330.39, ALogP 1.63, HBA 8, HBD 3, PSA 95.43, QED 0.7
Compound (SMILES): COc1ccc(Nc2nc(NCCO)nc(N3CCCC3)n2)cc1
InChIKey: QDGWCTLLQIUYEH-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 330.39, ALogP 1.63, HBA 8, HBD 3, PSA 95.43, QED 0.7
Compound (SMILES): OCCNc1nc(Nc2ccccc2O)nc(N2CCCC2)n1
InChIKey: HPGFONOOSSVFJJ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.37, ALogP 1.33, HBA 8, HBD 4, PSA 106.43, QED 0.59
Compound (SMILES): CCOc1ccccc1Nc1nc(NCCO)nc(N2CCCC2)n1
InChIKey: BKIZPCXJZRNQDH-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 344.42, ALogP 2.02, HBA 8, HBD 3, PSA 95.43, QED 0.67
Compound (SMILES): OCCNc1nc(Nc2ccccc2Oc2ccccc2)nc(N2CCCC2)n1
InChIKey: SOJHGFJRAQRFOT-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 21670 nM (pChEMBL 4.659999847412109)
Descriptors: MW 392.46, ALogP 3.41, HBA 8, HBD 3, PSA 95.43, QED 0.54
Compound (SMILES): COc1ccc2cc(-c3nc(-c4ccccc4C)[nH]c3-c3ccncc3)ccc2c1
InChIKey: MOGUKPODHMYIHV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 391.47, ALogP 6.28, HBA 3, HBD 1, PSA 50.8, QED 0.39
Compound (SMILES): COc1ccc2cc(-c3nc(-c4ccccc4F)[nH]c3-c3ccncc3)ccc2c1
InChIKey: AYGBSYHQULAMPE-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 395.44, ALogP 6.11, HBA 3, HBD 1, PSA 50.8, QED 0.4
Compound (SMILES): COc1ccc2cc(-c3nc(-c4ccccc4Cl)[nH]c3-c3ccncc3)ccc2c1
InChIKey: MXCQKVKYBUMFQZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 411.89, ALogP 6.62, HBA 3, HBD 1, PSA 50.8, QED 0.36
Compound (SMILES): COc1ccc2cc(-c3nc(-c4ccccc4Br)[nH]c3-c3ccncc3)ccc2c1
InChIKey: VHVPXVIEXFUMML-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 456.34, ALogP 6.73, HBA 3, HBD 1, PSA 50.8, QED 0.33
Compound (SMILES): COc1ccc2cc(-c3nc(-c4ccccc4C(F)(F)F)[nH]c3-c3ccncc3)ccc2c1
InChIKey: JAQFHLFTVXPQLF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 445.44, ALogP 6.99, HBA 3, HBD 1, PSA 50.8, QED 0.32
Compound (SMILES): COc1ccc2cc(-c3nc(-c4c(Cl)cccc4Cl)[nH]c3-c3ccncc3)ccc2c1
InChIKey: VMNHHXKKCJDTHU-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 446.34, ALogP 7.27, HBA 3, HBD 1, PSA 50.8, QED 0.32
Compound (SMILES): CCc1ccccc1-c1nc(-c2ccc3cc(OC)ccc3c2)c(-c2ccncc2)[nH]1
InChIKey: QKXNRULCABHVDY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 405.5, ALogP 6.53, HBA 3, HBD 1, PSA 50.8, QED 0.36
Compound (SMILES): COc1ccc2cc(-c3nc(-c4ccccc4C(C)C)[nH]c3-c3ccncc3)ccc2c1
InChIKey: BRIYVXMAIYPCOF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 419.53, ALogP 7.09, HBA 3, HBD 1, PSA 50.8, QED 0.33
Compound (SMILES): COc1ccc2cc(-c3nc(-c4ccc(S(C)(=O)=O)cc4)[nH]c3-c3ccncc3)ccc2c1
InChIKey: KOVZYHXVGPUREJ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 455.54, ALogP 5.37, HBA 5, HBD 1, PSA 84.94, QED 0.39
Compound (SMILES): COc1ccc2cc(-c3nc(-c4ccc(SC)cc4C)[nH]c3-c3ccncc3)ccc2c1
InChIKey: NZEMUNMTQSUYET-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 437.57, ALogP 7, HBA 4, HBD 1, PSA 50.8, QED 0.3
Compound (SMILES): COc1ccc2cc(-c3nc(-c4ccc([S+](C)[O-])cc4C)[nH]c3-c3ccncc3)ccc2c1
InChIKey: SAVGVJZNZBOAKW-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 453.57, ALogP 6.01, HBA 4, HBD 1, PSA 73.86, QED 0.33
Compound (SMILES): COc1ccc2cc(-c3nc(-c4ccc(S(C)(=O)=O)cc4C)[nH]c3-c3ccncc3)ccc2c1
InChIKey: ZTGJYBCQYKEWDE-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 469.57, ALogP 5.68, HBA 5, HBD 1, PSA 84.94, QED 0.36
Compound (SMILES): COc1ccc2cc(-c3nc(-c4ccc(SC)cc4Cl)[nH]c3-c3ccncc3)ccc2c1
InChIKey: RJZJUZDAOMAKRW-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 457.99, ALogP 7.34, HBA 4, HBD 1, PSA 50.8, QED 0.28
Compound (SMILES): COc1ccc2cc(-c3nc(-c4ccc([S+](C)[O-])cc4Cl)[nH]c3-c3ccncc3)ccc2c1
InChIKey: WTIQLLRDBWUMJC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 473.99, ALogP 6.36, HBA 4, HBD 1, PSA 73.86, QED 0.3
Compound (SMILES): COc1ccc2cc(-c3nc(-c4ccc(S(C)(=O)=O)cc4Cl)[nH]c3-c3ccncc3)ccc2c1
InChIKey: MZTJIMPZUFZUBA-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 489.98, ALogP 6.02, HBA 5, HBD 1, PSA 84.94, QED 0.33
Compound (SMILES): CC(C)(C)Oc1ccccc1Nc1nc(NCCO)nc(N2CCCC2)n1
InChIKey: YLYZGVPSUIZOCY-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 372.47, ALogP 2.8, HBA 8, HBD 3, PSA 95.43, QED 0.68
Compound (SMILES): OCCNc1nc(Nc2ccccc2OCc2ccccc2)nc(N2CCCC2)n1
InChIKey: VXLLFCPIBDPYFW-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 406.49, ALogP 3.2, HBA 8, HBD 3, PSA 95.43, QED 0.5
Compound (SMILES): OCCNc1nc(Nc2ccccc2OC(F)(F)F)nc(N2CCCC2)n1
InChIKey: DHTBCMKUVOXAGA-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 384.36, ALogP 2.52, HBA 8, HBD 3, PSA 95.43, QED 0.67
Compound (SMILES): CSc1ccccc1Nc1nc(NCCO)nc(N2CCCC2)n1
InChIKey: LOVNEHZOSOGCRZ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 346.46, ALogP 2.34, HBA 8, HBD 3, PSA 86.2, QED 0.66
Compound (SMILES): COc1ccc(OC)c(Nc2nc(NCCO)nc(N3CCCC3)n2)c1
InChIKey: BDVNDOKOCNTPFX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 360.42, ALogP 1.64, HBA 9, HBD 3, PSA 104.66, QED 0.65
Compound (SMILES): COc1ccc(Nc2nc(NCCO)nc(N3CCCC3)n2)c(OC)c1
InChIKey: BIMNJVGNERQUJO-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 360.42, ALogP 1.64, HBA 9, HBD 3, PSA 104.66, QED 0.65
Compound (SMILES): COc1ccc(C(F)(F)F)cc1Nc1nc(NCCO)nc(N2CCCC2)n1
InChIKey: QMCHISMLXLNWOA-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 398.39, ALogP 2.65, HBA 8, HBD 3, PSA 95.43, QED 0.66
Compound (SMILES): COc1ccc(-c2ccccc2)cc1Nc1nc(NCCO)nc(N2CCCC2)n1
InChIKey: YKXOTVVZUFEPMC-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 406.49, ALogP 3.3, HBA 8, HBD 3, PSA 95.43, QED 0.52
Compound (SMILES): OCCNc1nc(Nc2cc(Cl)ccc2O)nc(N2CCCC2)n1
InChIKey: YVHUOXWQVUSZKG-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 350.81, ALogP 1.98, HBA 8, HBD 4, PSA 106.43, QED 0.59
Compound (SMILES): OCCNc1nc(Nc2cc(-c3ccccc3)ccc2O)nc(N2CCCC2)n1
InChIKey: FEQNEXSELHWMTI-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 392.46, ALogP 2.99, HBA 8, HBD 4, PSA 106.43, QED 0.45
Compound (SMILES): CCOc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1
InChIKey: QBTRNSWZTVNAIG-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 378.86, ALogP 2.67, HBA 8, HBD 3, PSA 95.43, QED 0.64