lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(Cc2ccccn2)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: RJDQCXSYOMEUKI-NTKDMRAZSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production in presence of 50% human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 575.62, ALogP 3.72, HBA 6, HBD 2, PSA 116.22, QED 0.38
Compound (SMILES): CSCCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O
InChIKey: FXGAKFCCNIIEPA-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production in presence of 50% human serum
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 558.66, ALogP 3.49, HBA 6, HBD 2, PSA 103.33, QED 0.48
Compound (SMILES): C[S+]([O-])CCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O
InChIKey: DBCLRSQXKGHQDK-BKVHBMEDSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production in presence of 50% human serum
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 574.65, ALogP 2.5, HBA 6, HBD 2, PSA 126.39, QED 0.44
Compound (SMILES): CS(=O)(=O)CCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O
InChIKey: PEYRLOIWDKHZQX-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production in presence of 50% human serum
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 590.65, ALogP 2.17, HBA 7, HBD 2, PSA 137.47, QED 0.45
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC2CC2)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: BWZFCOPYHPMTAO-XMSQKQJNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production in presence of 50% human serum
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 538.6, ALogP 3.53, HBA 5, HBD 2, PSA 103.33, QED 0.52
Compound (SMILES): CN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O
InChIKey: QYZZXEJCRLEDGT-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production in presence of 50% human serum
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 498.53, ALogP 2.75, HBA 5, HBD 2, PSA 103.33, QED 0.58
Compound (SMILES): CCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O
InChIKey: OGIBPYRHRUGSMY-OXQOHEQNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production in presence of 50% human serum
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 512.56, ALogP 3.14, HBA 5, HBD 2, PSA 103.33, QED 0.56
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CCF)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: LBXBNMNARNXVNF-OXQOHEQNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production in presence of 50% human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 530.55, ALogP 3.09, HBA 5, HBD 2, PSA 103.33, QED 0.53
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: JATCZIYRLPWDHO-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production in presence of 50% human serum
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 548.54, ALogP 3.39, HBA 5, HBD 2, PSA 103.33, QED 0.48
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: CGDZXLJGHVKVIE-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production in presence of 50% human serum
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 566.53, ALogP 3.69, HBA 5, HBD 2, PSA 103.33, QED 0.47
Compound (SMILES): CC(C)C(=O)N[C@H]1CC=C2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)CO
InChIKey: FENKOJPRFYQGAG-ZRRPKQBOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 = 7407 nM (pChEMBL 5.130000114440918)
Descriptors: MW 502.74, ALogP 3.8, HBA 5, HBD 3, PSA 89.87, QED 0.5
Compound (SMILES): CC1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: PFZGYKJSYVRLLH-HUASUHLISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by Ellman's method
Measurement: IC50 = 2792 nM (pChEMBL 5.550000190734863)
Descriptors: MW 456.67, ALogP 4.49, HBA 5, HBD 1, PSA 62.13, QED 0.62
Compound (SMILES): C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@@H]5N=C(C(C)(C)C)OC[C@]54C)C[C@H]3C(=O)C[C@]12C)N(C)C
InChIKey: UGJGWPDUYBCBOG-OAOQIFMYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by Ellman's method
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 498.75, ALogP 5.52, HBA 5, HBD 1, PSA 62.13, QED 0.51
Compound (SMILES): CC[C@H](C)C1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: NSFFTMSKXQWKRS-JYEUPPAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by Ellman's method
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 498.75, ALogP 5.52, HBA 5, HBD 1, PSA 62.13, QED 0.52
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(C)C)s1
InChIKey: CRTQUEFRKWZDSB-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.6, ALogP 4.5, HBA 5, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CC(C)C1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](OC(=O)C(C)(C)C)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: BQTQETQQERDQEX-ZDVKWCFPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 1385 nM (pChEMBL 5.860000133514404)
Descriptors: MW 568.84, ALogP 6.72, HBA 6, HBD 0, PSA 68.2, QED 0.28
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1nc2ccccc2[nH]1
InChIKey: YEVARUSXZLMOCC-UKTHLTGXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.8, ALogP 5.24, HBA 4, HBD 2, PSA 102.91, QED 0.46
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)c1nc2ccccc2[nH]1
InChIKey: AHBIRSCEARQARK-RVDMUPIBSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 355.35, ALogP 4.59, HBA 4, HBD 2, PSA 102.91, QED 0.52
Compound (SMILES): CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@@H]5N=C(C(C)C)OC[C@]54C)C[C@H]3C(=O)C[C@]12C
InChIKey: UQAHSQZJTMTZHV-NAPGQHCVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 2226 nM (pChEMBL 5.650000095367432)
Descriptors: MW 470.7, ALogP 4.78, HBA 5, HBD 2, PSA 70.92, QED 0.58
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CN1
InChIKey: SFXVFHUGPHQWAG-PDIVMOMKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by Ellman's method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 483.74, ALogP 4.53, HBA 5, HBD 2, PSA 64.93, QED 0.62
Compound (SMILES): CC[C@H](C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CN1
InChIKey: VWLHALGORHXQJY-MFZOBWRWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 6486 nM (pChEMBL 5.190000057220459)
Descriptors: MW 497.77, ALogP 4.92, HBA 5, HBD 2, PSA 64.93, QED 0.58
Compound (SMILES): CC[C@H](C)C1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CN1
InChIKey: UJEITHAGAPDLTG-JYEUPPAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by Ellman's method
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 497.77, ALogP 5.09, HBA 5, HBD 2, PSA 64.93, QED 0.53
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12
InChIKey: RYBOXBBYCVOYNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of human 5HT2B receptor expressed in CHO cells
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1Cl
InChIKey: DARWEDNPGILOPQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human SST1R
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 387.91, ALogP 3.84, HBA 4, HBD 1, PSA 54.46, QED 0.82
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3cccc(S(C)(=O)=O)c3)CC2)ccc1Cl
InChIKey: WAQMOZNGKRFENV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG channel
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 450.99, ALogP 3.54, HBA 5, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: XOBSNYRLSVUYKY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE in human whole blood
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 466.56, ALogP 2.39, HBA 7, HBD 2, PSA 122.24, QED 0.37
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: RXFCFGLSOUOCEA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 465.57, ALogP 2.42, HBA 7, HBD 3, PSA 125.04, QED 0.33
Compound (SMILES): CC#CCN(C)c1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: VYJYRILYFYRPCK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE in human whole blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.6, ALogP 2.44, HBA 7, HBD 2, PSA 116.25, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ccc(NCC#CCO)cc2)(C(=O)NO)CC1
InChIKey: HPBWNXRDTAWPAP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 1038 nM (pChEMBL 5.980000019073486)
Descriptors: MW 481.57, ALogP 1.39, HBA 8, HBD 4, PSA 145.27, QED 0.27
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)C)CC2)cc1
InChIKey: CIPRRERRNXDHQR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 2075 nM (pChEMBL 5.679999828338623)
Descriptors: MW 471.6, ALogP 1.22, HBA 7, HBD 3, PSA 132.88, QED 0.29
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(Cc3ccncc3)CC2)cc1
InChIKey: CLSBMSGIRGYRMI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 6882 nM (pChEMBL 5.159999847412109)
Descriptors: MW 456.57, ALogP 2.08, HBA 7, HBD 3, PSA 111.63, QED 0.32
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)N(CC)CC)CC2)cc1
InChIKey: HGILVKJBXAXGDH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 464.59, ALogP 1.94, HBA 6, HBD 3, PSA 119.05, QED 0.31
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3C)CC2)cc1
InChIKey: IHSDOJRAORURAS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 483.59, ALogP 2.63, HBA 6, HBD 3, PSA 115.81, QED 0.32
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)C(C)CC)CC2)cc1
InChIKey: CBEZXYHTYKUDTE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 2476 nM (pChEMBL 5.610000133514404)
Descriptors: MW 449.57, ALogP 2.06, HBA 6, HBD 3, PSA 115.81, QED 0.32
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)C(C)C)CC2)cc1
InChIKey: DYUKSKSACQYNBM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 3199 nM (pChEMBL 5.5)
Descriptors: MW 435.55, ALogP 1.67, HBA 6, HBD 3, PSA 115.81, QED 0.34
Compound (SMILES): CC#CC(C)Oc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)C)CC2)cc1
InChIKey: UFOCAFMHHPCHKN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 2912 nM (pChEMBL 5.539999961853027)
Descriptors: MW 486.61, ALogP 1.58, HBA 7, HBD 2, PSA 130.08, QED 0.32
Compound (SMILES): CC#CC(C)(C)Oc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)C)CC2)cc1
InChIKey: SVFGAFGHEBEAJE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 500.64, ALogP 1.97, HBA 7, HBD 2, PSA 130.08, QED 0.32
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: YLRFPZVTHHHQAF-HNNXBMFYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 397.52, ALogP 1.51, HBA 6, HBD 3, PSA 98.74, QED 0.4
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\S(=O)(=O)c2ccccc2)n1C
InChIKey: XYRMLZVYRVONRR-PEZBUJJGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 324.47, ALogP 2.98, HBA 4, HBD 0, PSA 51.43, QED 0.85
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\S(=O)(=O)c2cccc3ccccc23)n1CC1CC1
InChIKey: OCZGZWPFOZMXFE-LNVKXUELSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 414.6, ALogP 5.01, HBA 4, HBD 0, PSA 51.43, QED 0.6
Compound (SMILES): CSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: ZSKSRKTYCCBGOO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition human recombinant cSRC using KVEKIGEGTYGVVYK peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 430.36, ALogP 5.93, HBA 6, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): CSc1nc(Nc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: JYRWBVRMNWJXEK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 395.92, ALogP 5.27, HBA 6, HBD 1, PSA 55.63, QED 0.27
Compound (SMILES): Clc1cccc(Nc2ncnc3c2cnn3CC(Cl)c2ccccc2)c1
InChIKey: NZWFYGUFULGMCI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 384.27, ALogP 5.2, HBA 5, HBD 1, PSA 55.63, QED 0.48
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(c1ccccc1)C(F)(F)F
InChIKey: WLHSXLFNWGZUFE-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.36, ALogP 4.95, HBA 2, HBD 1, PSA 29.46, QED 0.77
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccccc1)C(F)(F)F
InChIKey: GODVLDDDFMZIIA-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 > 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 370.39, ALogP 5.04, HBA 2, HBD 1, PSA 29.46, QED 0.72
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CCc1ccccc1)C(F)(F)F
InChIKey: RGFOLWPFGMUETK-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 > 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 384.41, ALogP 5.43, HBA 2, HBD 1, PSA 29.46, QED 0.65
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CCCc1ccccc1)C(F)(F)F
InChIKey: JMCNSTVMYJKSPB-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 > 740 nM (pChEMBL 6.13100004196167)
Descriptors: MW 398.44, ALogP 5.82, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccccc1C)C(F)(F)F
InChIKey: ZEBDSSZIANSDED-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 > 1130 nM (pChEMBL 5.947000026702881)
Descriptors: MW 384.41, ALogP 5.35, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(C)c1)C(F)(F)F
InChIKey: ZVKVUVICAMRYKP-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 > 1050 nM (pChEMBL 5.979000091552734)
Descriptors: MW 384.41, ALogP 5.35, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(C)cc1)C(F)(F)F
InChIKey: LQBYHZIKWGDYLT-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 384.41, ALogP 5.35, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccccc1F)C(F)(F)F
InChIKey: RTCUXJJKVDNESS-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 388.38, ALogP 5.18, HBA 2, HBD 1, PSA 29.46, QED 0.69
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccccc1Cl)C(F)(F)F
InChIKey: KTOKJEZDHROXCU-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 404.83, ALogP 5.69, HBA 2, HBD 1, PSA 29.46, QED 0.63
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccccc1Br)C(F)(F)F
InChIKey: LJCMSDCZMOFRFT-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 > 512 nM (pChEMBL 6.290999889373779)
Descriptors: MW 449.28, ALogP 5.8, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(Cl)c1)C(F)(F)F
InChIKey: PNAJZOSKCGZBFF-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 404.83, ALogP 5.69, HBA 2, HBD 1, PSA 29.46, QED 0.63
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(C#N)c1)C(F)(F)F
InChIKey: KDMGOYHSUFIUAT-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 395.4, ALogP 4.91, HBA 3, HBD 1, PSA 53.25, QED 0.71
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(Cl)cc1)C(F)(F)F
InChIKey: AGGMHZBJHNUETP-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 404.83, ALogP 5.69, HBA 2, HBD 1, PSA 29.46, QED 0.63
Compound (SMILES): COc1ccc(CC(O)(CC(C)(C)c2cc(F)ccc2OC)C(F)(F)F)cc1
InChIKey: MPRNSLKNQGUKGG-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 > 1420 nM (pChEMBL 5.8480000495910645)
Descriptors: MW 400.41, ALogP 5.05, HBA 3, HBD 1, PSA 38.69, QED 0.66
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(C=O)cc1)C(F)(F)F
InChIKey: CCMNCWDOPDWHKL-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 398.4, ALogP 4.85, HBA 3, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(C#N)cc1)C(F)(F)F
InChIKey: GAKWAQHHESGFAA-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 395.4, ALogP 4.91, HBA 3, HBD 1, PSA 53.25, QED 0.71
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc2ccccc12)C(F)(F)F
InChIKey: YTDDWWZHOSEAOO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 420.45, ALogP 6.19, HBA 2, HBD 1, PSA 29.46, QED 0.48
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc2ccccc2c1)C(F)(F)F
InChIKey: MHSIIOXPCQMXQE-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 420.45, ALogP 6.19, HBA 2, HBD 1, PSA 29.46, QED 0.48
Compound (SMILES): CCCCCCCCCCCC[S+](C)CC(P(=O)([O-])O)P(=O)(O)O
InChIKey: NYXTVKKWHZOSOD-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 404.45, ALogP 3.2, HBA 3, HBD 3, PSA 117.89, QED 0.22
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C)cc(C)c1)C(F)(F)F
InChIKey: UZSAWQCKBUFFQD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 398.44, ALogP 5.65, HBA 2, HBD 1, PSA 29.46, QED 0.64
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(Cl)c1Cl)C(F)(F)F
InChIKey: RRDSVYGZMKNAFC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 439.28, ALogP 6.34, HBA 2, HBD 1, PSA 29.46, QED 0.53
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(Cl)cc1Cl)C(F)(F)F
InChIKey: KYUGYVXBKPAWOH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 439.28, ALogP 6.34, HBA 2, HBD 1, PSA 29.46, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCC[S+](C)CC(P(=O)([O-])O)P(=O)(O)O
InChIKey: DNFLWDBIBSLHAH-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 432.5, ALogP 3.99, HBA 3, HBD 3, PSA 117.89, QED 0.18
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(Cl)ccc1Cl)C(F)(F)F
InChIKey: OIXUDXUFFGADIZ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 439.28, ALogP 6.34, HBA 2, HBD 1, PSA 29.46, QED 0.53
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIKey: XZKRNADKQRQVOR-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 439.28, ALogP 6.34, HBA 2, HBD 1, PSA 29.46, QED 0.53
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1c(Cl)cccc1Cl)C(F)(F)F
InChIKey: HKQIVQXRLSITNO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 439.28, ALogP 6.34, HBA 2, HBD 1, PSA 29.46, QED 0.53
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(C=O)cc1Cl)C(F)(F)F
InChIKey: OTKZWGJLFLAVTD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 432.84, ALogP 5.5, HBA 3, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C)cc(Cl)c1)C(F)(F)F
InChIKey: UKKKPJSCGQJZAT-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 418.86, ALogP 6, HBA 2, HBD 1, PSA 29.46, QED 0.58
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(Cl)cc(C#N)c1)C(F)(F)F
InChIKey: UPKAUNVEGRFAII-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 429.84, ALogP 5.56, HBA 3, HBD 1, PSA 53.25, QED 0.61
Compound (SMILES): CCCCCCCC[S+](C)CC(P(=O)([O-])O)P(=O)(O)O
InChIKey: HJUIIHFOXRYVDU-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 348.34, ALogP 1.64, HBA 3, HBD 3, PSA 117.89, QED 0.3
Compound (SMILES): CCC[S+](C)CC(P(=O)([O-])O)P(=O)(O)O
InChIKey: LSEAFPVNXKOPJM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 278.2, ALogP -0.31, HBA 3, HBD 3, PSA 117.89, QED 0.45
Compound (SMILES): C[S+](C)CC(O)(P(=O)([O-])O)P(=O)(O)O
InChIKey: JAYKFPQXXHDSSF-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 266.15, ALogP -1.77, HBA 4, HBD 4, PSA 138.12, QED 0.35
Compound (SMILES): CCCCC[S+](C)CC(P(=O)([O-])O)P(=O)(O)O
InChIKey: KFVLXUCRFMKHRV-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 306.26, ALogP 0.47, HBA 3, HBD 3, PSA 117.89, QED 0.34
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(C#N)cc1F)C(F)(F)F
InChIKey: ARAFJNZXJVLHDR-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.39, ALogP 5.05, HBA 3, HBD 1, PSA 53.25, QED 0.67
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(C#N)cc1Cl)C(F)(F)F
InChIKey: AAJNWJFLYOFHIB-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 429.84, ALogP 5.56, HBA 3, HBD 1, PSA 53.25, QED 0.61
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(C)c2ccccc12)C(F)(F)F
InChIKey: KIBFFSPWYJTEGK-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 434.47, ALogP 6.5, HBA 2, HBD 1, PSA 29.46, QED 0.45
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(C#N)c2ccccc12)C(F)(F)F
InChIKey: UGJGTPGLSLQCPP-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 445.46, ALogP 6.06, HBA 3, HBD 1, PSA 53.25, QED 0.47
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1c(C)ccc2ccccc12)C(F)(F)F
InChIKey: BXRDIKRRETWSCY-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 434.47, ALogP 6.5, HBA 2, HBD 1, PSA 29.46, QED 0.45
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C)c(C#N)c(C)c1)C(F)(F)F
InChIKey: ALDWINSGSURGLP-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 423.45, ALogP 5.53, HBA 3, HBD 1, PSA 53.25, QED 0.62
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C)cc(C)c1C#N)C(F)(F)F
InChIKey: QEMGULFBAZGYKI-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor in insect cell
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 423.45, ALogP 5.53, HBA 3, HBD 1, PSA 53.25, QED 0.62
Compound (SMILES): Nc1nc2ccccc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: USSBTWZTAKFRRE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 277.29, ALogP 1.59, HBA 6, HBD 1, PSA 77.69, QED 0.57
Compound (SMILES): Nc1nc2ccccc2n2c(=O)c(-c3ccc(F)cc3)nn12
InChIKey: AWWNWZTXVQGOOY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 295.28, ALogP 1.73, HBA 6, HBD 1, PSA 77.69, QED 0.58
Compound (SMILES): Nc1nc2ccccc2n2c(=O)c(-c3ccc(Cl)cc3)nn12
InChIKey: DHIGIWGZMLKLAP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 493.3 nM (pChEMBL 6.309999942779541)
Descriptors: MW 311.73, ALogP 2.24, HBA 6, HBD 1, PSA 77.69, QED 0.58
Compound (SMILES): Cc1ccc(-c2nn3c(N)nc4ccccc4n3c2=O)cc1
InChIKey: MBVAHTVJNPQBIQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 291.31, ALogP 1.9, HBA 6, HBD 1, PSA 77.69, QED 0.58
Compound (SMILES): COc1ccc(-c2nn3c(N)nc4ccccc4n3c2=O)cc1
InChIKey: IOWNKKZIDUUCQI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 307.31, ALogP 1.6, HBA 7, HBD 1, PSA 86.92, QED 0.61
Compound (SMILES): Nc1nc2ccc(Cl)cc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: LEOMMCGIZNQEEE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 311.73, ALogP 2.24, HBA 6, HBD 1, PSA 77.69, QED 0.58
Compound (SMILES): Nc1nc2ccc(Cl)cc2n2c(=O)c(-c3ccc(Cl)cc3)nn12
InChIKey: QEKAHUYYWSNHDY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 346.18, ALogP 2.9, HBA 6, HBD 1, PSA 77.69, QED 0.57
Compound (SMILES): Cc1ccc(-c2nn3c(N)nc4ccc(Cl)cc4n3c2=O)cc1
InChIKey: LBRGGYSEOQRMNO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 325.76, ALogP 2.55, HBA 6, HBD 1, PSA 77.69, QED 0.58
Compound (SMILES): O=C(Nc1nc2ccccc2n2c(=O)c(-c3ccccc3)nn12)c1ccccc1
InChIKey: OFDQIHUVLITVFQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 381.4, ALogP 3.26, HBA 6, HBD 1, PSA 80.77, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccccc3n3c(=O)c(-c4ccccc4)nn23)cc1
InChIKey: IPALFZXICMCKJR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 411.42, ALogP 3.27, HBA 7, HBD 1, PSA 90, QED 0.49
Compound (SMILES): O=C(Nc1nc2ccccc2n2c(=O)c(-c3ccccc3)nn12)c1cccc(Cl)c1
InChIKey: SJNDOVVQKCHPDS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 415.84, ALogP 3.91, HBA 6, HBD 1, PSA 80.77, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccccc3n3c(=O)c(-c4ccc(Cl)cc4)nn23)cc1
InChIKey: BVEZIYPLUYORNU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 445.87, ALogP 3.92, HBA 7, HBD 1, PSA 90, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccccc3n3c(=O)c(-c4ccc(C)cc4)nn23)cc1
InChIKey: DTSLXTFUHPGTTR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 425.45, ALogP 3.58, HBA 7, HBD 1, PSA 90, QED 0.48
Compound (SMILES): Cc1ccc(-c2nn3c(NC(=O)c4cccc(Cl)c4)nc4ccccc4n3c2=O)cc1
InChIKey: JFRHIMKWWJQUOG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 429.87, ALogP 4.22, HBA 6, HBD 1, PSA 80.77, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccc(Cl)cc3n3c(=O)c(-c4ccccc4)nn23)cc1
InChIKey: INRIIUBXDAGQHA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 445.87, ALogP 3.92, HBA 7, HBD 1, PSA 90, QED 0.45
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2n2c(=O)c(-c3ccccc3)nn12)c1cccc(Cl)c1
InChIKey: YYKXPKQRTABKCN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 450.29, ALogP 4.57, HBA 6, HBD 1, PSA 80.77, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccc(Cl)cc3n3c(=O)c(-c4ccc(C)cc4)nn23)cc1
InChIKey: AFELYHYFSKPYJC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 459.89, ALogP 4.23, HBA 7, HBD 1, PSA 90, QED 0.43
Compound (SMILES): O=C(c1ccccc1)N(C(=O)c1ccccc1)c1nc2ccccc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: CQAIQADUPVBHNR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 485.5, ALogP 4.5, HBA 7, HBD 0, PSA 89.05, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc2ccccc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: BVOVJLLRSXDRRX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 460.2 nM (pChEMBL 6.340000152587891)
Descriptors: MW 396.41, ALogP 3.65, HBA 6, HBD 2, PSA 92.8, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3ccccc3n3c(=O)c(-c4ccccc4)nn23)cc1
InChIKey: VNUYVLKBYPHRDX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 262.1 nM (pChEMBL 6.579999923706055)
Descriptors: MW 426.44, ALogP 3.66, HBA 7, HBD 2, PSA 102.03, QED 0.46
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2ccccc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: YKKWZIMOHYFXIC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 430.86, ALogP 4.31, HBA 6, HBD 2, PSA 92.8, QED 0.45
Compound (SMILES): O=C(NCc1ccccc1)Nc1nc2ccccc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: IKFMGYMYHCOEEV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 120.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.44, ALogP 3.33, HBA 6, HBD 2, PSA 92.8, QED 0.48
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIKey: UVNMAAHEMZZIAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-induced monocyte assessed as PGE2 production in human whole blood
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 415.49, ALogP 4.1, HBA 5, HBD 0, PSA 65.37, QED 0.57
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3ccccc3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: DTISQXWPPLXDQJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of human recombinant 15-lipoxygenase over-expressed in CHO cells
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 503.67, ALogP 6.01, HBA 4, HBD 2, PSA 84.08, QED 0.23
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3cccs3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: OCHGUZOCNQYXGY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of human recombinant 15-lipoxygenase over-expressed in CHO cells
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 509.7, ALogP 6.07, HBA 5, HBD 2, PSA 84.08, QED 0.23
Compound (SMILES): CCOc1ccc(-n2ncc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)c2C)nn1
InChIKey: JBAFEJCXHMAIBL-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-N-alpha methyl histamine from rat H3 receptor expressed in C6 cells
Measurement: Ki = 0.4898 nM (pChEMBL 9.3100004196167)
Descriptors: MW 442.57, ALogP 4.61, HBA 7, HBD 0, PSA 68.96, QED 0.42
Compound (SMILES): Cc1c(C(C)c2c(F)cccc2F)nc(SC2CCCC2)[nH]c1=O
InChIKey: UBGUQYHIHIWAKK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 350.43, ALogP 4.54, HBA 3, HBD 1, PSA 45.75, QED 0.82
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cnn1-c1ccccn1
InChIKey: TVAWFBREUZKKRV-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-N-alpha methyl histamine from rat H3 receptor expressed in C6 cells
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 397.53, ALogP 4.82, HBA 5, HBD 0, PSA 46.84, QED 0.48
Compound (SMILES): Cc1nc(N2CCCC2)ncc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: DWAOPDWPKFXRII-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha methyl histamine from human H3 receptor expressed in C6 cells
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 401.56, ALogP 4.63, HBA 5, HBD 0, PSA 45.15, QED 0.62
Compound (SMILES): Cc1cc2ncc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)c(C)n2n1
InChIKey: NJPWXCCVGLUPFM-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-N-alpha methyl histamine from rat H3 receptor expressed in C6 cells
Measurement: Ki = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 385.51, ALogP 4.59, HBA 5, HBD 0, PSA 46.32, QED 0.52
Compound (SMILES): Cc1nn(C)cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: GGGPOYPNHTZKFQ-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-N-alpha methyl histamine from rat H3 receptor expressed in C6 cells
Measurement: Ki = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 334.47, ALogP 3.97, HBA 4, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): Cc1nc2ncccc2cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: VLKAMDZYTNJHHG-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha methyl histamine from human H3 receptor expressed in C6 cells
Measurement: Ki = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 382.51, ALogP 5.18, HBA 4, HBD 0, PSA 41.91, QED 0.49
Compound (SMILES): COc1ccc(-c2[nH]c(-c3cccs3)nc2CCNS(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: XYWVTJKIQVAFBJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of human recombinant 15-lipoxygenase over-expressed in CHO cells
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 592.57, ALogP 5.32, HBA 6, HBD 2, PSA 90.56, QED 0.27