lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1
InChIKey: KQGLDTAXKYVAST-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 385.47, ALogP 5.18, HBA 6, HBD 1, PSA 76.73, QED 0.47
Compound (SMILES): FC(F)(F)Oc1cccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)c1
InChIKey: VLUCBUHWQQGWFO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.39, ALogP 4.95, HBA 7, HBD 1, PSA 85.96, QED 0.45
Compound (SMILES): FC(F)(F)Oc1cccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)c1
InChIKey: WJXBQYDWJOKVFV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 427.39, ALogP 4.95, HBA 7, HBD 1, PSA 85.96, QED 0.45
Compound (SMILES): FC(F)(F)Oc1cccc(Nc2nnc(-c3cnccc3CCc3ccncc3)o2)c1
InChIKey: HZJASZWFBBZCMA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 427.39, ALogP 4.95, HBA 7, HBD 1, PSA 85.96, QED 0.45
Compound (SMILES): CC(=O)N(Cc1ccccc1OC(C)C)c1ccc(Cl)cc1Oc1ccccc1
InChIKey: CGUBOFYHGYNUDL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat cortex
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 409.91, ALogP 6.47, HBA 3, HBD 0, PSA 38.77, QED 0.45
Compound (SMILES): O=c1cc(-c2ccc(-c3ccc(-c4cc(=O)c5ccccc5o4)cc3)cc2)oc2ccccc12
InChIKey: HTPYEYLGDZAIRX-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human cloned sPLA2-10 expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.47, ALogP 6.9, HBA 4, HBD 0, PSA 60.42, QED 0.3
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC4=CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: HSLUHVXTOKBOAQ-RQXXJAGISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 440.5, ALogP 0.87, HBA 9, HBD 4, PSA 134.42, QED 0.5
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC4(O)CCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: HPUBEZVMGBMZPM-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 444.49, ALogP -0.33, HBA 10, HBD 5, PSA 154.65, QED 0.39
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC4(O)CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: MSUZJNFNBRXSAD-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 458.52, ALogP 0.06, HBA 10, HBD 5, PSA 154.65, QED 0.39
Compound (SMILES): CCCN(C/C=C/C(C)=C/C(=O)O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: XRKDGSUSNQVNDT-FMAJSODUSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transactivation of RXRbeta in CV1 cells by cotransfection assay
Measurement: EC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 383.58, ALogP 6.15, HBA 2, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): CCCN(C/C=C/C(C)=C/C(=O)O)c1cc2c(cc1OC)C(C)(C)CCC2(C)C
InChIKey: GAQGDWHISKJLGD-FMAJSODUSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transactivation of RXRbeta in CV1 cells by cotransfection assay
Measurement: EC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 399.58, ALogP 5.85, HBA 3, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)C4CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: HXKAJVZWXLHCCF-PCUSSDDASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 472.55, ALogP 0.31, HBA 10, HBD 5, PSA 154.65, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: GUPHFJZEHZLAPY-PCUSSDDASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 0.763 nM (pChEMBL 9.119999885559082)
Descriptors: MW 466.5, ALogP 0.1, HBA 10, HBD 5, PSA 154.65, QED 0.32
Compound (SMILES): O=c1cc(-c2ccc(-c3cccc(-c4cc(=O)c5ccccc5o4)c3)cc2)oc2ccccc12
InChIKey: WKIQPLYBWAHSLW-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human cloned sPLA2-10 expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.47, ALogP 6.9, HBA 4, HBD 0, PSA 60.42, QED 0.3
Compound (SMILES): O=c1cc(-c2ccc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)cc2)oc2ccccc12
InChIKey: YQQFWTHRAHFRMC-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human cloned sPLA2-10 expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.47, ALogP 6.9, HBA 4, HBD 0, PSA 60.42, QED 0.3
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4ccccc4OC)nc32)[C@H](O)[C@@H]1O
InChIKey: QQFDLSRUWARKPH-RZNSVPNRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 496.52, ALogP 0.11, HBA 11, HBD 5, PSA 163.88, QED 0.28
Compound (SMILES): O=c1cc(-c2cccc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)c2)oc2ccccc12
InChIKey: ATBFVHXRFRVXOQ-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human cloned sPLA2-10 expressed in HEK293 cells
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 442.47, ALogP 6.9, HBA 4, HBD 0, PSA 60.42, QED 0.3
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC4(N)CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: CQPKMYIGFLVCFM-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 457.54, ALogP 0.03, HBA 10, HBD 5, PSA 160.44, QED 0.39
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ccncn3)cc2Cl)c1
InChIKey: SSNRTALFAXFKNE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 329.76, ALogP 4.59, HBA 4, HBD 1, PSA 47.04, QED 0.74
Compound (SMILES): CCCCCCC#Cc1nc(NCC)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: QNESXYLBXDJMGN-RQXXJAGISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 6.05 nM (pChEMBL 8.220000267028809)
Descriptors: MW 444.54, ALogP 1.34, HBA 9, HBD 4, PSA 134.42, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CCC2NC(=O)C1CCCCC1
InChIKey: XUDBTOFDMYBQSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 322.43, ALogP 2.02, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): Cc1cc2n(c(=O)c1)CC1CNCC2C1
InChIKey: BMELFMSHGRMUAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-3-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 204.27, ALogP 0.86, HBA 3, HBD 1, PSA 34.03, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc3n(c2=O)CC2CNCC3C2)s1
InChIKey: GDOJWRLPIHNADV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-3-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 286.4, ALogP 2.59, HBA 4, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): C=Cc1ccc2n(c1=O)CC1CNCC2C1
InChIKey: VHMDFCVLQUZHMQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-3-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 216.28, ALogP 1.2, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): O=c1c(-c2ccc(F)cc2)ccc2n1CC1CNCC2C1
InChIKey: SYZZNDUHVRATSW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-3-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 284.33, ALogP 2.36, HBA 3, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): CCCCc1ccc(-c2ccc3n(c2=O)CC2CNCC3C2)cc1
InChIKey: RYTIXJNTYSZOIC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-3-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 322.45, ALogP 3.56, HBA 3, HBD 1, PSA 34.03, QED 0.93
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(COc3cc(F)cc([C@]4(O)C[C@H]5CO[C@@H](C4)O5)c3)cc2o1
InChIKey: MRUZHPQFENMWTJ-ZGOJTZKKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human whole blood
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 474.48, ALogP 4.9, HBA 6, HBD 1, PSA 78.13, QED 0.41
Compound (SMILES): CCCC(CCC)C(=O)NC1CCc2cc(S(N)(=O)=O)ccc21
InChIKey: FCGKZIRRZCVIGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 338.47, ALogP 2.65, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): O=c1cc(CO)cc2n1CC1CNCC2C1
InChIKey: XEGIBXIZNONLNZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-3-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 220.27, ALogP 0.05, HBA 4, HBD 2, PSA 54.26, QED 0.7
Compound (SMILES): CC(/C=C/[C@@H]1CCCN1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: MNVPYFNLMYKEKF-OXBIILCZSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transactivation of RXRbeta in CV1 cells by cotransfection assay
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 367.53, ALogP 5.59, HBA 2, HBD 1, PSA 40.54, QED 0.56
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: WIEPDHSIJOOHOZ-BDYUSTAISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 466.59, ALogP 4.6, HBA 4, HBD 3, PSA 95.24, QED 0.4
Compound (SMILES): c1ccc2c(-c3ccncc3)c[nH]c2c1
InChIKey: LLJRXVHJOJRCSM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: HEPQZLAAWOEYMZ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Inhibition of recombinant human N-terminal His6-tagged full length PKG1beta expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.41, ALogP 3.24, HBA 6, HBD 1, PSA 72.34, QED 0.6
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OC)ncnc32)[C@H](O)[C@@H]1CN
InChIKey: SJEOECKFMZUIFE-UXFYUNLUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor T94E mutant expressed in COS7 cells
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 461.91, ALogP 0.68, HBA 10, HBD 4, PSA 149.44, QED 0.4
Compound (SMILES): NC(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: ABGDLYABGFCQLB-CTWCOEIASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor T94E mutant expressed in COS7 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 525.31, ALogP 0.33, HBA 9, HBD 5, PSA 160.44, QED 0.29
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1C(F)(F)F)c1cc2cc(Cl)ccc2[nH]1
InChIKey: FMEATHLTTIYICN-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35854
Assay: Inhibition of rat BCATm
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 417.8, ALogP 3.46, HBA 3, HBD 3, PSA 91.06, QED 0.57
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(CNC(C)C(C)(C)C)cc4)s3)cc(C)c2C)CC1
InChIKey: DQPJVNQWPBLBAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of Tec (unknown origin) using GST-SLP-76 as peptide substrate incubated for 10 mins in presence of [gamma-33P]ATP by scintillation counter assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 621.87, ALogP 6.13, HBA 7, HBD 2, PSA 94.64, QED 0.28
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)cc12
InChIKey: RFRYEGZKLVLBMV-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human cloned sPLA2-10 expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.47, ALogP 6.9, HBA 4, HBD 0, PSA 60.42, QED 0.3
Compound (SMILES): COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1.O=C(O)/C=C\C(=O)O
InChIKey: LFMYNZPAVPMEGP-PIDGMYBPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.34, ALogP 3.2, HBA 4, HBD 1, PSA 56.84, QED 0.43
Compound (SMILES): O=c1cc(-c2ccc(-c3c(-c4ccccc4)oc4ccccc4c3=O)cc2)oc2ccccc12
InChIKey: DKAAIRCEBVCHAT-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human cloned sPLA2-10 expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.47, ALogP 6.9, HBA 4, HBD 0, PSA 60.42, QED 0.3
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(CSc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1
InChIKey: YLDHRDIOVUTLTI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of Tec (unknown origin) using GST-SLP-76 as peptide substrate incubated for 10 mins in presence of [gamma-33P]ATP by scintillation counter assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 523.68, ALogP 4.06, HBA 7, HBD 1, PSA 85.85, QED 0.47
Compound (SMILES): C[C@H](CNc1cccc(-c2ccc(C(=O)O)cc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: DNYHEVPHQAGYME-CMJOXMDJSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Activity at human beta-1 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 468.94, ALogP 4.53, HBA 5, HBD 5, PSA 118.89, QED 0.3
Compound (SMILES): C[C@H](CNc1cccc(-c2ccc(C(=O)O)cc2)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: BGFUXHUMITWARX-MWTRTKDXSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Activity at human beta-1 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.93, ALogP 4.83, HBA 4, HBD 4, PSA 81.59, QED 0.4
Compound (SMILES): CC(/C=C/[C@H]1CCCN1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: MNVPYFNLMYKEKF-JFCAQSKFSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity to RXRbeta
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 367.53, ALogP 5.59, HBA 2, HBD 1, PSA 40.54, QED 0.56
Compound (SMILES): COC(=O)[C@H]1C2CNCC(C2)c2cccc(=O)n21
InChIKey: ASHKGQSWULXZOV-SHVIVCPWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 248.28, ALogP 0.27, HBA 5, HBD 1, PSA 60.33, QED 0.72
Compound (SMILES): CCC(=O)[C@H]1C2CNCC(C2)c2cccc(=O)n21
InChIKey: OFSIBXOWPSRGLA-RPFQZYLTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.31, ALogP 1.08, HBA 4, HBD 1, PSA 51.1, QED 0.85
Compound (SMILES): Cc1nc[nH]c1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: XMXQTAXOTWDYTP-QUCCMNQESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 411.51, ALogP 2.02, HBA 5, HBD 3, PSA 119.9, QED 0.52
Compound (SMILES): Cc1nccn1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: FSIREUUIWZPQTN-UXHICEINSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 411.51, ALogP 1.95, HBA 6, HBD 2, PSA 109.04, QED 0.59
Compound (SMILES): O=c1ccccn1CC1CCCNC1
InChIKey: CRXGPVZZFUWGAF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 192.26, ALogP 0.85, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CCCN(C(=O)/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIKey: VIZAAKZNZOJRNG-DWLYSLLYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity to RXRbeta
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 385.55, ALogP 5.61, HBA 2, HBD 1, PSA 57.61, QED 0.51
Compound (SMILES): CCC(O)(CC)c1cc(F)cc(OCc2ccc3c(-c4ccoc4)cc(=O)oc3c2)c1
InChIKey: SYSAVWZJCBIDKF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human whole blood
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 422.45, ALogP 5.78, HBA 5, HBD 1, PSA 72.81, QED 0.38
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)c2ccc(COc3cc(F)cc(C(O)(C(F)(F)F)C(F)(F)F)c3)cc2o1
InChIKey: OMQQHOOVZKMQNO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human whole blood
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 530.37, ALogP 6.63, HBA 4, HBD 1, PSA 59.67, QED 0.23
Compound (SMILES): CC(/C=C/CN(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
InChIKey: MUAWNZBLKUQMAM-HMSDUJDUSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity to RXRbeta
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 343.51, ALogP 5.3, HBA 2, HBD 1, PSA 40.54, QED 0.58
Compound (SMILES): CCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIKey: PQPQJCKYWXRQJD-DWLYSLLYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity to RXRbeta
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 357.54, ALogP 5.7, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): CC(C)(C(=O)O)N1CCC(C(=O)NC2CCN(Cc3cccc(Oc4ccccc4Cl)c3)CC2)(c2ccccc2)CC1
InChIKey: TXEFMFGXKKPZEW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.16, ALogP 6.11, HBA 5, HBD 2, PSA 82.11, QED 0.31
Compound (SMILES): CC(C)(C(=O)O)N1CCC(C(=O)NC2CCN(Cc3cccc(Oc4ccccc4Cl)c3)CC2)(c2ccccc2)C1
InChIKey: QIDWKMNIWOOQON-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.14, ALogP 5.72, HBA 5, HBD 2, PSA 82.11, QED 0.34
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)c2cc(Sc3cc(F)cc(C(O)(C(F)(F)F)C(F)(F)F)c3)ccc2o1
InChIKey: QKMNIOZVBCUHRZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human whole blood
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 532.41, ALogP 7.2, HBA 4, HBD 1, PSA 50.44, QED 0.22
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CCCCCO)nc32)[C@H](O)[C@@H]1O
InChIKey: MXKGVBYJIUTPDZ-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 432.48, ALogP -0.47, HBA 10, HBD 5, PSA 154.65, QED 0.27
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CCCO)nc32)[C@H](O)[C@@H]1O
InChIKey: ZKQWLDZBJGNXHZ-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 404.43, ALogP -1.25, HBA 10, HBD 5, PSA 154.65, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CCC(C)O)nc32)[C@H](O)[C@@H]1O
InChIKey: MZPCVKUJIVUKFS-WJESWFQVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 4.58 nM (pChEMBL 8.34000015258789)
Descriptors: MW 418.45, ALogP -0.86, HBA 10, HBD 5, PSA 154.65, QED 0.38
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4ccccc4[N+](=O)[O-])nc32)[C@H](O)[C@@H]1O
InChIKey: KGJGOXOKAVSJGV-PCUSSDDASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 511.5, ALogP 0.01, HBA 12, HBD 5, PSA 197.79, QED 0.16
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#Cc4ccc(OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: KNJFZQGPIMLBJM-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 0.748 nM (pChEMBL 9.130000114440918)
Descriptors: MW 466.5, ALogP 0.42, HBA 10, HBD 4, PSA 143.65, QED 0.38
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#C[C@@H](C)O)nc32)[C@H](O)[C@@H]1O
InChIKey: CFAZRMAXEYJQGT-MWEFJKQRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 404.43, ALogP -1.25, HBA 10, HBD 5, PSA 154.65, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CC(NC(=O)C1CCCCC1)C2
InChIKey: PUAFUZDTMVHXBP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 322.43, ALogP 1.5, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4cccc([N+](=O)[O-])c4)nc32)[C@H](O)[C@@H]1O
InChIKey: LEVYHWDETTZZKX-PCUSSDDASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 511.5, ALogP 0.01, HBA 12, HBD 5, PSA 197.79, QED 0.16
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: QXYKBAKDCVFRMY-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 450.5, ALogP 0.61, HBA 9, HBD 4, PSA 134.42, QED 0.4
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#C[C@H](C)O)nc32)[C@H](O)[C@@H]1O
InChIKey: CFAZRMAXEYJQGT-JPLXVROMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 404.43, ALogP -1.25, HBA 10, HBD 5, PSA 154.65, QED 0.38
Compound (SMILES): CCC(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: PFHQSNAQKZORAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9
Measurement: Ki = 2015 nM (pChEMBL 5.699999809265137)
Descriptors: MW 268.34, ALogP 0.33, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): CCCC(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: ZTRWXFFYFBYLJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9
Measurement: Ki = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 282.37, ALogP 0.72, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CCC2NC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: GSDOCCQCQXIOCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 406.33, ALogP 2.45, HBA 3, HBD 2, PSA 89.26, QED 0.47
Compound (SMILES): CC1=CC(=O)[C@H](c2c(O)cc(/C=C/c3ccc(O)c(O)c3)oc2=O)[C@@H](c2ccc(O)c(O)c2)O1
InChIKey: KYFXISLAEBFZFO-NJPHHMIOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of recombinant Influenza A virus H3N2 neuraminidase
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 464.43, ALogP 3.67, HBA 9, HBD 5, PSA 157.66, QED 0.36
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4cccc(C(=O)O)c4)nc32)[C@H](O)[C@@H]1O
InChIKey: PIJFDUYGIMMLFG-PCUSSDDASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 510.51, ALogP -0.2, HBA 11, HBD 6, PSA 191.95, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4cccc(C(=O)OC)c4)nc32)[C@H](O)[C@@H]1O
InChIKey: QHIQMROZSSKKAH-NICAYJAGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 524.53, ALogP -0.11, HBA 12, HBD 5, PSA 180.95, QED 0.21
Compound (SMILES): CCCCCCCCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIKey: UDVMICRJXWINTB-ZKYGTFQSSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transactivation of RXRgamma in CV1 cells by cotransfection assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 441.7, ALogP 8.04, HBA 2, HBD 1, PSA 40.54, QED 0.2
Compound (SMILES): CCCCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc2c1CCC2(C)C
InChIKey: KQRUCMPFAOHXEQ-WEGNKRRCSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity to RXRbeta
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 397.6, ALogP 6.4, HBA 2, HBD 1, PSA 40.54, QED 0.41
Compound (SMILES): Nc1ccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1
InChIKey: PTARQPWAPBTGAG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 444.9, ALogP 5.57, HBA 5, HBD 2, PSA 73.06, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4cccc(OC)c4)nc32)[C@H](O)[C@@H]1O
InChIKey: GEOZIXJKQJZEIY-NICAYJAGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 496.52, ALogP 0.11, HBA 11, HBD 5, PSA 163.88, QED 0.28
Compound (SMILES): CC(/C=C/CN(c1cc(C(C)(C)C)cc2c1CCC2(C)C)C(C)C)=C\C(=O)O
InChIKey: ATXJSKRTXBCBTN-BFHPBESDSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity to RXRbeta
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.58, ALogP 6.01, HBA 2, HBD 1, PSA 40.54, QED 0.48
Compound (SMILES): CN1CCCC(Cn2ccccc2=O)C1
InChIKey: FMWYSRDSTFSEEU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 206.29, ALogP 1.19, HBA 3, HBD 0, PSA 25.24, QED 0.73
Compound (SMILES): O=c1ccccn1CC1CCCN(Cc2ccccc2)C1
InChIKey: BVHSHDLWBLTBGD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-3-beta-2 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 282.39, ALogP 2.76, HBA 3, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): O=c1ccccn1CC1CCNCC1
InChIKey: WLPUWPRHPIZJQK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-3-beta-2 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 192.26, ALogP 0.85, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CCCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIKey: NJUNLFLTZKMXMQ-NJESZQPCSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity to RXRbeta
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 371.57, ALogP 6.09, HBA 2, HBD 1, PSA 40.54, QED 0.47
Compound (SMILES): CC(/C=C/CN(Cc1ccccc1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
InChIKey: CGMJFJZFKFWVNY-XOWWARPTSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity to RXRgamma
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 419.61, ALogP 6.88, HBA 2, HBD 1, PSA 40.54, QED 0.39
Compound (SMILES): O=C(NC1CCN(Cc2cccc(Oc3ccccc3Cl)c2)CC1)C1(c2ccccc2)CCNC1
InChIKey: XZSLPXJGQLDVET-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.05, ALogP 5.14, HBA 4, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CCCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: ABOGMJLHJDETEP-UGCAPWQASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 478.55, ALogP 1.39, HBA 9, HBD 4, PSA 134.42, QED 0.28
Compound (SMILES): CCC(O)(c1cc(F)cc(OCc2ccc3c(-c4ccc(F)cc4)cc(=O)oc3c2)c1)c1nccs1
InChIKey: RVORRAPNNOTJLM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human whole blood
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 505.54, ALogP 6.42, HBA 6, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): COc1ccc(Cl)cc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](CN)[C@H]1O
InChIKey: SESOMNINYWTXPA-OZSDWXKXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor T94A mutant expressed in COS7 cells
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 434.88, ALogP 0.93, HBA 10, HBD 4, PSA 140.57, QED 0.43
Compound (SMILES): CCC(O)(c1cc(F)cc(OCc2ccc3c(-c4ccoc4)cc(=O)oc3c2)c1)c1ccccn1
InChIKey: LSZLSTWIIZGABA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human whole blood
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 471.48, ALogP 5.81, HBA 6, HBD 1, PSA 85.7, QED 0.3
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4ccc(OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: MHCRJYQDBVSROS-NICAYJAGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 0.754 nM (pChEMBL 9.119999885559082)
Descriptors: MW 496.52, ALogP 0.11, HBA 11, HBD 5, PSA 163.88, QED 0.28
Compound (SMILES): C[C@H](CNc1cccc(-c2cccc(C(=O)O)c2)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: QNFXKEPASZCPGA-MWTRTKDXSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Activity at human beta-1 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 424.93, ALogP 4.83, HBA 4, HBD 4, PSA 81.59, QED 0.4
Compound (SMILES): CCCC(CCC)C(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: XBYJCVDSFWJBSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by CO2 hydration assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 338.47, ALogP 2.13, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): CC(/C=C/CN(CC1CC1)c1cc(C(C)(C)C)cc2c1CCC2(C)C)=C\C(=O)O
InChIKey: FMOOFUIGTSVHCO-UABRHEIZSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity to RXRbeta
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 395.59, ALogP 6.01, HBA 2, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): NCCc1c[nH]c2cccc(F)c12
InChIKey: QTNVDKAISCZLHR-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Induction of NET-mediated norepinephrine release in rat brain synaptosomes by [3H]NE release assay
Measurement: EC50 = 1123 nM (pChEMBL 5.949999809265137)
Descriptors: MW 178.21, ALogP 1.81, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): NCCc1c[nH]c2cc(F)ccc12
InChIKey: BQTOKMYKZPCPRW-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Induction of NET-mediated norepinephrine release in rat brain synaptosomes by [3H]NE release assay
Measurement: EC50 = 1575 nM (pChEMBL 5.800000190734863)
Descriptors: MW 178.21, ALogP 1.81, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): O=C(O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1
InChIKey: LLDXOPKUNJTIRF-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Activity at human beta-1 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.9, ALogP 4.44, HBA 4, HBD 4, PSA 81.59, QED 0.39
Compound (SMILES): COC(=O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1
InChIKey: AFXVNMWMSXRKBE-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Activity at human beta-1 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 424.93, ALogP 4.53, HBA 5, HBD 3, PSA 70.59, QED 0.35
Compound (SMILES): CCN(C/C=C/C(C)=C/C(=O)O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: PQUKTZDZZRYNRP-XYJQQDCNSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity to RXRbeta
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 369.55, ALogP 5.76, HBA 2, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): NCCc1c[nH]c2c(F)cccc12
InChIKey: QRAWNNQNLQPNIZ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 178.21, ALogP 1.81, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): Cc1cccc2c(CCN)c[nH]c12
InChIKey: SGGBZKQTWMKXHD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Induction of NET-mediated norepinephrine release in rat brain synaptosomes by [3H]NE release assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 174.25, ALogP 1.98, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): CCCN(C/C=C/C(C)=C/C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: MLKUZGWWFQVOBN-IFNZLIBBSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity to RXRbeta
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 369.55, ALogP 5.84, HBA 2, HBD 1, PSA 40.54, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)O)cc1-c1cccc(NCCNC[C@H](O)c2cccc(Cl)c2)c1
InChIKey: OIDUKCQXSLVEJM-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Activity at human beta-1 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.93, ALogP 4.75, HBA 4, HBD 4, PSA 81.59, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCCC[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: KLOMLLAPAMKOJE-GMAHTHKFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 418.54, ALogP 4.02, HBA 4, HBD 3, PSA 95.24, QED 0.58
Compound (SMILES): C[C@H](CNc1cccc(-c2ncccc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: DKQAXJMPOURSQQ-VFNWGFHPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Activity at human beta-1 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 425.92, ALogP 4.22, HBA 5, HBD 4, PSA 94.48, QED 0.41
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: WVYNHNGKKPVPMO-BDYUSTAISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 493.61, ALogP 3.99, HBA 4, HBD 3, PSA 118.1, QED 0.38
Compound (SMILES): NC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: YAJPEEZBYVRBIB-ZCYQVOJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Activity against delta opioid receptor by stimulation of [35S]GTP-gamma-S binding in CHO-hgamma cells
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 465.56, ALogP 3.37, HBA 4, HBD 3, PSA 118.1, QED 0.4
Compound (SMILES): NC(=O)c1ccc(C[C@H](N)C(=O)N2CCCC[C@H]2c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: YALMCURVZITNRZ-FPOVZHCZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Activity against delta opioid receptor by stimulation of [35S]GTP-gamma-S binding in CHO-hgamma cells
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 417.51, ALogP 2.8, HBA 4, HBD 3, PSA 118.1, QED 0.57
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N1CCCC[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: ORFHSHFAWAJFLG-GMAHTHKFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 445.57, ALogP 3.42, HBA 4, HBD 3, PSA 118.1, QED 0.54
Compound (SMILES): O=C(O)c1cncc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1
InChIKey: UOTZJBMSOVLQAQ-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Activity at human beta-1 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 411.89, ALogP 3.84, HBA 5, HBD 4, PSA 94.48, QED 0.4
Compound (SMILES): Nc1nccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1
InChIKey: WRXRFFUVXFNKGG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 14565.9 nM (pChEMBL 4.840000152587891)
Descriptors: MW 446.87, ALogP 4.36, HBA 7, HBD 2, PSA 98.84, QED 0.44
Compound (SMILES): CCCCC(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: VPKYLHQTQYEJLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 296.39, ALogP 1.11, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CCCCCCCCCC(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: CWOKTKYGRFERNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 366.53, ALogP 3.06, HBA 3, HBD 2, PSA 89.26, QED 0.62
Compound (SMILES): CC(C)=CCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc2c1CCC2(C)C
InChIKey: JEUQWJGRSIBHCH-QPIUBJHNSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity to RXRgamma
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 409.61, ALogP 6.57, HBA 2, HBD 1, PSA 40.54, QED 0.31
Compound (SMILES): CCN(C/C=C/C(C)=C/C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: MIGJPNZBHHEELG-JCSMHIBFSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity to RXRbeta
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 355.52, ALogP 5.45, HBA 2, HBD 1, PSA 40.54, QED 0.54
Compound (SMILES): CCCCC#Cc1nc(NCC)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: LECBEOPAWWJJKS-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 416.48, ALogP 0.56, HBA 9, HBD 4, PSA 134.42, QED 0.38
Compound (SMILES): O=c1ccccn1CC1CCN(Cc2ccccc2)CC1
InChIKey: JLXAMBVJCCMIFT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 282.39, ALogP 2.76, HBA 3, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc(C)cc2n1Cc1ccccc1
InChIKey: POYSBCQIOOZMFS-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant sPLA2 G2A
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 394.43, ALogP 2.69, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): CCCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc2c1CCC2(C)C
InChIKey: DZMJXDNARSAZFB-FMAJSODUSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity to RXRbeta
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.58, ALogP 6.01, HBA 2, HBD 1, PSA 40.54, QED 0.46
Compound (SMILES): COc1ccccc1Oc1cccc(CN2CCC(NC(=O)C3(c4ccccc4)CCNCC3)(C(=O)O)CC2)c1
InChIKey: TUFFUEHRXNGQLP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.66, ALogP 4.34, HBA 6, HBD 3, PSA 100.13, QED 0.37
Compound (SMILES): Cc1cc(OCC(=O)O)c2c(C(=O)C(N)=O)c(C)n(Cc3ccccc3)c2c1
InChIKey: IAUGVDTWTMEFGP-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant sPLA2 G2A
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 380.4, ALogP 2.44, HBA 5, HBD 2, PSA 111.62, QED 0.48
Compound (SMILES): CCN1CCC(C(=O)NC2(C(=O)O)CCN(Cc3cccc(Oc4ccccc4Cl)c3)CC2)(c2ccccc2)CC1
InChIKey: YGYLUOKAHBFLCH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.14, ALogP 5.72, HBA 5, HBD 2, PSA 82.11, QED 0.34
Compound (SMILES): C[C@H](CNc1cccc(-c2ccccc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: MYZMHMMNFUUEMD-MWTRTKDXSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Activity at human beta-1 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 424.93, ALogP 4.83, HBA 4, HBD 4, PSA 81.59, QED 0.4
Compound (SMILES): CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1
InChIKey: FBWNMEQMRUMQSO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 616.83, ALogP 4.48, HBA 10, HBD 1, PSA 103.3, QED 0.11