lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIKey: HJFONKSERLWIGE-DEOSSOPVSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against MMP-14
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 492.55, ALogP 4.74, HBA 5, HBD 3, PSA 125.71, QED 0.33
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccccc2)o1)C(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: VVDNYBNRSBCUTQ-FGCOXFRFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of 10 lM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 520.63, ALogP 5.04, HBA 7, HBD 2, PSA 123.42, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccccc2)o1)C(C)(C)CC)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: KRBLLEUQYHGADE-IEZKXTBUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of 10 lM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 548.68, ALogP 5.82, HBA 7, HBD 2, PSA 123.42, QED 0.24
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C(=O)/C=C/c1ccccc1.O=C(O)C(F)(F)F
InChIKey: YGSBPGMQWWXFLI-GDHRODDYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine receptor D2 expressed in CHO cells using the radioligand [125I]iodosulpiride
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 517.72, ALogP 6.29, HBA 3, HBD 1, PSA 35.58, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccccc1)N(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)Cc1cccnc1.O=C(O)C(F)(F)F
InChIKey: LYHQJHWJMJJLAD-GDHRODDYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine receptor D2 expressed in CHO cells using the radioligand [125I]iodosulpiride
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 537.71, ALogP 7.32, HBA 3, HBD 1, PSA 45.23, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2CCc3ccccc3[C@H]2N)CC1
InChIKey: IFDBWKFSUPQKCA-OJDZSJEKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC3R expressed in CHO cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 621.27, ALogP 5.73, HBA 4, HBD 3, PSA 104.53, QED 0.37
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1cc(-c2ccc(C(F)(F)F)cc2)cn1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: KXZLSPLTNDGSNP-LEWJYISDSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of 5 lM Cbz-Phe-Arg-AMC bindign to human cathepsin L activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 562.59, ALogP 5.2, HBA 7, HBD 3, PSA 131, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1cnc(-c2ccc(C(F)(F)F)cc2)c1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: IBVYZTXPOAZNHM-PZJWPPBQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of 5 lM Cbz-Phe-Arg-AMC bindign to human cathepsin L activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 562.59, ALogP 5.2, HBA 7, HBD 3, PSA 131, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](CN1CCN(c2ccc(C(F)(F)F)cc2)C1=O)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: ADKVCJPUSODNCK-VQTJNVASSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of 5 lM Cbz-Phe-Arg-AMC bindign to human cathepsin L activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 580.61, ALogP 4.58, HBA 6, HBD 3, PSA 136.73, QED 0.33
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3c(Cl)cccc23)nnc1-c1ccc2ccccc2n1
InChIKey: IAQRYTGTYQRUQR-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity against human sst3 receptor at 10 uM
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 477.04, ALogP 5.7, HBA 6, HBD 2, PSA 85.41, QED 0.21
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C(=O)CCC1CCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GQTXLMGFFOLOLU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine receptor D2 expressed in CHO cells using the radioligand [125I]iodosulpiride
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 511.75, ALogP 6.55, HBA 3, HBD 1, PSA 35.58, QED 0.25
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccccc1Oc1ccccc1
InChIKey: IPICCBCPDIMCHU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.81, ALogP 5.06, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C)C(=O)C(=O)NCc1cccnc1
InChIKey: MYHNQSMNCJFCQY-FCHUYYIVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of 10 lM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 539.61, ALogP 4.4, HBA 8, HBD 2, PSA 136.31, QED 0.32
Compound (SMILES): Cc1cccc2c(CCSc3nnc(-c4ccc5ccccc5n4)n3CCCCN)c[nH]c12
InChIKey: XFPKKPUAPZGFCK-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity against human sst3 receptor at 10 uM
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 456.62, ALogP 5.36, HBA 6, HBD 2, PSA 85.41, QED 0.23
Compound (SMILES): COc1ccc(NC(=O)c2cccc(COc3ccccc3)n2)cc1C(=O)NO
InChIKey: PDVUDIVBEVJJEB-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human full length HDAC11 by fluorescence based analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 393.4, ALogP 3.04, HBA 6, HBD 3, PSA 109.78, QED 0.42
Compound (SMILES): CCCCCn1cc(C(=O)Cc2ccccc2C)c2ccccc21
InChIKey: YBIPNGRKUAVSBG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Effective concentration for stimulation of [35S]GTP-gamma-S, binding at CB2 receptor in presence of 3 uM CP-55940
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 319.45, ALogP 5.57, HBA 2, HBD 0, PSA 22, QED 0.41
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(C(F)(F)F)cc2)o1)C(C)(C)C)C(=O)C(=O)NN1CCOC1=O
InChIKey: IXXKXSFSQVTOKQ-ZWKOTPCHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of 10 lM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 583.56, ALogP 4.05, HBA 9, HBD 2, PSA 152.96, QED 0.37
Compound (SMILES): OCCCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: IDNNHUIRPPFJBA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 369.86, ALogP 4.12, HBA 6, HBD 3, PSA 82.96, QED 0.52
Compound (SMILES): Cc1cccc2c(C(=O)CCSc3nnc(-c4ccc5ccccc5n4)n3CCCCN)c[nH]c12
InChIKey: BLKXHWDWRVLQGN-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity against human sst3 receptor at 10 uM
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 484.63, ALogP 5.39, HBA 7, HBD 2, PSA 102.48, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCC(F)(F)P(=O)(O)O
InChIKey: YGXPAGSHLFJKFV-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA3 receptor
Measurement: IC50 = 1513 nM (pChEMBL 5.820000171661377)
Descriptors: MW 328.38, ALogP 5.85, HBA 1, HBD 2, PSA 57.53, QED 0.31
Compound (SMILES): CCCCCCCCCCCCOP(=O)(O)O
InChIKey: TVACALAUIQMRDF-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA3 receptor
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 266.32, ALogP 4.02, HBA 2, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCOP(=O)(O)O
InChIKey: KRIXEEBVZRZHOS-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 294.37, ALogP 4.8, HBA 2, HBD 2, PSA 66.76, QED 0.36
Compound (SMILES): CCOc1ccc2ccc(=O)oc2c1
InChIKey: LIFAQMGORKPVDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 190.2, ALogP 2.19, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): O=c1cc(-c2ccc(Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3O)cc2)oc2cc(O)cc(O)c12
InChIKey: NNPGECDACGBKDH-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cloned cPLA2 expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.46, ALogP 5.55, HBA 10, HBD 5, PSA 170.8, QED 0.19
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCc4cccnc4)c3)n2)c1
InChIKey: IRNVMUQZQDLZAK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 416.92, ALogP 5.38, HBA 6, HBD 2, PSA 75.62, QED 0.38
Compound (SMILES): c1nc2c(NC3CCCCC3)nc(Nc3ccc(N4CCOCC4)cc3)nc2[nH]1
InChIKey: ZFLJHSQHILSNCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 JH2 (503 to 827 residues)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 393.5, ALogP 3.68, HBA 7, HBD 3, PSA 90.99, QED 0.61
Compound (SMILES): CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
InChIKey: RHLJLALHBZGAFM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.46, ALogP 2.07, HBA 7, HBD 1, PSA 93.81, QED 0.86
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3ccc(Cl)cc23)nnc1-c1ccc2ccccc2n1
InChIKey: JZSSOKLDWIJDBZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of forskolin-induced cAMP accumulation in CHO-K1 cells expressing human sst5 receptor
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 477.04, ALogP 5.7, HBA 6, HBD 2, PSA 85.41, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCP(=O)(O)O
InChIKey: BVQJQTMSTANITJ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA3 receptor
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 278.37, ALogP 4.87, HBA 1, HBD 2, PSA 57.53, QED 0.37
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)C(=O)O
InChIKey: HSMUPNYJCMYKJH-KRWDZBQOSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 423.49, ALogP 4.15, HBA 4, HBD 4, PSA 133.16, QED 0.18
Compound (SMILES): CC/C=C/CCCCCCCCOP(=O)(O)O
InChIKey: FSJUVXSBVQARLY-ONEGZZNKSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 264.3, ALogP 3.79, HBA 2, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): CCCC/C=C/CCCCCCCCOP(=O)(O)O
InChIKey: UNBFYEIEMBSWCK-AATRIKPKSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA3 receptor
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 292.36, ALogP 4.57, HBA 2, HBD 2, PSA 66.76, QED 0.3
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCn4cncn4)c3)n2)c1
InChIKey: QGAMKOCDVQJIEP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 406.88, ALogP 4.03, HBA 8, HBD 2, PSA 93.44, QED 0.43
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BHTRKEVKTKCXOH-BJLOMENOSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 499.71, ALogP 3.4, HBA 5, HBD 4, PSA 123.93, QED 0.4
Compound (SMILES): Cc1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc2c(c1)OCCO2
InChIKey: RTIAXUYLACAMGU-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSC82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P15108
Assay: Inhibitory concentration against ATPase activity of Hsp90 of Saccharomyces cerevisiae was determined by ATPase activity assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 358.78, ALogP 3.89, HBA 5, HBD 3, PSA 87.6, QED 0.65
Compound (SMILES): Cc1c(Cl)ccc2c1N1[C@H](CNC[C@H]1C)C2
InChIKey: SZWVUASESVZMCY-KCJUWKMLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 236.75, ALogP 2.37, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
InChIKey: YNDYKPRNFWPPFU-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 410.49, ALogP 4.48, HBA 5, HBD 3, PSA 113.29, QED 0.16
Compound (SMILES): CC/C=C/CCCCCCCCCCOP(=O)(O)O
InChIKey: VKPRWVOYFUXFAT-ONEGZZNKSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA3 receptor
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 292.36, ALogP 4.57, HBA 2, HBD 2, PSA 66.76, QED 0.3
Compound (SMILES): c1ccc(Oc2nc3ncnc-3c(NC3CCCCC3)[nH]2)cc1
InChIKey: OGCQBCHLFMBCCE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 3.84, HBA 5, HBD 2, PSA 75.72, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor kappa1
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCCC
InChIKey: MBDSUZSCJLRKPC-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 504.45, ALogP 4.39, HBA 8, HBD 3, PSA 165.89, QED 0.12
Compound (SMILES): CN(C)CCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: XTEWWTLBXKFYCF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 368.87, ALogP 3.91, HBA 6, HBD 2, PSA 65.97, QED 0.66
Compound (SMILES): C=CCCCCCCCCOP(=O)(O)O
InChIKey: LVTDUQMIHPQSMK-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 236.25, ALogP 3.01, HBA 2, HBD 2, PSA 66.76, QED 0.35
Compound (SMILES): CCCCC/C=C/CCCOP(=O)(O)O
InChIKey: KAHLDJCENUPBQU-VOTSOKGWSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 236.25, ALogP 3.01, HBA 2, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCn4cccn4)c3)n2)c1
InChIKey: YHWHYCTUDCULTF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin Receptor kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.89, ALogP 4.63, HBA 7, HBD 2, PSA 80.55, QED 0.42
Compound (SMILES): Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIKey: LLIFMNUXGDHTRO-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Binding affinity for Lysophosphatidic acid receptor 1 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 474.97, ALogP 6.32, HBA 6, HBD 2, PSA 101.66, QED 0.35
Compound (SMILES): CCCc1c(OC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: BNZHKKGOSYAQSW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required for 50% inhibition of human immunodeficiency virus type 1 reverse transcriptase mutant type Ile100
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 319.83, ALogP 4.85, HBA 2, HBD 1, PSA 42.09, QED 0.88
Compound (SMILES): Oc1nc2ccccc2c2nn(-c3ccccc3)cc12
InChIKey: MLKWAMMFYQAITL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 261.28, ALogP 3.28, HBA 4, HBD 1, PSA 50.94, QED 0.57
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)Nc2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: IHDOVLHHTAJFKU-XAGHGKQISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor kappa1
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 509.56, ALogP 4.69, HBA 8, HBD 1, PSA 121.14, QED 0.47
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1OC.[I-]
InChIKey: SANXPMGEBDLSJX-UHFFFAOYSA-M
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.49, ALogP 3.64, HBA 4, HBD 0, PSA 36.92, QED 0.73
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c(C(C)(N)COP(O)(O)=S)n2)cc1.O=C(O)C(F)(F)F
InChIKey: KRHFSHRDGASLLY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Effective concentration against sphingosine 1-phosphate receptor 5 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 425.54, ALogP 4.38, HBA 4, HBD 4, PSA 104.39, QED 0.3
Compound (SMILES): COc1nc2ccccc2c2nn(-c3ccccc3)cc12
InChIKey: LBRDTSFKAURCRO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 275.31, ALogP 3.58, HBA 4, HBD 0, PSA 39.94, QED 0.56
Compound (SMILES): CC(C)c1c(OC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: OQCFORGSZJSAEL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Fold increase in inhibitory concentration against HIV 1 reverse transcriptase mutant type Ile100 over wild type HIV 1 reverse transcriptase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 319.83, ALogP 5.02, HBA 2, HBD 1, PSA 42.09, QED 0.86
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: YNZFUWZUGRBMHL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 363.5, ALogP 3.31, HBA 4, HBD 1, PSA 29.95, QED 0.85
Compound (SMILES): Sc1nc2ccccc2c2nn(-c3ccccc3)cc12
InChIKey: GPZDEXVCMNVCGO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 277.35, ALogP 3.86, HBA 4, HBD 1, PSA 30.71, QED 0.54
Compound (SMILES): CCCc1c(O)nc2ccc(Cl)cc2c1[S+]([O-])C1CCCCC1
InChIKey: QRBUGQMJMFAHKS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Fold increase in inhibitory concentration against HIV 1 reverse transcriptase mutant type Ile100 over wild type HIV 1 reverse transcriptase
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 351.9, ALogP 4.99, HBA 3, HBD 1, PSA 56.18, QED 0.79
Compound (SMILES): CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: DMZCCFMMPHJWQY-BKWLFHPQSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 387.61, ALogP 5.25, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
InChIKey: YBLIQJGXRLZBCZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChIKey: CLEXYFLHGFJONT-DNMILWOZSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q15465
Assay: Inhibition of lipid-modified (octylated) form of SHH expressed in mouse s12 cells by luciferase reporter gene assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.61, ALogP 4.18, HBA 4, HBD 2, PSA 58.56, QED 0.57
Compound (SMILES): CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1
InChIKey: RYAUSSKQMZRMAI-ALOPSCKCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from sigma 1 opioid receptor in rat liver homogenate by liquid scintillation counting
Measurement: Ki = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 303.49, ALogP 4.27, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c([C@H](N)COP(=O)(O)O)n2)cc1.O=C(O)C(F)(F)F
InChIKey: ZCSCDRUDJGGNKN-UNTBIKODSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Effective concentration against sphingosine 1-phosphate receptor 5 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 395.44, ALogP 4.09, HBA 4, HBD 4, PSA 121.46, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: PYDQMXRFUVDCHC-XAGHGKQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opiod receptor expressed in CHO-K1 cells assessed as stimulation of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 494.54, ALogP 4.29, HBA 8, HBD 0, PSA 109.11, QED 0.46
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)C(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: SMRGWTOAIPPICP-AZKXBNKQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor kappa1
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 460.52, ALogP 3.64, HBA 8, HBD 0, PSA 109.11, QED 0.49
Compound (SMILES): C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: FIHJKUPKCHIPAT-AHIGJZGOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.43, ALogP 2.6, HBA 7, HBD 1, PSA 100.52, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: MQVPACXYSJDEHQ-MVPSLEAZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1626.89
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C=O)CS)[C@@H](C)O
InChIKey: LPYOFVQCAYSFSJ-ZPHNVFFWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta2; Range is 0.3-1.5 nM
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1561.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: UBFPRQOOAXMTBD-JQRIEUKHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha7; Range is 0.3-1.5 nM
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1826.24
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c(C(C)(N)COP(=O)(O)O)n2)cc1.O=C(O)C(F)(F)F
InChIKey: QNQVRZVVXJSKJS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Effective concentration against sphingosine 1-phosphate receptor 5 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 409.47, ALogP 4.26, HBA 4, HBD 4, PSA 121.46, QED 0.31
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: URCPIVZAKGXXGX-AOALLVCUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1712.9
Compound (SMILES): COc1cc2c3cc1Oc1cccc(c1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CC[N+]1(C)C
InChIKey: UGVZQONVYMSONW-YPJJGMIRSA-O
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta2
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 609.74, ALogP 6.7, HBA 7, HBD 2, PSA 80.62, QED 0.24
Compound (SMILES): CCCc1c(SC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: CLKFNGKDJYMUPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Fold increase in inhibitory concentration against HIV 1 reverse transcriptase mutant type Ile100 over wild type HIV 1 reverse transcriptase
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 335.9, ALogP 5.56, HBA 2, HBD 1, PSA 32.86, QED 0.79
Compound (SMILES): O=c1c(Br)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: DWDCLEHDNICBMI-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha7 nAchR in rat brain cell membrane
Measurement: Ki = 401.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 269.14, ALogP 1.32, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c([C@@H](N)COP(=O)(O)O)n2)cc1.O=C(O)C(F)(F)F
InChIKey: ZCSCDRUDJGGNKN-LMOVPXPDSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Effective concentration against sphingosine 1-phosphate receptor 5 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 395.44, ALogP 4.09, HBA 4, HBD 4, PSA 121.46, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: RTUKHTWIYVLLMU-HDKIKNFVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of [3H]U-69593 binding to rat opioid receptor kappa 1 expressed in HEK 293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.52, ALogP 3.36, HBA 9, HBD 0, PSA 118.34, QED 0.48
Compound (SMILES): CN[C@@H](C)C/C=C/c1cncc(OC(C)C)c1
InChIKey: RPCVIAXDAUMJJP-PZBABLGHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha4-beta4
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 234.34, ALogP 2.88, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): c1ccc(-c2cnc3c(c2)CC2(CN4CCC2CC4)O3)cc1
InChIKey: GIRLVGYIIVFTLI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha3-beta4
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.38, ALogP 3.15, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OS(C)(=O)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: JPQCLBRBPPZECE-VOVNARLJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor kappa1
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 468.52, ALogP 2.41, HBA 9, HBD 0, PSA 126.18, QED 0.48
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1ccc(-c2ccccn2)s1
InChIKey: UUSSDOJBSVGPEU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity towards human nicotinic acetylcholine receptor alpha 7 expressed in GH4C1 cell using [3H]methyllycaconitine
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 313.43, ALogP 2.63, HBA 4, HBD 1, PSA 45.23, QED 0.95
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3CN1CC2
InChIKey: AEQDJSLRWYMAQI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.43, ALogP 3.38, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
InChIKey: OWYLAEYXIQKAOL-UHFFFAOYSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 307.39, ALogP 2.77, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccccc2)cc1
InChIKey: YIMFXBPXUPTIEJ-OUKQBFOZSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.49, ALogP 5.11, HBA 1, HBD 0, PSA 9.23, QED 0.46
Compound (SMILES): CCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: UPFVFWZGNRKYFG-ZWLNRFIDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor kappa1
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 446.5, ALogP 3.39, HBA 8, HBD 0, PSA 109.11, QED 0.51
Compound (SMILES): N#Cc1cccc(-c2ccc(N(CCN3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1
InChIKey: HQHBDTOJHLOXRD-HSZRJFAPSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Inhibition constant for human Melanin concentrating hormone receptor 2
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 512.51, ALogP 5.49, HBA 4, HBD 2, PSA 79.6, QED 0.43
Compound (SMILES): CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1
InChIKey: SYHDSBBKRLVLFF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.01, ALogP 5.85, HBA 3, HBD 1, PSA 32.7, QED 0.43
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c([C@@H](N)COP(O)(O)=S)n2)cc1.O=C(O)C(F)(F)F
InChIKey: GREOYFYASKLCKA-LMOVPXPDSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Effective concentration against sphingosine 1-phosphate receptor 5 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 411.51, ALogP 4.21, HBA 4, HBD 4, PSA 104.39, QED 0.31
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c([C@H](N)CO)n2)cc1.O=C(O)C(F)(F)F
InChIKey: VQYAXJOIXAPPBA-UNTBIKODSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Effective concentration against sphingosine 1-phosphate receptor 5 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 315.46, ALogP 3.97, HBA 3, HBD 3, PSA 74.93, QED 0.58
Compound (SMILES): C=C(C)C(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ITSKLKVKISMXJX-AZKXBNKQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki = 7823 nM (pChEMBL 5.110000133514404)
Descriptors: MW 458.51, ALogP 3.56, HBA 8, HBD 0, PSA 109.11, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2cccnc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: VAQGZHWWAOIWTA-ARAVYLIXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor kappa1
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 495.53, ALogP 3.69, HBA 9, HBD 0, PSA 122, QED 0.46
Compound (SMILES): Cn1cccc1C(O)C(c1ccccc1)N1CCCCC1
InChIKey: DQAVBXMQWRMXOR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat Monoamine oxidase A
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 284.4, ALogP 3.29, HBA 3, HBD 1, PSA 28.4, QED 0.93
Compound (SMILES): COc1ccc(-c2c(C)n[nH]c2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: NOPCVCOFHGDYAB-UHFFFAOYSA-N
Target: Cell cycle histidine kinase CckA (SINGLE PROTEIN), Caulobacter vibrioides
UniProt: Q9X688
Assay: Inhibition of recombinant Caulobacter vibrioides cell cycle histidine kinase CckA deltaTM mutant DHp domain (70 to 691 residues) expressed in Escherichia coli in presence of varying levels of ATP measured every 60 secs for 2 hrs by PK/LDH enzyme coupled assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 330.77, ALogP 4.13, HBA 4, HBD 3, PSA 78.37, QED 0.67
Compound (SMILES): Oc1nc2ccccc2c2nn(-c3ccc(Cl)cc3)cc12
InChIKey: BPQNNNJTAPOCKJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 295.73, ALogP 3.93, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: XTEOJPUYZWEXFI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]CGP-42112A from human AT2 receptor expressed in HEK293 cells
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 475.64, ALogP 5.07, HBA 7, HBD 1, PSA 90.29, QED 0.41
Compound (SMILES): CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1
InChIKey: RBTBFTRPCNLSDE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.41, ALogP 2.5, HBA 3, HBD 0, PSA 19.14, QED 0.51
Compound (SMILES): Cc1ccc(-n2cc3c(O)nc4ccccc4c3n2)cc1
InChIKey: XQEYFHATXLFKKX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 275.31, ALogP 3.59, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
InChIKey: YPZRWBKMTBYPTK-BJDJZHNGSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 612.64, ALogP -3.88, HBA 12, HBD 10, PSA 317.64, QED 0.04
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: KFZBTHNKNHZQIS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 407.39, ALogP 5.81, HBA 3, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)C(C)=O
InChIKey: JKPCTIHGIAFIKV-KFIZHRIMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-3 expressed in 293 HEK cells
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 904.09, ALogP -1.56, HBA 10, HBD 11, PSA 344.21, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: KUNGBRWETVSHKU-KFIZHRIMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-3 expressed in 293 HEK cells
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 862.05, ALogP -0.87, HBA 10, HBD 10, PSA 305.83, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(S)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: WLMUGDGQTTUWEC-FJYGSUJZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CCK1R (R336M)
Measurement: IC50 = 2059.4 nM (pChEMBL 5.690000057220459)
Descriptors: MW 577.75, ALogP 4.2, HBA 6, HBD 4, PSA 106.77, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(c3cccc4ccccc34)C(=O)C[C@@H]12
InChIKey: ZILYTDLSNXITMI-XQFUHLNNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of CCK-induced inositol phosphate in Cos-7 cells expressing mutant CCK1R (I329A)
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 595.7, ALogP 5.26, HBA 5, HBD 3, PSA 123.84, QED 0.28
Compound (SMILES): Oc1nc2ccccc2c2nn(-c3ccccc3Cl)cc12
InChIKey: SOCZDGNLSOOGLD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 295.73, ALogP 3.93, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1
InChIKey: CBAKPPAEHFOGJA-UMSFTDKQSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: in vitro inhibitory activity against LAR
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 524.62, ALogP 8.43, HBA 3, HBD 1, PSA 59.67, QED 0.21
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(CCF)cc1N
InChIKey: LOONKLFFRKQSJD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro displacement of [3H]paroxetine from human serotonin transporter expressed in HEK293 cells
Measurement: Ki = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 304.43, ALogP 3.99, HBA 3, HBD 1, PSA 29.26, QED 0.82
Compound (SMILES): CCc1ccc(-n2cc3c(O)nc4ccccc4c3n2)cc1
InChIKey: OPFOVCZHKRQWQG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 289.34, ALogP 3.84, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): Oc1ccc(-c2nn3c(C(F)(F)F)cc(C(F)(F)F)nc3c2-c2ccc(O)cc2)cc1
InChIKey: VEKHAWLAUFKERN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 439.32, ALogP 5.51, HBA 5, HBD 2, PSA 70.65, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ccccc1O
InChIKey: UFOUABRZSDGGAZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 406.83, ALogP 4.09, HBA 4, HBD 2, PSA 86.71, QED 0.64
Compound (SMILES): Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1
InChIKey: QYSYOGCIDRANAR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha-5-beta-3-gamma-2 expressed in L(tk-) cells 
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 368.4, ALogP 2.09, HBA 10, HBD 0, PSA 109.05, QED 0.54
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: WOSXQRHNBLCZBB-XLIVJYPCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-3 expressed in 293 HEK cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 904.09, ALogP -1.51, HBA 10, HBD 12, PSA 353, QED 0.02
Compound (SMILES): OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: OGMKEJTXCCFISS-MROQNXINSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Binding affinity towards alpha-Mannosidase isolated from Almond
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 252.31, ALogP -1, HBA 5, HBD 5, PSA 84.75, QED 0.46
Compound (SMILES): Cc1ccsc1C(=O)n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N
InChIKey: KQWTXAWKBUUOMU-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Insulin kinase-beta activity
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 378.44, ALogP 1.31, HBA 9, HBD 3, PSA 145.99, QED 0.62