lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: WTPXLBTVBOBEDI-JURIQKAMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 789.98, ALogP 2.86, HBA 8, HBD 6, PSA 186.2, QED 0.08
Compound (SMILES): O=C(O)CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: MEVFKTVEGJUHHI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 380.49, ALogP 3.59, HBA 3, HBD 1, PSA 60.85, QED 0.76
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2ccc(NC(=O)c3cccnc3)cc2)c1Br
InChIKey: PTBNMQSAVVUNTG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 477.29, ALogP 3.99, HBA 6, HBD 3, PSA 125.82, QED 0.47
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3)CN4)cc12
InChIKey: KWXHTGARBNTADQ-OAQYLSRUSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 589.58, ALogP 4.88, HBA 9, HBD 3, PSA 125.68, QED 0.27
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: VCUKKMIXURRDKL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in 1321N1 cells
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 350.45, ALogP 3.62, HBA 6, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN(C)C)cc3)c(C)nc12
InChIKey: HSCKUOWMBQOWFF-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity to human f9a
Measurement: Ki > 41000 nM (pChEMBL 4.38700008392334)
Descriptors: MW 505.58, ALogP 4.64, HBA 9, HBD 1, PSA 108, QED 0.36
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: HUDQLWBKJOMXSZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase in HUVEC assessed inhibition of as conversion of 14, 15-EET to 14, 15-DHET
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 319.45, ALogP 2.27, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C
InChIKey: SIIICDNNMDMWCI-YJNKXOJESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc3)c(C)nc12
InChIKey: POCPCDOLJIBGGA-XMMPIXPASA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 547.62, ALogP 4.15, HBA 10, HBD 2, PSA 128.23, QED 0.33
Compound (SMILES): Cc1nc2c(C(F)(F)F)nn(-c3ccc4onc(N)c4c3)c2c(=O)n1-c1ccc(-c2ccccc2CN(C)C)cc1
InChIKey: LUFLMQPOYZXEPI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 559.55, ALogP 5.35, HBA 9, HBD 1, PSA 108, QED 0.3
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccccc2)cc1C
InChIKey: AENNLOUNPCFAFV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibition of [125I]MCH binding to mouse MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 472.59, ALogP 5.57, HBA 4, HBD 3, PSA 82.7, QED 0.4
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O
InChIKey: SCZVLDHREVKTSH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by EROD assay
Measurement: IC50 = 1118 nM (pChEMBL 5.949999809265137)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: JVKBLHAUEXSZHN-NRFANRHFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of recombinant human caspase-1 expressed in Escherichia coli using Ac-YVAD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.6, ALogP 4, HBA 6, HBD 0, PSA 93.22, QED 0.36
Compound (SMILES): CC[C@H](C)C(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(C)C)C(=O)O
InChIKey: VMYLLXVEHWMIJC-TVCSDAKWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of mutant HIV1 integrase C130A mutant 3' processing step
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 2361.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC)C(C)C
InChIKey: XTATVCOFLWNNKU-IHBLMEQGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase C130A mutant strand transfer step
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2272.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: RYNLEFIVXOFFHT-DCSKFTBLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of soluble HIV1 integrase F182K/ C280S mutant 3' processing step
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 2757.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(C)C)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)O
InChIKey: VKRZGTIWVBLAGS-OXDMTKIGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase C130A mutant strand transfer step
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 2135.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C
InChIKey: LYZJISOAUOSUHZ-WMTNGVDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of mutant HIV1 integrase C130A mutant 3' processing step
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 2457.95
Compound (SMILES): O=C(O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: XLGSEOAVLVTJDH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Escherichia coli assessed as inhibition of substrate PHOME hydrolysis to 6-methoxy-2-naphthaldehyde after 5 mins by fluorescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 392.58, ALogP 5.24, HBA 2, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1
InChIKey: ULBPQWIGZUGPHU-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 392.22, ALogP 4.48, HBA 2, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12
InChIKey: IWKXDMQDITUYRK-KUBHLMPHSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory activity of compound against human purine nucleoside phosphorylase (PNP)
Measurement: Ki = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 266.26, ALogP -2.02, HBA 6, HBD 6, PSA 134.26, QED 0.37
Compound (SMILES): Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CCC[C@@H]32)cc1
InChIKey: XIESSJVMWNJCGZ-VKJFTORMSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at ERbeta in PC3 cells by transcription assay
Measurement: EC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 282.34, ALogP 4.12, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCC[C@H]32)cc1
InChIKey: XIESSJVMWNJCGZ-HDMKZQKVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 282.34, ALogP 4.12, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-PSNOLWQVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): NCc1c(O)ccc2ccccc12
InChIKey: KAGRCSIJBVBXLY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 173.22, ALogP 2, HBA 2, HBD 2, PSA 46.25, QED 0.69
Compound (SMILES): CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(O)c(O)c1O
InChIKey: PQAPVTKIEGUPRN-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl2 by ELISA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 573.71, ALogP 6.9, HBA 6, HBD 4, PSA 123.93, QED 0.18
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccccc2)C(C)C)nn1
InChIKey: YXMOQWJIHWOMKL-PXNSSMCTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.47, ALogP 3.83, HBA 5, HBD 1, PSA 83.6, QED 0.78
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C(C)C)nn1
InChIKey: JGVQFQVAOSUKHO-YJBOKZPZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.5, ALogP 3.9, HBA 6, HBD 1, PSA 83.6, QED 0.77
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccccc2)C2CCCCC2)nn1
InChIKey: NHQOHQQJEZGZHW-REWPJTCUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.54, ALogP 4.76, HBA 5, HBD 1, PSA 83.6, QED 0.7
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C2CCCCC2)nn1
InChIKey: ORQKIPRFYXHIBY-RXVVDRJESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.56, ALogP 4.82, HBA 6, HBD 1, PSA 83.6, QED 0.69
Compound (SMILES): O=C1CC[C@@]2(NCCc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: AXLHFOFZVNWFHI-HBMTYJCASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 479.02, ALogP 4.02, HBA 5, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: LZSMGMMAKBCSRL-WDJVXPEUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: IC50 = 9.81 nM (pChEMBL 8.010000228881836)
Descriptors: MW 519.04, ALogP 4.32, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)CCCc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JBNVIAMDBGQFPU-CBZTZNMZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 535.08, ALogP 4.63, HBA 5, HBD 1, PSA 67.87, QED 0.53
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC/C=C/Cc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WNTWXBMTVNDDJZ-HFLONSNSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 519.09, ALogP 4.88, HBA 5, HBD 1, PSA 50.8, QED 0.5
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DSMNGWOUQMYTJH-MBPVOVBZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 355.43, ALogP 1.83, HBA 5, HBD 1, PSA 59, QED 0.9
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)CCc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: UJSYTVDGBUQRBX-QVDUQQMDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 521.06, ALogP 4.24, HBA 5, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): O=C(C/C=C/c1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: RTHVXJQJBKWTIT-YIEUXPRJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 519.04, ALogP 4.41, HBA 5, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NCC/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: IRQMOHIVUZCEOX-ANUZZMICSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 519.09, ALogP 5.18, HBA 5, HBD 1, PSA 50.8, QED 0.49
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NCCCc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HEUWZOULKACFBC-ZBBWKFRYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: IC50 = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 507.07, ALogP 4.71, HBA 5, HBD 1, PSA 50.8, QED 0.53
Compound (SMILES): O=C(CCCc1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: CPQPWWQOZGDNGK-QVDUQQMDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 521.06, ALogP 4.33, HBA 5, HBD 2, PSA 78.87, QED 0.57
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NCCCCc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: OCYYYXWLRMUURD-GDZAYFCTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 521.1, ALogP 5.1, HBA 5, HBD 1, PSA 50.8, QED 0.47
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(c2ccc(C#N)cn2)CC1
InChIKey: OZWDMNVFECDCCS-ROUUACIJSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAPalpha
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.46, ALogP 1.42, HBA 6, HBD 1, PSA 96.05, QED 0.8
Compound (SMILES): O=C1CC[C@@]2(NC/C=C/Cc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: RTIXOOXRVMHTBL-CHXIJPCNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: IC50 = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 505.06, ALogP 4.58, HBA 5, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(c2ccc(C(=O)O)cn2)CC1
InChIKey: FRCBKXRKIDHEMG-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in Caco-2 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 395.46, ALogP 1.24, HBA 6, HBD 2, PSA 109.56, QED 0.72
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)Cc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: FFDBZKOGLUZBID-FQYQUSJJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: IC50 = 9.07 nM (pChEMBL 8.039999961853027)
Descriptors: MW 507.03, ALogP 3.85, HBA 5, HBD 1, PSA 67.87, QED 0.64
Compound (SMILES): O=C1CC[C@@]2(NCC/C=C/c3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: LHHZTZQOZGGGTA-WZYLLMEMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 505.06, ALogP 4.88, HBA 5, HBD 2, PSA 61.8, QED 0.53
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)C/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: XDXBTYKYLDMHQZ-HVNGRDOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 533.07, ALogP 4.71, HBA 5, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NCCc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: OOKLDXGRMJGSQV-ZLPBPMGLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: IC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 493.05, ALogP 4.32, HBA 5, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(c2cc(C(=O)O)ccn2)CC1
InChIKey: FIMRNLAKAARHPD-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in Caco-2 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 395.46, ALogP 1.24, HBA 6, HBD 2, PSA 109.56, QED 0.72
Compound (SMILES): O=C1CC[C@@]2(NCCCCc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: FHAIOTGQHWJDDS-ZBBWKFRYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 507.07, ALogP 4.8, HBA 5, HBD 2, PSA 61.8, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: RAURUSFBVQLAPW-DNIKMYEQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOR expressed in CHO cells
Measurement: Ki = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 505.01, ALogP 4.02, HBA 5, HBD 2, PSA 78.87, QED 0.6
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: JYDLEFHSJSZEPC-CSZVXOJQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 493, ALogP 3.55, HBA 5, HBD 2, PSA 78.87, QED 0.67
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIKey: LHHCSNFAOIFYRV-DOVBMPENSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human Cathepsin V
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 519.69, ALogP 1.71, HBA 5, HBD 4, PSA 150.7, QED 0.36
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: QGJUIPDUBHWZPV-SGTAVMJGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.42, ALogP 1.16, HBA 4, HBD 2, PSA 90.35, QED 0.8
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1CC[C@@H]1C(=O)O
InChIKey: SRAFHGOPGVYULO-WISUUJSJSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Binding affinity to rat GluA3-LBD (GluK3-S1S2)
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): Nc1cccc2cnccc12
InChIKey: DTVYNUOOZIKEEX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.57
Compound (SMILES): Cn1c(=O)ccc2ccccc21
InChIKey: QYEMNJMSULGQRD-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of human ATAD2A expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 159.19, ALogP 1.54, HBA 2, HBD 0, PSA 22, QED 0.57
Compound (SMILES): COc1cccc2c(O)c(C(=O)O)cnc12
InChIKey: CDGYPATWKVOBIY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 219.2, ALogP 1.65, HBA 4, HBD 2, PSA 79.65, QED 0.8
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Br)cc1)N2C
InChIKey: HNVGNUVAMRLMSG-JYVUQVBGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 338.24, ALogP 3.19, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): N[C@H]1CC(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)=CC[C@@H]1c1cc(F)c(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: JKIHWNQARLENJW-GGMFNZDASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.37, ALogP 2.89, HBA 5, HBD 1, PSA 77.04, QED 0.57
Compound (SMILES): CN1CCCc2c([nH]c3ccccc23)Cc2ccccc2CC1
InChIKey: XFZUOWZQZTZZCP-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human D5 dopamine receptor expressed in HEK293 cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 304.44, ALogP 4.18, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): CN1CCCc2ccccc2Cc2[nH]c3ccccc3c2CC1
InChIKey: SJSQVUBCTSCTIM-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Activity at human D5 dopamine receptor expressed in HEK293 cells by calcium fluorescence assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 304.44, ALogP 4.18, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): O=C(O)Cc1ccc(COc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: VXHRQVMQVYQGQG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma by GAL4 transactivation assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 527.54, ALogP 7.72, HBA 3, HBD 1, PSA 59.42, QED 0.22
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OC)cc1
InChIKey: CBWLTWDVCXFXAG-INIZCTEOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.51, ALogP 2.22, HBA 6, HBD 0, PSA 93.22, QED 0.61
Compound (SMILES): CN(C)C(C)(C)c1nc(O)c(O)c(C(=O)NCc2ccc(F)cc2)n1
InChIKey: IQEPRBDBRZZHBI-UHFFFAOYSA-N
Target: DNA polymerase subunit gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54098
Assay: Inhibition of human gamma polymerase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.38, ALogP 1.75, HBA 6, HBD 3, PSA 98.58, QED 0.76
Compound (SMILES): O=C(O)Cc1ccc(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: AVHJCISEWCJAIL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXR alpha expressed in Huh7 cells by GAL4 transactivation assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 526.56, ALogP 7.75, HBA 3, HBD 2, PSA 62.22, QED 0.22
Compound (SMILES): O=C1C(=O)N(Cc2ccc(I)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: OOMWRPAWHLYIEI-FQEVSTJZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 602.45, ALogP 4.25, HBA 5, HBD 0, PSA 83.99, QED 0.3
Compound (SMILES): COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: JRNJNYBQQYBCLE-UHFFFAOYSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.46, ALogP 1.41, HBA 8, HBD 2, PSA 127.51, QED 0.64
Compound (SMILES): CN1CCOCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: MMPZNODECHHWIW-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human alpha polymerase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.39, ALogP 0.56, HBA 7, HBD 2, PSA 96.69, QED 0.81
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OCCF)cc1
InChIKey: CLVRDSQHWNEIQR-KRWDZBQOSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 476.53, ALogP 2.56, HBA 6, HBD 0, PSA 93.22, QED 0.52
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2NC=O
InChIKey: RVUKPUNERJXZRC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE after 45 mins
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 327.81, ALogP 3.19, HBA 3, HBD 2, PSA 68.01, QED 0.66
Compound (SMILES): CC(=O)NC1C2C=C(C)CC1c1c(nc3cc(Cl)ccc3c1N)C2
InChIKey: SRBWAIWJMGLCDO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 341.84, ALogP 3.58, HBA 3, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): C[C@@H]1C[C@H]2CN1CCn1nc3c(cccc3c1O)-c1nc3c(cccc3nc1O)O2
InChIKey: PAXKGQZKOJPPEG-OLZOCXBDSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of Arg kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.44, ALogP 2.91, HBA 8, HBD 2, PSA 96.53, QED 0.47
Compound (SMILES): CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1/C=C/c1ccccc1
InChIKey: IKYXUFYHDWVXST-OWHMEISOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat brain hippocampal synaptosomes by liquid scintillation spectrophotometry
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 321.46, ALogP 4.68, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIKey: VAARYSWULJUGST-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Binding constant for p38-beta kinase domain
Measurement: Kd = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 443.36, ALogP 5.77, HBA 6, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: WTPXLBTVBOBEDI-JURIQKAMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 789.98, ALogP 2.86, HBA 8, HBD 6, PSA 186.2, QED 0.08
Compound (SMILES): O=C(O)CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: MEVFKTVEGJUHHI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 380.49, ALogP 3.59, HBA 3, HBD 1, PSA 60.85, QED 0.76
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3)CN4)cc12
InChIKey: KWXHTGARBNTADQ-OAQYLSRUSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Binding affinity to human chymotrypsin
Measurement: Ki = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 589.58, ALogP 4.88, HBA 9, HBD 3, PSA 125.68, QED 0.27
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: VCUKKMIXURRDKL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human mGluR2 expressed in 1321N1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.45, ALogP 3.62, HBA 6, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN(C)C)cc3)c(C)nc12
InChIKey: HSCKUOWMBQOWFF-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Binding affinity to human activated protein C
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 505.58, ALogP 4.64, HBA 9, HBD 1, PSA 108, QED 0.36
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: HUDQLWBKJOMXSZ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 319.45, ALogP 2.27, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C
InChIKey: SIIICDNNMDMWCI-YJNKXOJESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: Ki = 29.17 nM (pChEMBL 7.539999961853027)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc3)c(C)nc12
InChIKey: POCPCDOLJIBGGA-XMMPIXPASA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Binding affinity to human chymotrypsin
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 547.62, ALogP 4.15, HBA 10, HBD 2, PSA 128.23, QED 0.33
Compound (SMILES): Cc1nc2c(C(F)(F)F)nn(-c3ccc4onc(N)c4c3)c2c(=O)n1-c1ccc(-c2ccccc2CN(C)C)cc1
InChIKey: LUFLMQPOYZXEPI-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Binding affinity to human chymotrypsin
Measurement: Ki > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 559.55, ALogP 5.35, HBA 9, HBD 1, PSA 108, QED 0.3
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccccc2)cc1C
InChIKey: AENNLOUNPCFAFV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Activity at rat MCHR1 expressed in CHOK1-Gqi cells assessed as inhibition of MCH-induced calcium ion release by FLIPR assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 472.59, ALogP 5.57, HBA 4, HBD 3, PSA 82.7, QED 0.4
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O
InChIKey: SCZVLDHREVKTSH-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 by EROD assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): C[n+]1ccccc1C=NO
InChIKey: JBKPUQTUERUYQE-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 137.16, ALogP 0.32, HBA 2, HBD 1, PSA 36.47, QED 0.26
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: JVKBLHAUEXSZHN-NRFANRHFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.6, ALogP 4, HBA 6, HBD 0, PSA 93.22, QED 0.36
Compound (SMILES): CC[C@H](C)C(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(C)C)C(=O)O
InChIKey: VMYLLXVEHWMIJC-TVCSDAKWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase C130A mutant strand transfer step
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2361.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC)C(C)C
InChIKey: XTATVCOFLWNNKU-IHBLMEQGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of soluble HIV1 integrase F182K/ C280S mutant 3' processing step
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 2272.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: RYNLEFIVXOFFHT-DCSKFTBLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of mutant HIV1 integrase C130A mutant 3' processing step
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 2757.96
Compound (SMILES): O=C(O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: XLGSEOAVLVTJDH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using (3-phenyl-oxiranyl)-acetic acid cyano-(6-methoxy-naphtalen-2-yl)-methyl ester as substrate incubated for 15 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 392.58, ALogP 5.24, HBA 2, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1
InChIKey: ULBPQWIGZUGPHU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to estrogen receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 392.22, ALogP 4.48, HBA 2, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12
InChIKey: IWKXDMQDITUYRK-KUBHLMPHSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity of compound against bovine purine nucleoside phosphorylase (PNP)
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 266.26, ALogP -2.02, HBA 6, HBD 6, PSA 134.26, QED 0.37
Compound (SMILES): Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CCC[C@@H]32)cc1
InChIKey: XIESSJVMWNJCGZ-VKJFTORMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: Ki = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 282.34, ALogP 4.12, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCC[C@H]32)cc1
InChIKey: XIESSJVMWNJCGZ-HDMKZQKVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: Ki = 4.34 nM (pChEMBL 8.359999656677246)
Descriptors: MW 282.34, ALogP 4.12, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-PSNOLWQVSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): NCc1c(O)ccc2ccccc12
InChIKey: KAGRCSIJBVBXLY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 20575 nM (pChEMBL 4.690000057220459)
Descriptors: MW 173.22, ALogP 2, HBA 2, HBD 2, PSA 46.25, QED 0.69
Compound (SMILES): CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(O)c(O)c1O
InChIKey: PQAPVTKIEGUPRN-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FAM-Bak from human Bcl-xL by FP assay
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 573.71, ALogP 6.9, HBA 6, HBD 4, PSA 123.93, QED 0.18
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccccc2)C2CCCCC2)nn1
InChIKey: NHQOHQQJEZGZHW-REWPJTCUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.54, ALogP 4.76, HBA 5, HBD 1, PSA 83.6, QED 0.7
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C2CCCCC2)nn1
InChIKey: ORQKIPRFYXHIBY-RXVVDRJESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 399.56, ALogP 4.82, HBA 6, HBD 1, PSA 83.6, QED 0.69
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: LZSMGMMAKBCSRL-WDJVXPEUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radioligand [3H]- DAMGO on Opioid receptor mu 1 in monkey brain membranes
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 519.04, ALogP 4.32, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(c2cc(C(=O)O)ccn2)CC1
InChIKey: FIMRNLAKAARHPD-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of Zucker rat DPP4
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 395.46, ALogP 1.24, HBA 6, HBD 2, PSA 109.56, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: RAURUSFBVQLAPW-DNIKMYEQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human recombinant mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 505.01, ALogP 4.02, HBA 5, HBD 2, PSA 78.87, QED 0.6
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIKey: LHHCSNFAOIFYRV-DOVBMPENSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human Cathepsin S
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 519.69, ALogP 1.71, HBA 5, HBD 4, PSA 150.7, QED 0.36
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: QGJUIPDUBHWZPV-SGTAVMJGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.42, ALogP 1.16, HBA 4, HBD 2, PSA 90.35, QED 0.8
Compound (SMILES): Nc1cccc2cnccc12
InChIKey: DTVYNUOOZIKEEX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.57
Compound (SMILES): Cn1c(=O)ccc2ccccc21
InChIKey: QYEMNJMSULGQRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 159.19, ALogP 1.54, HBA 2, HBD 0, PSA 22, QED 0.57
Compound (SMILES): COc1cccc2c(O)c(C(=O)O)cnc12
InChIKey: CDGYPATWKVOBIY-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 64050 nM (pChEMBL 4.190000057220459)
Descriptors: MW 219.2, ALogP 1.65, HBA 4, HBD 2, PSA 79.65, QED 0.8