lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(NCCN3CCOCC3)nc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: QMDDHVPNWRIYII-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 584.45, ALogP 6.64, HBA 9, HBD 3, PSA 87.23, QED 0.21
Compound (SMILES): OCc1cc(Cl)c(Nc2nc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3s2)c(Cl)c1
InChIKey: DZDRWPDHEFKQCG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 486.31, ALogP 6.39, HBA 7, HBD 3, PSA 82.96, QED 0.3
Compound (SMILES): CCCCC(=O)Oc1cccc2c1-c1cc(OC)cc3c1[C@@H](C2)N(CCC)CC3
InChIKey: MUDQDDJDUSCNJB-OAQYLSRUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in rat forebrain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.53, ALogP 5.32, HBA 4, HBD 0, PSA 38.77, QED 0.47
Compound (SMILES): CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(F)cc1
InChIKey: FQQBEIJONNHOOQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 372.42, ALogP 3.56, HBA 4, HBD 1, PSA 76.13, QED 0.71
Compound (SMILES): CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MNRVLDJGPHVQDJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 388.88, ALogP 4.08, HBA 4, HBD 1, PSA 76.13, QED 0.73
Compound (SMILES): CC(C)(C(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HHVWXARVLQJQML-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.83, ALogP 4.55, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): CC(C)(C(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CSRCTMMPOWLLFA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.83, ALogP 4.55, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): CC(C)(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ASGIXSFRPRVPNC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as suppression of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.27, ALogP 5.2, HBA 3, HBD 1, PSA 63.24, QED 0.71
Compound (SMILES): CN(C)C(=O)O[C@@H]1CN[C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: YEIAMNOHYKXSFB-FPOVZHCZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 566.06, ALogP 5.59, HBA 8, HBD 2, PSA 88.61, QED 0.29
Compound (SMILES): O=C(O[C@@H]1CN[C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCOCC1
InChIKey: NKOJMDRKLJSOJR-GMAHTHKFSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 608.09, ALogP 5.36, HBA 9, HBD 2, PSA 97.84, QED 0.28
Compound (SMILES): O=C(O[C@@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCOCC1
InChIKey: NKOJMDRKLJSOJR-GGAORHGYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 608.09, ALogP 5.36, HBA 9, HBD 2, PSA 97.84, QED 0.28
Compound (SMILES): CCNC(=O)O[C@@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: IYINYGZMZPUBOK-CTNGQTDRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by HTRF assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 566.06, ALogP 5.63, HBA 8, HBD 3, PSA 97.4, QED 0.25
Compound (SMILES): CN(C)C(=O)O[C@@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: YEIAMNOHYKXSFB-CTNGQTDRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by HTRF assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 566.06, ALogP 5.59, HBA 8, HBD 2, PSA 88.61, QED 0.29
Compound (SMILES): CNCCC[C@H](c1ccc(Cl)c(Cl)c1)c1cccc2ccccc12.Cl
InChIKey: HTZDWZHFNVWRIK-GMUIIQOCSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from Sprague-dawley rat NET by liquid scintillation spectrophotometry
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 358.31, ALogP 6.28, HBA 1, HBD 1, PSA 12.03, QED 0.51
Compound (SMILES): CNCC[C@@H](c1ccc(Cl)c(Cl)c1)c1cccc2[nH]ccc12.Cl
InChIKey: XFBCITOTFIMYEP-ZOWNYOTGSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from Sprague-dawley rat NET by liquid scintillation spectrophotometry
Measurement: Ki = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 333.26, ALogP 5.22, HBA 1, HBD 2, PSA 27.82, QED 0.66
Compound (SMILES): CNCCC[C@@H](c1ccc(Cl)c(Cl)c1)c1cccc2[nH]ccc12.Cl
InChIKey: FTYURXOVOPEKDO-UQKRIMTDSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from Sprague-dawley rat NET by liquid scintillation spectrophotometry
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 347.29, ALogP 5.61, HBA 1, HBD 2, PSA 27.82, QED 0.56
Compound (SMILES): CNCCC[C@H](c1ccc(Cl)c(Cl)c1)c1cccc2[nH]ccc12.Cl
InChIKey: FTYURXOVOPEKDO-PFEQFJNWSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from Sprague-dawley rat NET by liquid scintillation spectrophotometry
Measurement: Ki = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 347.29, ALogP 5.61, HBA 1, HBD 2, PSA 27.82, QED 0.56
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3c2CCN(c2ncccc2C(F)(F)F)C3)cc1
InChIKey: NGWHRUMEZXSPIC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 439.36, ALogP 5.22, HBA 5, HBD 1, PSA 53.94, QED 0.57
Compound (SMILES): CC(C)(C(=O)Nc1ccc(Cl)c(Br)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WNBYYNNSUGNUKC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.17, ALogP 4.95, HBA 3, HBD 1, PSA 63.24, QED 0.72
Compound (SMILES): CC(C)(C(=O)Nc1ccc(Cl)cc1OC(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RFZLSIBCGIWYTG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.27, ALogP 5.08, HBA 4, HBD 1, PSA 72.47, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1ccc(Cl)cc1C#N)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AEQCRHHKHAEZJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.28, ALogP 4.06, HBA 4, HBD 1, PSA 87.03, QED 0.84
Compound (SMILES): CC(C)(C(=O)NCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WQUUZWCPEXVKMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.86, ALogP 3.21, HBA 3, HBD 1, PSA 63.24, QED 0.9
Compound (SMILES): CC(C)(C(=O)NCc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IXKFOAYMHDSEDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.29, ALogP 4, HBA 3, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCc1cccnc1
InChIKey: NWYDMOZVLPTBJI-FNORWQNLSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 348.38, ALogP 1.67, HBA 5, HBD 2, PSA 105.59, QED 0.74
Compound (SMILES): O=C(O)CCCNc1n[nH]c(=O)[nH]c1=O
InChIKey: IEFQSCKFGFPONZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 214.18, ALogP -1.27, HBA 5, HBD 4, PSA 127.94, QED 0.45
Compound (SMILES): CCNC(=O)O[C@H]1CN[C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: IYINYGZMZPUBOK-PZJWPPBQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 566.06, ALogP 5.63, HBA 8, HBD 3, PSA 97.4, QED 0.25
Compound (SMILES): CN(C)C(=O)O[C@H]1CN[C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: YEIAMNOHYKXSFB-PZJWPPBQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by HTRF assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 566.06, ALogP 5.59, HBA 8, HBD 2, PSA 88.61, QED 0.29
Compound (SMILES): O=C(O[C@H]1CN[C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCOCC1
InChIKey: NKOJMDRKLJSOJR-JTHBVZDNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by HTRF assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 608.09, ALogP 5.36, HBA 9, HBD 2, PSA 97.84, QED 0.28
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3sc(Nc4ncccc4C(F)(F)F)nc23)cc1
InChIKey: GPEVMFKXCXRAMQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 456.38, ALogP 6.01, HBA 7, HBD 2, PSA 75.62, QED 0.37
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: PRUWCTHROOMUJJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 456.28, ALogP 6.9, HBA 6, HBD 2, PSA 62.73, QED 0.35
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3nc(Nc4c(Cl)cccc4Cl)sc23)cc1
InChIKey: DKOMGKYYDKTXAI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 456.28, ALogP 6.9, HBA 6, HBD 2, PSA 62.73, QED 0.35
Compound (SMILES): FC(F)(F)c1ccc(Nc2cccc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: DRSOXCMNFQYUTQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 454.3, ALogP 8.11, HBA 4, HBD 2, PSA 36.95, QED 0.33
Compound (SMILES): CC(C)(C(=O)Nc1ccc(Cl)c(-c2ccco2)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GBYDAJHWAIPJES-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 438.33, ALogP 5.44, HBA 4, HBD 1, PSA 76.38, QED 0.58
Compound (SMILES): Cc1ccc(-c2cncc(NC(=O)C(C)(C)S(=O)(=O)c3ccc(Cl)cc3)c2)s1
InChIKey: SELHIMASMNUSIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 434.97, ALogP 4.96, HBA 5, HBD 1, PSA 76.13, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(Cl)cc2)no1
InChIKey: FIQBLSYSOCCIEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.8, ALogP 2.83, HBA 5, HBD 1, PSA 89.27, QED 0.92
Compound (SMILES): Cc1cnc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(Cl)cc2)s1
InChIKey: GSHYOAZTBVECBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.87, ALogP 3.3, HBA 5, HBD 1, PSA 76.13, QED 0.91
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)C(C)(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YTVVUEHBECILFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as suppression of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.93, ALogP 3.56, HBA 5, HBD 1, PSA 81.06, QED 0.85
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C2CCCO2)c1
InChIKey: ASTDCICFPQKUIL-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.44, ALogP 1.84, HBA 5, HBD 1, PSA 84.94, QED 0.81
Compound (SMILES): CN(c1nc2c(Nc3ccc(C(F)(F)F)cc3)ncnc2s1)c1c(Cl)cccc1Cl
InChIKey: JNZTTZSRFTUGIA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 470.31, ALogP 6.92, HBA 6, HBD 1, PSA 53.94, QED 0.35
Compound (SMILES): Cc1cccc(C)c1Nc1nc2c(Nc3ccc(C(F)(F)F)cc3)ncnc2s1
InChIKey: WQLYHKJBNHINOA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 415.44, ALogP 6.21, HBA 6, HBD 2, PSA 62.73, QED 0.41
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2c(Nc3ccc(C(F)(F)F)cc3)ncnc2s1
InChIKey: GVXKEDWJCUDBKK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 435.86, ALogP 6.55, HBA 6, HBD 2, PSA 62.73, QED 0.38
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3sc(Nc4ccccc4Cl)nc23)cc1
InChIKey: BBQPIILAENKTBC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 421.83, ALogP 6.25, HBA 6, HBD 2, PSA 62.73, QED 0.41
Compound (SMILES): CSc1ccccc1Nc1nc2c(Nc3ccc(C(F)(F)F)cc3)ncnc2s1
InChIKey: IJRDNWKEZCJDEJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 433.48, ALogP 6.31, HBA 7, HBD 2, PSA 62.73, QED 0.36
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(Cl)cc2)no1
InChIKey: JTXKHBABVHIRCA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 384.89, ALogP 3.82, HBA 5, HBD 1, PSA 89.27, QED 0.86
Compound (SMILES): CC1(c2nnc(NC(=O)C(C)(C)S(=O)(=O)c3ccc(Cl)cc3)s2)CCOC1
InChIKey: RZVOLNBRSAOMJA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.95, ALogP 3.06, HBA 7, HBD 1, PSA 98.25, QED 0.78
Compound (SMILES): Cc1ccccc1-c1nnc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(Cl)cc2)s1
InChIKey: XTRAKSRSUMWOJX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 435.96, ALogP 4.36, HBA 6, HBD 1, PSA 89.02, QED 0.64
Compound (SMILES): COC(=O)C1C(=O)c2c([nH]c(C(=O)OC3CCCCC3)c2C)CC1C
InChIKey: SOUPFDNQACDAQX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 347.41, ALogP 2.98, HBA 5, HBD 1, PSA 85.46, QED 0.67
Compound (SMILES): COC(=O)C1C(=O)c2c([nH]c(C(=O)OCC3CCCO3)c2C)CC1C
InChIKey: ONXLEUZXCQNZNJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.38, ALogP 1.82, HBA 6, HBD 1, PSA 94.69, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NC1CCS(=O)(=O)C1
InChIKey: WVNSXHZTOZDVNN-HWKANZROSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.42, ALogP 0.26, HBA 6, HBD 2, PSA 126.84, QED 0.68
Compound (SMILES): CCOC(=O)C(=Cc1c[nH]c2ccc(S(=O)(=O)N(C)C)cc12)C(=O)OCC
InChIKey: LXEGLNQYFVTKMV-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 45320 nM (pChEMBL 4.340000152587891)
Descriptors: MW 394.45, ALogP 1.93, HBA 6, HBD 1, PSA 105.77, QED 0.33
Compound (SMILES): C(=C/CSc1nnnn1-c1ccccc1)\CSc1nnnn1-c1ccccc1
InChIKey: ZYQCUPRYWDJYSQ-BQYQJAHWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.52, ALogP 3.08, HBA 10, HBD 0, PSA 87.2, QED 0.32
Compound (SMILES): CCc1nnc(NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2Cl)s1
InChIKey: HVSLRSOFVFGUPA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 402.93, ALogP 3.04, HBA 6, HBD 1, PSA 92.26, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccccc1Nc1nc2c(Nc3ccc(C(F)(F)F)cc3)ncnc2s1
InChIKey: JPOSVOIPHYRXKN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 465.48, ALogP 5, HBA 8, HBD 2, PSA 96.87, QED 0.43
Compound (SMILES): Cc1ccccc1Nc1nc2c(Nc3ccc(C(F)(F)F)cc3)ncnc2s1
InChIKey: CHESFZLGTUGORE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 401.42, ALogP 5.9, HBA 6, HBD 2, PSA 62.73, QED 0.45
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3sc(Nc4ccccc4C(F)(F)F)nc23)cc1
InChIKey: XQHGCQQMUHLUAG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 455.39, ALogP 6.61, HBA 6, HBD 2, PSA 62.73, QED 0.34
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3sc(Nc4cccc(C(F)(F)F)c4)nc23)cc1
InChIKey: ULXNNVCTYJUTFY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 455.39, ALogP 6.61, HBA 6, HBD 2, PSA 62.73, QED 0.34
Compound (SMILES): C/C(=C\COc1c2ccoc2cc2oc(=O)ccc12)CCC(O)C(C)(C)O
InChIKey: IXZUPBUEKFXTSD-MDWZMJQESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mechanism based inhibition of human cytochrome P450 3A4 measured by nifedipine oxidation, omeprazole 3-hydroxylation and omeprazole sulfoxydation
Measurement: Ki = 5560 nM (pChEMBL 5.25)
Descriptors: MW 372.42, ALogP 3.78, HBA 6, HBD 2, PSA 93.04, QED 0.48
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(CCCCN)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: WAFSHTVICTUASP-VWLOTQADSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 528.72, ALogP 1.73, HBA 6, HBD 5, PSA 168.39, QED 0.15
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3s2)cc1
InChIKey: WOJGQPUVRDMJCB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 455.39, ALogP 6.61, HBA 6, HBD 2, PSA 62.73, QED 0.34
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3sc(Nc4ccccc4)nc23)cc1
InChIKey: IJFLWTXIQNELOS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 387.39, ALogP 5.59, HBA 6, HBD 2, PSA 62.73, QED 0.48
Compound (SMILES): N#Cc1cc(Cl)c(Nc2nc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3s2)c(Cl)c1
InChIKey: XQETYKLTMQHLLJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 481.29, ALogP 6.77, HBA 7, HBD 2, PSA 86.52, QED 0.33
Compound (SMILES): NCc1cc(Cl)c(Nc2nc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3s2)c(Cl)c1
InChIKey: YKIBKPIRIJNMKG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 485.32, ALogP 6.36, HBA 7, HBD 3, PSA 88.75, QED 0.31
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCI
InChIKey: WVKIJZMEKURTIW-HZJYTTRNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH assessed as [3H]AEA hydrolysis preincubated before [3H]AEA substrate addition
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 433.42, ALogP 6.35, HBA 1, HBD 1, PSA 29.1, QED 0.13
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCI
InChIKey: KOHVJRAXSGONGW-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH assessed as [3H]AEA hydrolysis preincubated before [3H]AEA substrate addition
Measurement: IC50 = 4311 nM (pChEMBL 5.369999885559082)
Descriptors: MW 457.44, ALogP 6.68, HBA 1, HBD 1, PSA 29.1, QED 0.12
Compound (SMILES): Cc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: BTDIKAPSRZPGSC-ROUUACIJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT receptor expressed in HEK293 cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 283.37, ALogP 3.1, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): FCCc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: MCNALKIPDZCJNZ-OALUTQOASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT receptor expressed in HEK293 cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 315.39, ALogP 3.31, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): FCCCc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: ROTDEDNYANYXDF-PMACEKPBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT receptor expressed in HEK293 cells
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 329.42, ALogP 3.7, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): COc1cc(S(=O)(=O)NC2CCCCC2C)ccc1-n1cnnn1
InChIKey: UQRHUCJKUSNBND-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.43, ALogP 1.53, HBA 7, HBD 1, PSA 99, QED 0.88
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NCCCN)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: DXEGNZVFQLRMQP-DEOSSOPVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 529.71, ALogP 1.21, HBA 7, HBD 6, PSA 180.42, QED 0.13
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)C3CNC3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: NDNZSZVYHIQKKQ-DEOSSOPVSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 555.71, ALogP 0.61, HBA 7, HBD 6, PSA 183.5, QED 0.17
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCO)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: NFFDOZRPFRQRCW-QHCPKHFHSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 544.68, ALogP 0.77, HBA 7, HBD 6, PSA 191.7, QED 0.17
Compound (SMILES): NC(=O)c1cc(Cl)c(Nc2nc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3s2)c(Cl)c1
InChIKey: MCEYIWVXPLTWDF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 499.31, ALogP 6, HBA 7, HBD 3, PSA 105.82, QED 0.31
Compound (SMILES): COC(=O)c1cc(Cl)c(Nc2nc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3s2)c(Cl)c1
InChIKey: IPPVFLUEUDQFSH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 514.32, ALogP 6.69, HBA 8, HBD 2, PSA 89.03, QED 0.29
Compound (SMILES): O=C(O)c1cc(Cl)c(Nc2nc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3s2)c(Cl)c1
InChIKey: MPUNXWKCXNTKCE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 500.29, ALogP 6.6, HBA 7, HBD 3, PSA 100.03, QED 0.28
Compound (SMILES): CN(c1ccc(C(F)(F)F)cc1)c1ncnc2sc(Nc3c(Cl)cccc3Cl)nc12
InChIKey: QDCWINABJHVJQB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 470.31, ALogP 6.92, HBA 6, HBD 1, PSA 53.94, QED 0.35
Compound (SMILES): CCN1CCN(CCCOc2cc3ncc(C#N)c(Nc4ccc(Sc5nc(C)c(C)n5CC)c(Cl)c4)c3cc2OC)CC1
InChIKey: JHXINQXFXGCUKE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human placenta cloned IGF1R-mediated mouse FDCP1 myeloid cell proliferation
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 634.25, ALogP 6.9, HBA 10, HBD 1, PSA 91.47, QED 0.17
Compound (SMILES): [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O
InChIKey: ODLGMSQBFONGNG-XZMZPDFPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 284.23, ALogP -1.93, HBA 9, HBD 4, PSA 179.59, QED 0.28
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: AUTAZSRNKRMUDE-HAVJAKGFSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst2 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 551.69, ALogP 3.59, HBA 4, HBD 4, PSA 120.32, QED 0.21
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)CC(c2ccccc2)c2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: NXELZZLOHMGXQA-AEHHTFQMSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst2 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 641.82, ALogP 5.57, HBA 4, HBD 4, PSA 120.32, QED 0.13
Compound (SMILES): CC(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN([C@@H](CCCCN)C(=O)NCc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: UORANSRNDKKBHI-BUDDBBPTSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst2 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 475.59, ALogP 2.37, HBA 4, HBD 4, PSA 120.32, QED 0.36
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)CCc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: DINKFNGXYXCXET-CFPLTKAMSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst2 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 565.72, ALogP 3.98, HBA 4, HBD 4, PSA 120.32, QED 0.19
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)c2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: DGURFCUMIPDLKP-KIIRSEDSSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst2 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 537.66, ALogP 3.67, HBA 4, HBD 4, PSA 120.32, QED 0.23
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)c2ccc(Cl)cc2)C1=O.O=C(O)C(F)(F)F
InChIKey: ZOVGXRHGFWDKQE-KIIRSEDSSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst2 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 572.11, ALogP 4.32, HBA 4, HBD 4, PSA 120.32, QED 0.21
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O.O=C(O)C(F)(F)F
InChIKey: MWTMCVFKRUPDMO-WUVDXXIJSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst2 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 613.76, ALogP 5.33, HBA 4, HBD 4, PSA 120.32, QED 0.15
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: RHNGNMWBGQDHCL-WUVDXXIJSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst2 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 627.79, ALogP 5.18, HBA 4, HBD 4, PSA 120.32, QED 0.14
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1=O.O=C(O)C(F)(F)F
InChIKey: NOTDOBQQTIMATG-BRMBYNPVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst2 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 676.82, ALogP 3.92, HBA 6, HBD 5, PSA 161.35, QED 0.14
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)C2CCN(C(=O)c3ccccc3)CC2)C1=O.O=C(O)C(F)(F)F
InChIKey: UAAHGKIBNJJSAH-JVTBPUHLSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst2 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 648.81, ALogP 3.9, HBA 5, HBD 4, PSA 140.63, QED 0.18
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O.O=C(O)C(F)(F)F
InChIKey: ZUFOINAHHJZEII-YJSKTQEYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst2 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 685.85, ALogP 2.95, HBA 6, HBD 4, PSA 160.94, QED 0.18
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)N[C@@H]3Cc4c([nH]c5ccccc45)CN([C@@H](CCCCN)C(=O)NCc4ccccc4)C3=O)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIKey: AOROARHDUIGAQH-ZATLWKIUSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst2 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 725.92, ALogP 3.76, HBA 6, HBD 4, PSA 160.94, QED 0.18
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)N2CCC3(CCc4ccccc43)CC2)C1=O.O=C(O)C(F)(F)F
InChIKey: WNZLKXMIIUCTMO-WUVDXXIJSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst2 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 646.84, ALogP 4.92, HBA 4, HBD 4, PSA 123.56, QED 0.19
Compound (SMILES): NCCCC[C@@H](C(=O)NCCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: WZURUWGFQNMFMZ-CFPLTKAMSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst2 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 565.72, ALogP 3.64, HBA 4, HBD 4, PSA 120.32, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@H](CCCCN)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: FZVLPKXTAMQJHX-BBLJAVFZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst2 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 565.72, ALogP 4.16, HBA 4, HBD 4, PSA 120.32, QED 0.2
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: FZVLPKXTAMQJHX-BMEVIYHTSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst2 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 565.72, ALogP 4.16, HBA 4, HBD 4, PSA 120.32, QED 0.2
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1cccc2ccccc12)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: FKDSJYRAQVLZBV-JVTBPUHLSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst2 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 601.75, ALogP 4.75, HBA 4, HBD 4, PSA 120.32, QED 0.16
Compound (SMILES): COC(=O)[C@H](CCCCN)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: VZIFZIHJHGBPNX-UTSIGBCTSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst2 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 476.58, ALogP 2.45, HBA 5, HBD 3, PSA 117.52, QED 0.32
Compound (SMILES): NCCCC[C@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: AUTAZSRNKRMUDE-XDSAXFAGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst2 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 551.69, ALogP 3.59, HBA 4, HBD 4, PSA 120.32, QED 0.21
Compound (SMILES): CC(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN([C@@H](CCCCN)C(=O)NCCc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: UGHKKZYHWPSEOO-OTTABGKNSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst2 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.62, ALogP 2.41, HBA 4, HBD 4, PSA 120.32, QED 0.33
Compound (SMILES): C[C@H](N)COC(=O)[C@@H](CCCCN)NC(=O)Cc1c(-c2ccc3ccccc3c2)[nH]c2c1ccc1ccccc12
InChIKey: NFVRGDRCCNEGBS-KCWXNJEJSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst5 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 536.68, ALogP 5.19, HBA 5, HBD 4, PSA 123.23, QED 0.14
Compound (SMILES): Cc1csc(-c2nc(N)nc3c2nnn3Cc2ccccc2F)n1
InChIKey: UQZBEXRWKGGPGI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 341.38, ALogP 2.42, HBA 8, HBD 1, PSA 95.4, QED 0.61
Compound (SMILES): Cc1cnc(-c2nc(N)nc3c2nnn3Cc2ccccc2F)s1
InChIKey: QAYSCRQTQREBQP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.38, ALogP 2.42, HBA 8, HBD 1, PSA 95.4, QED 0.61
Compound (SMILES): Nc1nc(-c2ncco2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: YKXAXNRPKPCUCH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 311.28, ALogP 1.65, HBA 8, HBD 1, PSA 108.54, QED 0.61
Compound (SMILES): Nc1nc(-c2cccs2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: VFOPMEYYKVBQQE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 326.36, ALogP 2.72, HBA 7, HBD 1, PSA 82.51, QED 0.63
Compound (SMILES): Nc1nc(-c2cnn[nH]2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: WCWZDKZUOSZJPV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 1294 nM (pChEMBL 5.889999866485596)
Descriptors: MW 311.28, ALogP 0.78, HBA 8, HBD 2, PSA 124.08, QED 0.57
Compound (SMILES): Nc1nc(-c2cncs2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: VVFOTYRTTIHHKA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 327.35, ALogP 2.11, HBA 8, HBD 1, PSA 95.4, QED 0.62
Compound (SMILES): CCC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: CPCMZDILGQJEOE-QHCPKHFHSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 528.68, ALogP 1.8, HBA 6, HBD 5, PSA 171.47, QED 0.22
Compound (SMILES): CCOC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: LUPXQCQGUVPHLX-QHCPKHFHSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 544.68, ALogP 2.02, HBA 7, HBD 5, PSA 180.7, QED 0.21
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccccc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: XIBQTLNUGOHWIX-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 533.7, ALogP 3.11, HBA 5, HBD 4, PSA 142.37, QED 0.23
Compound (SMILES): FC(F)(F)c1ccc(Sc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: RWPXOVAOJJAGFC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 473.33, ALogP 7.31, HBA 6, HBD 1, PSA 50.7, QED 0.32