lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](C(=O)NC[C@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LJHJNIOBCLQUIS-PKOBYXMFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 492.61, ALogP 3.87, HBA 5, HBD 2, PSA 101.57, QED 0.49
Compound (SMILES): C[C@@H](C(=O)NC[C@@H](COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VUJKAHHLCSGVDB-CTNGQTDRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 548.72, ALogP 5.16, HBA 5, HBD 2, PSA 101.57, QED 0.4
Compound (SMILES): C[C@H](C(=O)NC[C@@H](COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VUJKAHHLCSGVDB-FPOVZHCZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 6.26 nM (pChEMBL 8.199999809265137)
Descriptors: MW 548.72, ALogP 5.16, HBA 5, HBD 2, PSA 101.57, QED 0.4
Compound (SMILES): C[C@H](C(=O)NC[C@@H](COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(Cl)c1
InChIKey: PBLMAPNZDLBYOS-FPOVZHCZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 3.29 nM (pChEMBL 8.479999542236328)
Descriptors: MW 565.18, ALogP 5.68, HBA 5, HBD 2, PSA 101.57, QED 0.36
Compound (SMILES): C[C@@H](C(=O)NC[C@H](COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VUJKAHHLCSGVDB-TZIWHRDSSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 548.72, ALogP 5.16, HBA 5, HBD 2, PSA 101.57, QED 0.4
Compound (SMILES): C[C@H](C(=O)NC[C@H](COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VUJKAHHLCSGVDB-PZJWPPBQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 4.12 nM (pChEMBL 8.380000114440918)
Descriptors: MW 548.72, ALogP 5.16, HBA 5, HBD 2, PSA 101.57, QED 0.4
Compound (SMILES): C[C@H](C(=O)NC[C@H](COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(Cl)c1
InChIKey: PBLMAPNZDLBYOS-PZJWPPBQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 565.18, ALogP 5.68, HBA 5, HBD 2, PSA 101.57, QED 0.36
Compound (SMILES): CN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIKey: OWQUZNMMYNAXSL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 dopamine transporter binding in rat striatal membrane
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 281.4, ALogP 3.89, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: NMKSAYKQLCHXDK-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Inhibition of LuxR-dependent quorum sensing in Vibrio fischeri assessed as reduction of 3-oxo-C6-HSL-induced bioluminescence intensity
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 315.46, ALogP 5.56, HBA 1, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O
InChIKey: SPIUTQOUKAMGCX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 391.47, ALogP 4.41, HBA 5, HBD 0, PSA 59.75, QED 0.6
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
InChIKey: JUUFBMODXQKSTD-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 304.32, ALogP 2.98, HBA 5, HBD 3, PSA 89.27, QED 0.79
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cc(OC)c(O)cc1I)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: IITCVPTZKLXSKQ-ZSVIJTOTSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 754.61, ALogP 5.35, HBA 9, HBD 2, PSA 120.75, QED 0.21
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZDXUKAKRHYTAKV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 611.74, ALogP 6.48, HBA 8, HBD 1, PSA 111.01, QED 0.14
Compound (SMILES): NCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: WIQRCHMSJFFONW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 295.3, ALogP 4.17, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: DUDKAZCAISNGQN-UHFFFAOYSA-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 = 3774.9 nM (pChEMBL 5.420000076293945)
Descriptors: MW 344.46, ALogP 2.73, HBA 5, HBD 1, PSA 62.13, QED 0.83
Compound (SMILES): CN[C@@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-SJKOYZFVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1
InChIKey: BFCDFTHTSVTWOG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.57, ALogP 5.56, HBA 3, HBD 2, PSA 32.26, QED 0.39
Compound (SMILES): Cc1ccc(/C(=C/CN2CCCC2)c2ccccn2)cc1
InChIKey: CBEQULMOCCWAQT-WQRHYEAKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 278.4, ALogP 3.92, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): c1ccc2c(c1)CCNCC2
InChIKey: MWVMYAWMFTVYED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 147.22, ALogP 1.37, HBA 1, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): C[C@H]1CNCCc2ccc(C(F)(F)F)cc21
InChIKey: GBYLNYMTYZRQLE-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 229.25, ALogP 2.95, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): C[C@@H]1CNCCc2ccc(C(F)(F)F)cc21
InChIKey: GBYLNYMTYZRQLE-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 229.25, ALogP 2.95, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): C[C@H]1CNCCc2cc(Cl)c(Cl)cc21
InChIKey: KTCVEIAEKPSBCJ-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): C[C@@H]1CNCCc2cc(Cl)c(Cl)cc21
InChIKey: KTCVEIAEKPSBCJ-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): COc1cc2c(cc1Cl)CCNCC2C
InChIKey: JIFVFWNAYPDOBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 225.72, ALogP 2.6, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): COc1cc2c(cc1Cl)[C@@H](C)CNCC2
InChIKey: SJJIKXOJEDKQRJ-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 225.72, ALogP 2.6, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): COc1cc2c(cc1Cl)[C@H](C)CNCC2
InChIKey: SJJIKXOJEDKQRJ-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 225.72, ALogP 2.6, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): C[C@@H]1CNCCc2ccc(Cl)c(F)c21
InChIKey: LSYBMYCVSJZAMI-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 213.68, ALogP 2.73, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@H](CO)[C@@H]2CO)ccc1O
InChIKey: OGFXBIXJCWAUCH-KPHUOKFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.41, ALogP 2.02, HBA 6, HBD 4, PSA 99.38, QED 0.65
Compound (SMILES): CC[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: DNLSOPHLIKCIIV-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 209.72, ALogP 2.98, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): CC[C@@H]1CNCCc2ccc(Cl)cc21
InChIKey: DNLSOPHLIKCIIV-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 209.72, ALogP 2.98, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): CC1(C)CNCCc2ccc(Cl)cc21
InChIKey: VLULSRBHNANFHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 209.72, ALogP 2.76, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): C[C@H](N)Cc1cccc(C(F)(F)F)c1
InChIKey: MLBHFBKZUPLWBD-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5-HT2B receptor expressed in african green monkey COS7 cells assessed as inhibition constant
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 203.21, ALogP 2.6, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1
InChIKey: UXUFMIJZNYXWDX-VMPITWQZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using H-Gly-Pro-AMC peptide substrate assessed as increase in fluorescence for 20 mins by fluorimetric assay
Measurement: IC50 = 33110 nM (pChEMBL 4.480000019073486)
Descriptors: MW 300.31, ALogP 3.01, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): O=C(O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(Nc3nc4ccc(OC(F)(F)F)cc4s3)c(F)c2)cc1
InChIKey: DMGWDGVBODDSLT-RTBURBONSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 544.53, ALogP 7.43, HBA 6, HBD 2, PSA 88.52, QED 0.19
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1
InChIKey: BOZRFEQDOFSZBV-DHIUTWEWSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant full length human DGAT1 expressed in Sf9 insect cells using 1,2-didecanoyl-sn-glycerol as substrate after 60 mins in presence of palmitoyl-1-14C coenzyme A by scintillation counting
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 428.49, ALogP 5.68, HBA 3, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1)Nc1ccccc1C(F)(F)F
InChIKey: PMXGIZSRXMYXOR-NHCUHLMSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 496.49, ALogP 6.7, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): O=C(Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: OMVIMIJGNZGGRI-DHIUTWEWSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 496.49, ALogP 6.7, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): O=C(Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1)Nc1cccc(F)c1
InChIKey: OIYCWZRYZVULOR-DHIUTWEWSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.48, ALogP 5.82, HBA 3, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): O=C(Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1)Nc1cccc(Cl)c1
InChIKey: NMTNXSFVPYVROS-DHIUTWEWSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 462.93, ALogP 6.33, HBA 3, HBD 3, PSA 95.5, QED 0.37
Compound (SMILES): O=C(Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: WOHJKWLVYWTJDJ-NHCUHLMSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 514.48, ALogP 6.84, HBA 3, HBD 3, PSA 95.5, QED 0.25
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCc2cc(C(F)(F)F)ccc21
InChIKey: QLDCRXZBQVZDEZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 360.34, ALogP 4.39, HBA 2, HBD 3, PSA 69.81, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc2c(c1)CCC2NC(=O)Nc1cccc2[nH]ncc12
InChIKey: TYOYXJNGINZFET-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 348.45, ALogP 4.67, HBA 2, HBD 3, PSA 69.81, QED 0.63
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCc2cc(Br)ccc21
InChIKey: NAEMZEHAVXOQSK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 371.24, ALogP 4.13, HBA 2, HBD 3, PSA 69.81, QED 0.63
Compound (SMILES): CNC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccc(C(=O)[C@@H]4CCC[C@H]4C(=O)O)cc3)cc2)c1
InChIKey: FNAJRLWEZUMJRJ-DNQXCXABSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells
Measurement: IC50 = 994 nM (pChEMBL 6)
Descriptors: MW 485.54, ALogP 5.04, HBA 4, HBD 4, PSA 124.6, QED 0.35
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCc2cc(Cl)ccc21
InChIKey: SBVPKBZNKRFVGA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 326.79, ALogP 4.03, HBA 2, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)[C@@H]4CCC[C@H]4C(=O)O)cc3)cc2F)cc1
InChIKey: DNQIMMFBUCNLFX-FGZHOGPDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 476.5, ALogP 5.83, HBA 4, HBD 3, PSA 104.73, QED 0.37
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)[C@@H]4CCC[C@H]4C(=O)O)cc3)cc2)cc1
InChIKey: FIXXEIAIMXXMQZ-DNQXCXABSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 453.5, ALogP 5.55, HBA 4, HBD 3, PSA 119.29, QED 0.42
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCc2cc(F)ccc21
InChIKey: JBNOOOTYPGAENR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 310.33, ALogP 3.51, HBA 2, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): O=C(Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: HCWAEJBFWIPTDG-DHIUTWEWSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 496.49, ALogP 6.7, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): O=C(Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1)Nc1ccc2c(c1)OCO2
InChIKey: RZNCBRKGQQQKBQ-FGZHOGPDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 472.5, ALogP 5.41, HBA 5, HBD 3, PSA 113.96, QED 0.41
Compound (SMILES): COc1cc(O)c2c(c1)O[C@H](c1ccccc1)CC2=O
InChIKey: ORJDDOBAOGKRJV-AWEZNQCLSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells using Hoechst 33342 staining
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 270.28, ALogP 3.11, HBA 4, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21
InChIKey: URFCJEUYXNAHFI-ZDUSSCGKSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 by EROD assay
Measurement: IC50 = 7906 nM (pChEMBL 5.099999904632568)
Descriptors: MW 256.26, ALogP 2.8, HBA 4, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCc2cc(N3CCCCC3)ccc21
InChIKey: SVYGRCSOIPQXGO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 375.48, ALogP 4.36, HBA 3, HBD 3, PSA 73.05, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)[C@H]3CCC[C@@H]3C(=O)O)cc2)cc1
InChIKey: BOZRFEQDOFSZBV-GOTSBHOMSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 428.49, ALogP 5.68, HBA 3, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCc2c1cccc2N1CCCCC1
InChIKey: ZQOHBQZZPJFTBS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 375.48, ALogP 4.36, HBA 3, HBD 3, PSA 73.05, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@@H]3C(=O)O)cc2)cc1
InChIKey: BOZRFEQDOFSZBV-PKTZIBPZSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 428.49, ALogP 5.68, HBA 3, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCc2c1cccc2N1CCC(C(F)(F)F)CC1
InChIKey: TZTRDENRXZLOMH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 443.47, ALogP 5.15, HBA 3, HBD 3, PSA 73.05, QED 0.52
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCc2c(C3CC3)cccc21
InChIKey: QGUIWBVGCWJETD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 332.41, ALogP 4.25, HBA 2, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCc2cc(C3CC3)ccc21
InChIKey: HCQDPMHQCMBWIJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 332.41, ALogP 4.25, HBA 2, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCc2c1cccc2C(F)(F)F
InChIKey: OXMKYONMECXXGJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 360.34, ALogP 4.39, HBA 2, HBD 3, PSA 69.81, QED 0.63
Compound (SMILES): CC(C)(C)c1cccc2c1CCC2NC(=O)Nc1cccc2[nH]ncc12
InChIKey: JONVCMQRFWSVMA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 348.45, ALogP 4.67, HBA 2, HBD 3, PSA 69.81, QED 0.63
Compound (SMILES): COc1ccc2c(c1)CCC2NC(=O)Nc1cccc2[nH]ncc12
InChIKey: ZBISBOUCIVCJOF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 322.37, ALogP 3.38, HBA 3, HBD 3, PSA 79.04, QED 0.69
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCc2c1cccc2N1CCCC1
InChIKey: UOHCGMBECWOBEU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK8
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.45, ALogP 3.97, HBA 3, HBD 3, PSA 73.05, QED 0.66
Compound (SMILES): CC(C)(C#N)c1cccc2c1CCC2NC(=O)Nc1cccc2[nH]ncc12
InChIKey: XOZDBVYABUEFNZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 359.43, ALogP 4.17, HBA 3, HBD 3, PSA 93.6, QED 0.65
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCc2c1cccc2N1CCOCC1
InChIKey: ASHXOMOCDINDTE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 377.45, ALogP 3.21, HBA 4, HBD 3, PSA 82.28, QED 0.65
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCc2c1ccc(F)c2N1CCOCC1
InChIKey: JYYDBVOVDJIMDV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.44, ALogP 3.35, HBA 4, HBD 3, PSA 82.28, QED 0.64
Compound (SMILES): Cc1cccc2c1CCC2NC(=O)Nc1cccc2[nH]ncc12
InChIKey: IKMATCBNKRNPBM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 306.37, ALogP 3.68, HBA 2, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)CCC2NC(=O)Nc1cccc2[nH]ncc12
InChIKey: YPTLZNNIGSSJPU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 306.37, ALogP 3.68, HBA 2, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): COc1ccc(-c2nc3ccccc3o2)cc1OC
InChIKey: WMXBQSRSJSTSOW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 255.27, ALogP 3.51, HBA 4, HBD 0, PSA 44.49, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)C(NC(=O)Nc1cccc3[nH]ncc13)CC2
InChIKey: ICPVUQZAKSTNQF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 306.37, ALogP 3.68, HBA 2, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): Cc1cccc2c1C(NC(=O)Nc1cccc3[nH]ncc13)CC2
InChIKey: QDWZACMXOZMDBC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 306.37, ALogP 3.68, HBA 2, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCc2ccccc21
InChIKey: RWTGUVQQZUDDEW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 292.34, ALogP 3.37, HBA 2, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCc2ncccc21
InChIKey: HXKSQEUAEPFHGL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 293.33, ALogP 2.77, HBA 3, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCc2cccnc21
InChIKey: MNELSNAYLAVDIE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 293.33, ALogP 2.77, HBA 3, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc2c(c1)CC(F)C2NC(=O)Nc1cccc2[nH]ncc12
InChIKey: GNRVWTIJRDMIID-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 366.44, ALogP 4.62, HBA 2, HBD 3, PSA 69.81, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc2c(c1)CC(F)(F)C2NC(=O)Nc1cccc2[nH]ncc12
InChIKey: BGZQKFANVOPJDS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 384.43, ALogP 4.91, HBA 2, HBD 3, PSA 69.81, QED 0.59
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCOc2cc(C(F)(F)F)ccc21
InChIKey: LNRLQTQYVBBJBO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 376.34, ALogP 4.23, HBA 3, HBD 3, PSA 79.04, QED 0.63
Compound (SMILES): CN1CCC(NC(=O)Nc2cccc3[nH]ncc23)c2ccc(C(F)(F)F)cc21
InChIKey: ITFPFVZGWFKJMG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 389.38, ALogP 4.28, HBA 3, HBD 3, PSA 73.05, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc2c(c1)CC[C@H]2NC(=O)Nc1cccc2[nH]ncc12
InChIKey: TYOYXJNGINZFET-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 348.45, ALogP 4.67, HBA 2, HBD 3, PSA 69.81, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc2c(c1)CC[C@@H]2NC(=O)Nc1cccc2[nH]ncc12
InChIKey: TYOYXJNGINZFET-SFHVURJKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 348.45, ALogP 4.67, HBA 2, HBD 3, PSA 69.81, QED 0.63
Compound (SMILES): CCC(C)CNc1nc(C#N)nc2c1ncn2C1CCCC1
InChIKey: ZTSOFSLXLDHJPG-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.39, ALogP 3.27, HBA 6, HBD 1, PSA 79.42, QED 0.92
Compound (SMILES): CCC(C)CNc1nc(C#N)nc2c1ncn2Cc1ccccc1
InChIKey: GNSCEXSWZIAABK-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.4, ALogP 3.2, HBA 6, HBD 1, PSA 79.42, QED 0.75
Compound (SMILES): CCCn1cnc2c(NC3CCCCC3)nc(C#N)nc21
InChIKey: ZHUNGDQXZYMKSH-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 284.37, ALogP 2.85, HBA 6, HBD 1, PSA 79.42, QED 0.93
Compound (SMILES): N#Cc1nc(NC2CCCCC2)c2ncn(C3CCCCC3)c2n1
InChIKey: ROMRXCCECCWMGR-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 324.43, ALogP 3.95, HBA 6, HBD 1, PSA 79.42, QED 0.92
Compound (SMILES): N#Cc1nc(NC2CCCCC2)c2ncn(Cc3ccccc3)c2n1
InChIKey: MJSSCFDEXZRCPV-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 332.41, ALogP 3.49, HBA 6, HBD 1, PSA 79.42, QED 0.79
Compound (SMILES): CCCCCCNc1nc(C#N)nc2c1ncn2CCCC
InChIKey: RYFPWQCGYLXDJP-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 300.41, ALogP 3.49, HBA 6, HBD 1, PSA 79.42, QED 0.72
Compound (SMILES): CCCCCCNc1nc(C#N)nc2c1ncn2C1CCCC1
InChIKey: BVRSLBXWPHKSJG-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 312.42, ALogP 3.81, HBA 6, HBD 1, PSA 79.42, QED 0.79
Compound (SMILES): CCCCCCNc1nc(C#N)nc2c1ncn2CC1CCCCC1
InChIKey: NUYBDXDVNLSODU-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 340.48, ALogP 4.27, HBA 6, HBD 1, PSA 79.42, QED 0.73
Compound (SMILES): CCCCCCNc1nc(C#N)nc2c1ncn2Cc1ccccc1
InChIKey: NLJNMPOTDLUDMP-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 334.43, ALogP 3.74, HBA 6, HBD 1, PSA 79.42, QED 0.63
Compound (SMILES): CCCCn1cnc2c(NC(C)c3ccccc3)nc(C#N)nc21
InChIKey: GNQZKFRLHCGMDC-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 320.4, ALogP 3.67, HBA 6, HBD 1, PSA 79.42, QED 0.75
Compound (SMILES): CC(Nc1nc(C#N)nc2c1ncn2C1CCCC1)c1ccccc1
InChIKey: IUCQWDIIMRIVIR-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 332.41, ALogP 3.99, HBA 6, HBD 1, PSA 79.42, QED 0.78
Compound (SMILES): CC(Nc1nc(C#N)nc2c1ncn2Cc1ccccc1)c1ccccc1
InChIKey: WORNFRHADBIESE-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 354.42, ALogP 3.92, HBA 6, HBD 1, PSA 79.42, QED 0.59
Compound (SMILES): COc1ccc(CNc2nc(C#N)nc3c2ncn3C2CCCC2)cc1
InChIKey: OQBOMLCSQVWCDY-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 348.41, ALogP 3.43, HBA 7, HBD 1, PSA 88.65, QED 0.76
Compound (SMILES): CCCCn1cnc2c(NCc3cccc(C)c3)nc(C#N)nc21
InChIKey: VPPYZABEIKRCIY-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 320.4, ALogP 3.42, HBA 6, HBD 1, PSA 79.42, QED 0.75
Compound (SMILES): Cc1cccc(CNc2nc(C#N)nc3c2ncn3C2CCCC2)c1
InChIKey: SYHDEJTZCFKEDF-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 332.41, ALogP 3.73, HBA 6, HBD 1, PSA 79.42, QED 0.79
Compound (SMILES): Cc1cccc(CNc2nc(C#N)nc3c2ncn3CC2CCCCC2)c1
InChIKey: DYRCMJNRMRURAG-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 360.47, ALogP 4.2, HBA 6, HBD 1, PSA 79.42, QED 0.74
Compound (SMILES): Cc1cccc(CNc2nc(C#N)nc3c2ncn3Cc2ccccc2)c1
InChIKey: RQZKMGQIIYHOMZ-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 354.42, ALogP 3.67, HBA 6, HBD 1, PSA 79.42, QED 0.59
Compound (SMILES): CCCCn1cnc2c(NCc3ccccc3)nc(C#N)nc21
InChIKey: OJVVVZACBFLFEJ-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.37, ALogP 3.11, HBA 6, HBD 1, PSA 79.42, QED 0.76
Compound (SMILES): N#Cc1nc(NCc2ccccc2)c2ncn(C3CCCC3)c2n1
InChIKey: CZGLTILLPOGJQV-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 318.38, ALogP 3.43, HBA 6, HBD 1, PSA 79.42, QED 0.8
Compound (SMILES): N#Cc1nc(NCc2ccccc2)c2ncn(Cc3ccccc3)c2n1
InChIKey: VVLPZPSTQWLQHU-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 340.39, ALogP 3.36, HBA 6, HBD 1, PSA 79.42, QED 0.6
Compound (SMILES): CCCCn1cnc2c(NCc3ccc(Cl)cc3)nc(C#N)nc21
InChIKey: JEHKBLKZIKUZHP-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 340.82, ALogP 3.76, HBA 6, HBD 1, PSA 79.42, QED 0.74
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(C3CCCC3)c2n1
InChIKey: LHGWBSNUEPWJCY-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 352.83, ALogP 4.08, HBA 6, HBD 1, PSA 79.42, QED 0.76
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(CC3CCCCC3)c2n1
InChIKey: KEEIQIFZIITAFA-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 380.88, ALogP 4.54, HBA 6, HBD 1, PSA 79.42, QED 0.7
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(Cc3ccccc3)c2n1
InChIKey: XWFQZSCSHNDSBG-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 374.84, ALogP 4.01, HBA 6, HBD 1, PSA 79.42, QED 0.57
Compound (SMILES): N#Cc1nc(NCCc2ccccc2)c2ncn(Cc3cccnc3)c2n1
InChIKey: DQRYWCIRYCHUDT-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.41, ALogP 2.8, HBA 7, HBD 1, PSA 92.31, QED 0.57
Compound (SMILES): CCCCn1cnc2c(NCCc3ccccc3)nc(C#N)nc21
InChIKey: ZEBCPVCHEGBUSK-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.4, ALogP 3.15, HBA 6, HBD 1, PSA 79.42, QED 0.72
Compound (SMILES): N#Cc1nc(NCCc2ccccc2)c2ncn(Cc3ccccc3)c2n1
InChIKey: ZEDKWPPQXLMPKJ-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 354.42, ALogP 3.4, HBA 6, HBD 1, PSA 79.42, QED 0.57
Compound (SMILES): CCCCn1cnc2c(NCc3ccc(OC)cc3)nc(C#N)nc21
InChIKey: POVXXMYAQGIGCL-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 336.4, ALogP 3.12, HBA 7, HBD 1, PSA 88.65, QED 0.71
Compound (SMILES): COc1ccc(CNc2nc(C#N)nc3c2ncn3Cc2ccccc2)cc1
InChIKey: OYSZBLDJZXWWEI-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 370.42, ALogP 3.37, HBA 7, HBD 1, PSA 88.65, QED 0.56
Compound (SMILES): Cc1ccc(CNc2nc(C#N)nc3c2ncn3CCCO)cc1
InChIKey: DBHAVZJJDUOEBA-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 322.37, ALogP 2, HBA 7, HBD 2, PSA 99.65, QED 0.72
Compound (SMILES): CCCCn1cnc2c(NCc3ccc(C)cc3)nc(C#N)nc21
InChIKey: VZJXSBONGBQGBX-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 320.4, ALogP 3.42, HBA 6, HBD 1, PSA 79.42, QED 0.75
Compound (SMILES): Cc1ccc(CNc2nc(C#N)nc3c2ncn3Cc2ccccc2)cc1
InChIKey: NCGRBTKXMFCNAP-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 354.42, ALogP 3.67, HBA 6, HBD 1, PSA 79.42, QED 0.59
Compound (SMILES): N#Cc1nc(NCc2ccccc2)c2ncn(CCCO)c2n1
InChIKey: OSKOJPCCSWWEKX-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 308.35, ALogP 1.69, HBA 7, HBD 2, PSA 99.65, QED 0.72
Compound (SMILES): N#Cc1nc(NCc2ccccc2)c2ncn(CC3CCCCO3)c2n1
InChIKey: WPDTYPDQZJAERM-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 348.41, ALogP 2.88, HBA 7, HBD 1, PSA 88.65, QED 0.76
Compound (SMILES): COc1ccc(Cn2cnc3c(NCc4ccccc4)nc(C#N)nc32)cc1
InChIKey: PXLXYOHPKUEUNC-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 370.42, ALogP 3.37, HBA 7, HBD 1, PSA 88.65, QED 0.56
Compound (SMILES): N#Cc1nc(NCc2ccccc2)c2ncn(Cc3cccc(C(F)(F)F)c3)c2n1
InChIKey: BHLKXLASADGJLD-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 408.39, ALogP 4.38, HBA 6, HBD 1, PSA 79.42, QED 0.53