lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(/C=C\c2ccccc2)n1
InChIKey: SISOFUCTXZKSOQ-KHPPLWFESA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 195.26, ALogP 3.56, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#C[C@H](O)c4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WOAZCBPWCCREDO-OGPXJPENSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against Human recombinant Adenosine A2A receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 438.44, ALogP -0.75, HBA 10, HBD 5, PSA 168.64, QED 0.33
Compound (SMILES): CCNc1nc(C#C[C@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JBCZHYLZMXKPBJ-YWYKXHLWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against Human recombinant Adenosine A2A receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 1181 nM (pChEMBL 5.929999828338623)
Descriptors: MW 425.45, ALogP -0.05, HBA 10, HBD 5, PSA 145.78, QED 0.36
Compound (SMILES): CCNc1nc(C#C[C@@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JBCZHYLZMXKPBJ-QHFMHODHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against Human recombinant Adenosine A2A receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 425.45, ALogP -0.05, HBA 10, HBD 5, PSA 145.78, QED 0.36
Compound (SMILES): COc1ccccc1Nc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cs1
InChIKey: APELATXVYUQGPA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.55, ALogP 5.31, HBA 7, HBD 2, PSA 76.14, QED 0.6
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3ccccc3)C2)c2cc(Cl)ccc21
InChIKey: BDWQUHFLKUXBHZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2J6
Assay: Displacement of [3H]PGD2 from mouse CRTH2 receptor expressed in HEK293 cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 384.82, ALogP 2.44, HBA 3, HBD 1, PSA 77.92, QED 0.88
Compound (SMILES): Cc1noc(-c2ccccc2)c1CN1C(=O)CC2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: LXGNNQDDJMZRPP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 479.88, ALogP 2.93, HBA 6, HBD 1, PSA 121.02, QED 0.44
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3cc(Cl)ccc3F)C2=O)c2cc(Cl)ccc21
InChIKey: IXKFWNVFUXXEFY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 451.24, ALogP 2.76, HBA 4, HBD 1, PSA 94.99, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DHRSIRLKLYCBKS-AHNKTNHSSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant APN expressed in HEK293 cells
Measurement: Ki = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 788.95, ALogP 1.58, HBA 9, HBD 8, PSA 248.94, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C
InChIKey: VKZZHWOYPFIRCS-NBLDUJLVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant APN expressed in HEK293 cells
Measurement: Ki = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 788.95, ALogP 1.58, HBA 9, HBD 8, PSA 248.94, QED 0.08
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1ccc(NC2CCCCC2)cc1
InChIKey: SWEAAERORIFOIX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.45, ALogP 5.23, HBA 3, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): CN(c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1)C1CCCCC1
InChIKey: XHJGXIMWIHPSEF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 359.47, ALogP 5.26, HBA 3, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: RJMIEHBSYVWVIN-LLVKDONJSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 281.31, ALogP 3.04, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2ccc3ccccc3c12
InChIKey: QEXQTLSRHJGDRC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 288.3, ALogP 4.32, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): O=C(O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34
InChIKey: AAJQTWWVKREOQP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.33, ALogP 4.63, HBA 2, HBD 1, PSA 54.37, QED 0.44
Compound (SMILES): c1ccc(/C(=N/Nc2nc3ccccc3s2)c2ccccn2)cc1
InChIKey: YAMFSZLGGBDHDG-PYCFMQQDSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.42, ALogP 4.56, HBA 5, HBD 1, PSA 50.17, QED 0.44
Compound (SMILES): C/C(=N\C#N)N(C)Cc1ccc(Cl)nc1
InChIKey: WCXDHFDTOYPNIE-RIYZIHGNSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Binding affinity to freshwater snail Lymnaea stagnalis AChBP assessed as [3H]EPI binding by radioligand binding assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 222.68, ALogP 2.07, HBA 3, HBD 0, PSA 52.28, QED 0.33
Compound (SMILES): Nc1nc(C#C[C@@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CWAZQSMXHLXXQI-JCQVVMGJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against Human recombinant Adenosine A2A receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 397.39, ALogP -0.89, HBA 10, HBD 5, PSA 159.77, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: OVVIBUHLQIYUEU-IWIISZHXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by competitive inhibition of radioligand [3H]DAMGO using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 1603.99
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cs1
InChIKey: XERLNCVIGMCAMO-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 11217 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.99, ALogP 5.97, HBA 7, HBD 2, PSA 76.14, QED 0.52
Compound (SMILES): NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccccc1
InChIKey: PPDLAUCFAOODER-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full length carbonic anhydrase 1 by stopped flow CO2 hydrase assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 330.37, ALogP 1.09, HBA 4, HBD 4, PSA 131.07, QED 0.32
Compound (SMILES): Cc1noc(C)c1CN1C(=O)CC2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: XYJDQXLCZDEIKO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 417.81, ALogP 1.57, HBA 6, HBD 1, PSA 121.02, QED 0.59
Compound (SMILES): Cc1onc(-c2ccccc2)c1CN1C(=O)CC2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: GJBXQPUEBHEYHM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 479.88, ALogP 2.93, HBA 6, HBD 1, PSA 121.02, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC(C)C)P(=O)(O)CC(Cc1cc(-c2ccccc2)no1)C(=O)O
InChIKey: OPZQQVHHLPJGAP-SXZQLXHWSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 559.56, ALogP 2.81, HBA 7, HBD 5, PSA 187.51, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[C@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JFQKRBRCFKDUCY-NBLDUJLVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant APN expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 788.95, ALogP 1.58, HBA 9, HBD 8, PSA 248.94, QED 0.08
Compound (SMILES): C[C@H]1[C@H]2C=C[C@@H]1[C@@H](C(=O)O)[C@@H]2c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
InChIKey: BSAMRWOMXJWVCE-JZKKJFRISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain in presence of 0.01% Triton X-100
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 394.38, ALogP 3.25, HBA 6, HBD 4, PSA 128.2, QED 0.3
Compound (SMILES): CCCCn1c(=O)c2cccnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BWKIOYBQMPZRBR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in KCl-contracted rabbit aortic strips after 60 mins
Measurement: Kd = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 425.5, ALogP 3.89, HBA 7, HBD 1, PSA 94.28, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCN(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: MSETXXOGBLQWSO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.71, ALogP 8.62, HBA 3, HBD 1, PSA 45.23, QED 0.21
Compound (SMILES): CCCCCCCCCN(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: KGQMIDBMCJPWMX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 403.57, ALogP 6.67, HBA 3, HBD 1, PSA 45.23, QED 0.36
Compound (SMILES): CCOc1ccc(NC(=O)c2ccccc2OC)cc1
InChIKey: YOBHVPWWYDUPFT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 271.32, ALogP 3.35, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C)cn2)c(OC)c1
InChIKey: DXZWNXBIUIRQRE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 272.3, ALogP 2.66, HBA 4, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2cc(C)ccn2)cc1
InChIKey: COHNLJWJOJWBLD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 285.3, ALogP 2.36, HBA 4, HBD 2, PSA 80.32, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)Nc2ccc(O)c(C(=O)O)c2)cc1
InChIKey: QDDQSSZZYNCVHC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.35, ALogP 4, HBA 4, HBD 3, PSA 95.86, QED 0.74
Compound (SMILES): Nc1nc(C#C[C@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CWAZQSMXHLXXQI-NSDPQSHHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against Human recombinant Adenosine A2A receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 397.39, ALogP -0.89, HBA 10, HBD 5, PSA 159.77, QED 0.35
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XXCCRHIAIBQDPX-PEWBXTNBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1550.86
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1P(=O)(O)CC(Cc1cc(-c2ccccc2)no1)C(=O)O
InChIKey: CVIOBXUQVJTZCX-BFLQJQPQSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 543.52, ALogP 2.27, HBA 7, HBD 4, PSA 178.72, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QSBGWDDCOJYQGY-KOQODJNWSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of human IRAP soluble domain expressed in HEK293S GnTI(-) cells using Leu-AMC as substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 774.92, ALogP 1.19, HBA 9, HBD 8, PSA 248.94, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1P(=O)(O)CC(Cc1cc(-c2ccccc2)no1)C(=O)O
InChIKey: WGESVKBYQDDGKV-MXQSGTKOSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 519.54, ALogP 3.35, HBA 6, HBD 3, PSA 150.04, QED 0.38
Compound (SMILES): CCOC(=O)/C(C(C)=O)=C1\OC(=O)c2ccccc21
InChIKey: PDPRWZQOTIGGHM-QXMHVHEDSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 260.24, ALogP 1.72, HBA 5, HBD 0, PSA 69.67, QED 0.36
Compound (SMILES): Cc1occc1C(=O)n1nnc2ccccc21
InChIKey: DTUKMQFBFZXVKB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 227.22, ALogP 2.02, HBA 5, HBD 0, PSA 60.92, QED 0.64
Compound (SMILES): CCCCCCCCN(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: YWPSOIQULJMWIC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 389.54, ALogP 6.28, HBA 3, HBD 1, PSA 45.23, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)NCCc1nnc(S(=O)(=O)Cc2ccc(Cl)cc2Cl)o1
InChIKey: KTPSEIKHZBDCBJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.32, ALogP 3.42, HBA 7, HBD 1, PSA 111.39, QED 0.74
Compound (SMILES): CCCCCCCN(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: AWMHHONGKPSWSF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 375.52, ALogP 5.89, HBA 3, HBD 1, PSA 45.23, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(NC(=O)c2cccc(O)c2)nc1
InChIKey: FTYVOWVPARQBQL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 313.36, ALogP 3.02, HBA 4, HBD 3, PSA 91.32, QED 0.81
Compound (SMILES): CN(C)c1ccc(N/C=C\C(=O)c2ccccc2)cc1
InChIKey: NZADGJKUXBUGCH-SEYXRHQNSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 266.34, ALogP 3.56, HBA 3, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): Cc1cc(OCc2nc(N)nc(N)c2-c2ccc(Cl)c(Cl)c2)ccc1[N+](=O)[O-]
InChIKey: WEDPZHMFZWFEPC-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 420.26, ALogP 4.41, HBA 7, HBD 2, PSA 130.19, QED 0.46
Compound (SMILES): O=S(=O)(O)c1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: ZUEJJBKBTNSMGJ-XNIJJKJLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2A receptor of rat striatal tissue
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 423.41, ALogP -0.57, HBA 11, HBD 5, PSA 179.92, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QVUUUSJUORLECR-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Gallus gallus
UniProt: P49892
Assay: Displacement of [125I]ABA from adenosine A1 receptor of chick cerebellar membrane
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 343.34, ALogP 0.18, HBA 9, HBD 4, PSA 125.55, QED 0.53
Compound (SMILES): CC(C)(C)CN(Cc1ccc(C#CCn2cncn2)cc1)c1ccnc(C#N)n1
InChIKey: SNDZVLAKMXZXKJ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.48, ALogP 3.04, HBA 7, HBD 0, PSA 83.52, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC(C)C)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QLFFWDQEWFNAKS-GIVPXCGWSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 492.51, ALogP 2.16, HBA 5, HBD 5, PSA 161.48, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC[C@H](CC(C)C)C(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)O)Cc1ccccc1
InChIKey: RFUHKNDCMIJDQD-ZWHHYXARSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant APN expressed in HEK293 cells
Measurement: Ki = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 817.99, ALogP 2.81, HBA 9, HBD 8, PSA 243.15, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YWCPOAHEVGIUKQ-HOJAQTOUSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of ACE2
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 476.47, ALogP 1.62, HBA 5, HBD 4, PSA 152.69, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GRMCSCYPDCPNRA-SGNDLWITSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 502.55, ALogP 3.44, HBA 4, HBD 4, PSA 132.8, QED 0.31
Compound (SMILES): O=C(Oc1cccnc1)c1cc2ccccc2oc1=O
InChIKey: GITBPKOUXTVFJA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain in presence of 0.01% Triton X-100
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 267.24, ALogP 2.41, HBA 5, HBD 0, PSA 69.4, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1
InChIKey: CTZZUWAZSPNALO-AWEZNQCLSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain in presence of 0.01% Triton X-100
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 447.92, ALogP 4.06, HBA 7, HBD 1, PSA 111.39, QED 0.71
Compound (SMILES): CCCCCCN(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: FIZXTSXGXVTGKK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 361.49, ALogP 5.5, HBA 3, HBD 1, PSA 45.23, QED 0.54
Compound (SMILES): CCCCCN(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: UVNVPJFKMOECTF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 347.46, ALogP 5.11, HBA 3, HBD 1, PSA 45.23, QED 0.6
Compound (SMILES): O=C(/C=C\Nc1ccccn1)c1ccc(Cl)cc1
InChIKey: WXXHFZLFNUHSEB-NTMALXAHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 258.71, ALogP 3.54, HBA 3, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): O=C(/C=C\Nc1ccccc1Br)c1ccccn1
InChIKey: VJCVLWYPAHRUPD-NTMALXAHSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 303.16, ALogP 3.65, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): O=C(/C=C\Nc1ccc(F)cc1)c1ccco1
InChIKey: QQDKMWSFOHOBIR-FPLPWBNLSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 231.23, ALogP 3.23, HBA 3, HBD 1, PSA 42.24, QED 0.65
Compound (SMILES): O=C(O)CCCc1ccc2ccc3ccccc3c2c1
InChIKey: NYIVWTWKIQOBKO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 264.32, ALogP 4.4, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(O)cc1
InChIKey: ISAVYTVYFVQUDY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 206.33, ALogP 4.11, HBA 1, HBD 1, PSA 20.23, QED 0.77
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@@H](O)[C@H]1O
InChIKey: MYNRELUCFAQMFC-QRIDJOKKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for recombinant rat A3-adenosine receptor by the displacement of specific [125I]APNEA or [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5'-N-methyluronamide
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 320.31, ALogP -1.69, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CC(C)(C)CN(Cc1ccc(C#CCN2CCC(N3CCCCC3)CC2)cc1)c1ccnc(C#N)n1
InChIKey: KCOKPLXKOXXOQA-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.69, ALogP 4.7, HBA 6, HBD 0, PSA 59.29, QED 0.55
Compound (SMILES): CC(C)(C)CN(Cc1ccc(C#CCN2CCCCC2)cc1)c1ccnc(C#N)n1
InChIKey: VIPWAQIMALYFOF-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.56, ALogP 4.24, HBA 5, HBD 0, PSA 56.05, QED 0.7
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3cccc(F)c3F)C2=O)c2cc(Cl)ccc21
InChIKey: NVRJDPGUPURMJE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 434.78, ALogP 2.25, HBA 4, HBD 1, PSA 94.99, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC[C@H](CC(C)C)C(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GCFLCRJGOHZHEC-WRRKRXPISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant APN expressed in HEK293 cells
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 803.96, ALogP 2.42, HBA 9, HBD 8, PSA 243.15, QED 0.07
Compound (SMILES): CN(C)P(=O)(/C(=N/c1ccccc1)N1CCCC1)N1CCCC1
InChIKey: FHCNACFDJKNIJX-ISLYRVAYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.4, ALogP 3.62, HBA 2, HBD 0, PSA 39.15, QED 0.48
Compound (SMILES): N[C@@H](Cc1cc(-c2ccc(Cl)cc2Cl)cc(CP(=O)(O)O)c1O)C(=O)O
InChIKey: NYZFUZCCDOSQBG-AWEZNQCLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 420.19, ALogP 3, HBA 4, HBD 5, PSA 141.08, QED 0.45
Compound (SMILES): CCCCN(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: UYXXRZNAVMFMMG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 333.44, ALogP 4.72, HBA 3, HBD 1, PSA 45.23, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: MUZWQZALZQTMBA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 304.39, ALogP 4.78, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CCCN(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: YUSSJLQMQSPFSQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 319.41, ALogP 4.33, HBA 3, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): O=C(/C=C\Nc1cccc(F)c1)c1ccc2c(c1)OCO2
InChIKey: KEZGKNMBDPIMBJ-SREVYHEPSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 285.27, ALogP 3.36, HBA 4, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): c1ccc(-c2ccc(-c3nc(-c4ccccn4)no3)cc2)cc1
InChIKey: QWGJENMOSGJVGI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 299.33, ALogP 4.47, HBA 4, HBD 0, PSA 51.81, QED 0.56
Compound (SMILES): Cc1ccc(-c2nc(-c3ccccc3)no2)c(Cl)c1
InChIKey: VKXJIEMSZDBZKJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 270.72, ALogP 4.37, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: WYZDXEKUWRCKOB-YDSAWKJFSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 304.47, ALogP 4.35, HBA 2, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): CCNc1nc(OCCc2c[nH]c3ccccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LFARSYIFQPUOHL-QTQZEZTPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 454.49, ALogP 0.97, HBA 10, HBD 5, PSA 150.57, QED 0.26
Compound (SMILES): CN1CCN(CC#Cc2ccc(CN(CC(C)(C)C)c3ccnc(C#N)n3)cc2)CC1
InChIKey: RNMYKUPGDRRZHY-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.57, ALogP 3, HBA 6, HBD 0, PSA 59.29, QED 0.7
Compound (SMILES): CC(=O)N1CCN(CC#Cc2ccc(CN(CC(C)(C)C)c3ccnc(C#N)n3)cc2)CC1
InChIKey: CVWJHUXMUWIQJH-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.58, ALogP 2.92, HBA 6, HBD 0, PSA 76.36, QED 0.66
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3csc(-c4cccc(Cl)c4)n3)C2=O)c2cc(Cl)ccc21
InChIKey: NWLZEVBSBHXJKF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 516.36, ALogP 3.75, HBA 6, HBD 1, PSA 107.88, QED 0.41
Compound (SMILES): CCC[C@@H](CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(=O)O
InChIKey: IITMMSBFCWYUDQ-AHFGPNKOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant APN expressed in HEK293 cells
Measurement: Ki = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 789.93, ALogP 2.18, HBA 9, HBD 8, PSA 243.15, QED 0.07
Compound (SMILES): NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: RZIDZIGAXXNODG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human PC3M cells by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 341.85, ALogP 3.15, HBA 4, HBD 2, PSA 70.83, QED 0.77
Compound (SMILES): CCCCCCCc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: XRYFRVDOZOSYGN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 296.41, ALogP 4.85, HBA 2, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): CCCCCCCCc1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: QXGPHMISVLJYDS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.5, ALogP 6.39, HBA 2, HBD 1, PSA 41.99, QED 0.45
Compound (SMILES): CCCCCCCCCc1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: LTHZASJBAIGTJL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.53, ALogP 6.78, HBA 2, HBD 1, PSA 41.99, QED 0.4
Compound (SMILES): CCCCCCc1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: RTKCLHOLWGNTOT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 332.45, ALogP 5.61, HBA 2, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): CCCCCCCc1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: VJFYODCLTPGLMR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.47, ALogP 6, HBA 2, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1
InChIKey: FPYJSJDOHRDAMT-KQWNVCNZSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 568.1, ALogP 3.99, HBA 5, HBD 2, PSA 105.82, QED 0.45
Compound (SMILES): Brc1ccc(-c2nc(-c3ccccn3)no2)o1
InChIKey: MWRCJQDUIXMGTI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 292.09, ALogP 3.15, HBA 5, HBD 0, PSA 64.95, QED 0.73
Compound (SMILES): CCCCS(=N)(=O)CC[C@H](N)C(=O)O
InChIKey: KJQFBVYMGADDTQ-CVSPRKDYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 222.31, ALogP 0.64, HBA 4, HBD 3, PSA 104.24, QED 0.59
Compound (SMILES): Cc1ccc(-c2noc(-c3ccccc3Br)n2)cc1
InChIKey: IJJVPMHKKLHRRK-UHFFFAOYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 315.17, ALogP 4.47, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C\c1cc(Cl)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: XGAPMFLSMNOPPE-PDGQHHTCSA-N
Target: Coagulation factor V (SINGLE PROTEIN), Homo sapiens
UniProt: P12259
Assay: Inhibition of factor 5a-mediated prothrombin activation in human plasma by prothrombinase assay
Measurement: IC50 = 38050 nM (pChEMBL 4.420000076293945)
Descriptors: MW 495.85, ALogP 4.63, HBA 6, HBD 1, PSA 118.85, QED 0.23
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: JERGUCIJOXJXHF-TVWVXWENSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.48, ALogP 3.63, HBA 3, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): CC(C)(C)CN(Cc1ccc(Cn2cncn2)cc1)c1ccnc(C#N)n1
InChIKey: AQZYWOZBYVKGLV-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.45, ALogP 3.04, HBA 7, HBD 0, PSA 83.52, QED 0.67
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3ccc(F)cc3)C2=O)c2cc(Cl)ccc21
InChIKey: YTCBTHYXIOAOBE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 416.79, ALogP 2.11, HBA 4, HBD 1, PSA 94.99, QED 0.61
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3cccc(Cl)c3)C2=O)c2cc(Cl)ccc21
InChIKey: PTGHDUZXAIHWGN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 433.25, ALogP 2.62, HBA 4, HBD 1, PSA 94.99, QED 0.59
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3ccccc3F)C2=O)c2cc(Cl)ccc21
InChIKey: SKLDVYDFQCXARY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 416.79, ALogP 2.11, HBA 4, HBD 1, PSA 94.99, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1(CN)CCCC1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UATCOVGKINYWTJ-LEOAUMQFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant APN expressed in HEK293 cells
Measurement: Ki = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 800.96, ALogP 1.72, HBA 9, HBD 8, PSA 248.94, QED 0.09
Compound (SMILES): NC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: ZYRDOEVRNXUXJJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human PC3M cells by ELISA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 327.82, ALogP 3.07, HBA 4, HBD 2, PSA 70.83, QED 0.76
Compound (SMILES): NCC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: KCWPSUKJCKZEAO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human PC3M cells by ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 355.87, ALogP 3.4, HBA 4, HBD 2, PSA 70.83, QED 0.75
Compound (SMILES): CCCCc1ccc(C(=O)Nc2cccc3cnccc23)cc1
InChIKey: FBFHYVLRXNNMSE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 304.39, ALogP 4.83, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): CCCCc1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: LEGBMUNFZPMJOG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 304.39, ALogP 4.83, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): CCCc1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: ACMQNRGXOSFSMZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 290.37, ALogP 4.44, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CCCCc1ccc(C(=O)Nc2cccc3ccc(O)cc23)cc1
InChIKey: KSWNGABTIMONPN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 319.4, ALogP 5.14, HBA 2, HBD 2, PSA 49.33, QED 0.68
Compound (SMILES): Cc1cc(/C=C/C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc(C)c1O
InChIKey: FLMOTUCGPJDWCT-KQQUZDAGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 322.4, ALogP 4.63, HBA 3, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): Cc1ccc(-c2nc(-c3ccccn3)no2)cc1Cl
InChIKey: DDWOCUSIOXUCPI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 271.71, ALogP 3.76, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): Clc1ccc(-c2nc(-c3ccccn3)no2)cc1Cl
InChIKey: QVQSPLCDHMNQAV-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 292.12, ALogP 4.11, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): CC(C)(C)CN(Cc1ccc(I)cc1)c1ccnc(C#N)n1
InChIKey: OSAMTSGFFZSEDP-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.27, ALogP 4.01, HBA 4, HBD 0, PSA 52.81, QED 0.72
Compound (SMILES): CC(C)(C)CN(Cc1ccccc1)c1ccnc(C#N)n1
InChIKey: OBQRXUXIAHCBPH-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 280.38, ALogP 3.4, HBA 4, HBD 0, PSA 52.81, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CN)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)O)Cc1ccccc1
InChIKey: BRDHXPSHOMSVLE-SORIKHJUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant APN expressed in HEK293 cells
Measurement: Ki = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 802.97, ALogP 1.83, HBA 9, HBD 8, PSA 248.94, QED 0.08
Compound (SMILES): NCC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]cnc23)CC1
InChIKey: ZJJCEVJPCBDRSR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human PC3M cells by ELISA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 356.86, ALogP 2.79, HBA 5, HBD 2, PSA 83.72, QED 0.75