lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)CC(NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: CBXFHPCTSWVLQQ-JBNCLEAPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-Protease, using a peptide hydrolysis assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 728.85, ALogP 2.27, HBA 8, HBD 7, PSA 195.77, QED 0.08
Compound (SMILES): O=C1c2ccccc2C2(c3cccc4ccccc34)SCCN12
InChIKey: SPRYWRQUZPBNHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibitory activity against HIV-1 Reverse Transcriptase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 317.41, ALogP 4.24, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): S=C1c2ccccc2C2(c3ccccc3)SCCN12
InChIKey: KXGIUDQKXMOGHF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 283.42, ALogP 3.63, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCOCCOc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1
InChIKey: KPHZILOOIGLYMY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 374.46, ALogP 1.25, HBA 6, HBD 2, PSA 105.17, QED 0.34
Compound (SMILES): O=C(O)Cc1c[nH]c2ccc(F)cc12
InChIKey: GWLLOJBOPVNWNF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 193.18, ALogP 1.93, HBA 1, HBD 2, PSA 53.09, QED 0.77
Compound (SMILES): O=C(OC1CC2CCCC1N2)c1ccc([N+](=O)[O-])cc1
InChIKey: BMBATQJOKULRPS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: The binding affinity was measured as inhibition of binding of [3H]- quinuclidinyl benzilate to Muscarinic acetylcholine receptor M1 in membranes of CHO cells
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 276.29, ALogP 2.03, HBA 5, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): N[C@H](Cc1c(O)noc1-c1ccccc1)C(=O)O
InChIKey: JCXLPVAAGYNKBT-SECBINFHSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Compound was evaluated for the inhibition of binding of [3H]glycine to NMDA receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.24, ALogP 1, HBA 5, HBD 3, PSA 109.58, QED 0.74
Compound (SMILES): C(#Cc1ccsc1)CO/N=C1\CN2CCC1C2
InChIKey: HDDBXIZSHYNAEQ-BUHFOSPRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity of [3H]QNB to CHO cells expressing human Muscarinic acetylcholine receptor M2
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 246.34, ALogP 1.81, HBA 4, HBD 0, PSA 24.83, QED 0.45
Compound (SMILES): C(#Cc1cccs1)CO/N=C1\CN2CCC1C2
InChIKey: CXODJKKXKWTUIZ-BUHFOSPRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity of [3H]QNB to CHO cells expressing human Muscarinic acetylcholine receptor M2
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 246.33, ALogP 1.81, HBA 4, HBD 0, PSA 24.83, QED 0.45
Compound (SMILES): CCCc1cncc(OC[C@@H]2CCCN2C)c1
InChIKey: SCCWLILDZVYJOK-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibition of cation efflux in human nAChR alpha4-beta2 expressing K177 cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 234.34, ALogP 2.51, HBA 3, HBD 0, PSA 25.36, QED 0.78
Compound (SMILES): COc1ccc2nc(Sc3ccc(NC(=O)c4cc(Cl)cc(Cl)c4O)cc3)sc2c1
InChIKey: XMVOEWMPRQFBAI-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 477.39, ALogP 6.72, HBA 6, HBD 2, PSA 71.45, QED 0.33
Compound (SMILES): C1=C2CN3CCC45c6ccccc6N6[C@@H]7OCC=C8CN9CCC%10%11c%12ccccc%12N([C@H](OC1)[C@@H]([C@H]64)[C@H]2C[C@H]35)[C@H]%10[C@H]7[C@H]8C[C@H]9%11
InChIKey: CIRUUTNLDXXBKU-YDARVYTHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric inhibition of [3H]NMS (N-methyl-scopolamine) dissociation from porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 1187 nM (pChEMBL 5.929999828338623)
Descriptors: MW 584.76, ALogP 4.27, HBA 6, HBD 0, PSA 31.42, QED 0.43
Compound (SMILES): C=C(C)CCC[C@@]1(C)CCC[C@@]2(C)C1=CC[C@H](C)[C@]2(C)C[C@@H](O)C1=CC(=O)O[C@@H]1O
InChIKey: FCZWYZOCKSBJKA-OCUOUGKISA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: In vitro inhibitory activity against human Cell division cycle 25A
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.6, ALogP 5.45, HBA 4, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(OC(C)C)cc1
InChIKey: HBUCOYMWRVERSG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 344.43, ALogP 1.63, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CC[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@H](O)[C@@H](C)Cc1ccccc1
InChIKey: WBMVJCQAVHUOEK-NGKUXEAYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested in vitro for the inhibition of Squalene synthase activity, measured using juvenile male rat liver microsomes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 650.72, ALogP 2.54, HBA 10, HBD 6, PSA 217.35, QED 0.11
Compound (SMILES): Nc1nc(N)c(SCCCc2cccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2)c(O)n1
InChIKey: YHRWDSHFZKASFT-LBPRGKRZSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor. 
Measurement: Ki = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 449.49, ALogP 1.12, HBA 9, HBD 6, PSA 201.75, QED 0.21
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)NCCC(=O)O)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: HBUBMEGGXARHBW-SMDDNHRTSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of Human Leukocyte Elastase (HLE)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.37, ALogP -1.99, HBA 8, HBD 2, PSA 156.38, QED 0.37
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc1CCC1CNc2nc(N)nc(O)c2S1
InChIKey: JXLUUFBZGXCZRH-AXDSSHIGSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor. 
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 481.56, ALogP 1.7, HBA 10, HBD 6, PSA 187.76, QED 0.31
Compound (SMILES): Sc1nc(-c2ccccc2Cl)nn1Cc1cccc(Cl)c1
InChIKey: BVVNOWWRISDJKJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 < 28 nM (pChEMBL 7.552999973297119)
Descriptors: MW 336.25, ALogP 4.59, HBA 4, HBD 1, PSA 30.71, QED 0.71
Compound (SMILES): COc1ccc(Cn2nc(-c3ccc(Cl)cc3Cl)nc2S)cc1
InChIKey: DYGOJPOFPDPJCP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.27, ALogP 4.6, HBA 5, HBD 1, PSA 39.94, QED 0.69
Compound (SMILES): Sc1nc(-c2cccc(Cl)c2Cl)nn1Cc1ccccc1
InChIKey: XESXGVJQZWEHHU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 336.25, ALogP 4.59, HBA 4, HBD 1, PSA 30.71, QED 0.71
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1.CS(=O)(=O)O
InChIKey: FSEKIHNIDBATFG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (Boc-Phe-Ser-Arg-AMC) for trypsin in vitro.
Measurement: IC50 = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)S2
InChIKey: KXVFDIDJQOTBSL-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor. 
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 461.5, ALogP 1.33, HBA 9, HBD 6, PSA 187.76, QED 0.32
Compound (SMILES): CCOc1ccc2nc(Sc3ccc(NC(=O)c4cc(Cl)cc(Cl)c4NC(=O)c4cc(Cl)cc(Cl)c4O)cc3)sc2c1
InChIKey: PSTRBGUZCZNQFY-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 679.43, ALogP 9.67, HBA 7, HBD 3, PSA 100.55, QED 0.15
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCC[N+]12CCC34c5ccccc5N5[C@@H]6OCC=C7C[N+]8(CCCN9C(=O)c%10ccccc%10C9=O)CCC9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@H](C[C@@H]32)[C@@H]%11[C@H]54)[C@H]9[C@H]6[C@H]7C[C@@H]%108.[Cl-].[Cl-]
InChIKey: CBHZJANCUAMTHB-HZEINAGLSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric inhibition of [3H]NMS (N-methyl-scopolamine) dissociation from porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 961.18, ALogP 6.67, HBA 8, HBD 0, PSA 99.7, QED 0.11
Compound (SMILES): O=[N+]([O-])c1ccc(C[N+]23CCC45c6ccccc6N6[C@@H]7OCC=C8C[N+]9(Cc%10ccc([N+](=O)[O-])cc%10)CCC%10%11c%12ccccc%12N([C@@H]%12OCC=C(C2)[C@H](C[C@@H]43)[C@@H]%12[C@H]65)[C@H]%10[C@H]7[C@H]8C[C@@H]%119)cc1.[Br-].[Br-]
InChIKey: MMJVIJYQHXBUJW-XNEHBFEISA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric inhibition of [3H]NMS (N-methyl-scopolamine) dissociation from porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 857.02, ALogP 7.51, HBA 8, HBD 0, PSA 111.22, QED 0.08
Compound (SMILES): COc1cccc(C#CCO/N=C2\CN3CCC2C3)c1
InChIKey: FXBXWJPMXQHOGD-WUKNDPDISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro Muscarinic acetylcholine receptor M2 binding was evaluated in rat brain membranes by using [3H]- Oxo-M
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 270.33, ALogP 1.75, HBA 4, HBD 0, PSA 34.06, QED 0.48
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(CCc1cccc(C(=O)NC(CCC(=O)O)C(=O)O)c1)S2
InChIKey: KWZIRHHWDJUWDQ-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor. 
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 461.5, ALogP 1.33, HBA 9, HBD 6, PSA 187.76, QED 0.32
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](C(=O)O)NC(=O)[C@@H](Cc2ccc(I)cc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: BUOQECXWZSFKCL-SCDRESIJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]DPDPE from Opioid receptor delta 1 in rat brain membranes, was determined from radioreceptor assay.
Measurement: IC50 = 4.74 nM (pChEMBL 8.319999694824219)
Descriptors: MW 771.7, ALogP 1.72, HBA 9, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): Sc1nc(-c2ccncc2)nn1Cc1ccccc1
InChIKey: CQJLQYCVAAQEPN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 43.6, QED 0.74
Compound (SMILES): C[C@H](NCc1ccc(OCCCc2ccccc2)cc1)C(N)=O
InChIKey: KYGCCDPEFAOIFA-HNNXBMFYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]pentazocine binding to Opioid receptor sigma 1
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 312.41, ALogP 2.66, HBA 3, HBD 2, PSA 64.35, QED 0.7
Compound (SMILES): Sc1nc(-c2ccc(Cl)cc2Cl)nn1Cc1cccc(Cl)c1
InChIKey: NLSGPSLKBTYDDS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 370.69, ALogP 5.24, HBA 4, HBD 1, PSA 30.71, QED 0.64
Compound (SMILES): NCCCOc1ccc(F)cc1
InChIKey: ZIBPUVKKZJRDHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Tested for binding affinity against 5-hydroxytryptamine 1C receptor from rat frontal cortical regions using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 169.2, ALogP 1.55, HBA 2, HBD 1, PSA 35.25, QED 0.69
Compound (SMILES): NCCCC(=O)c1ccc(F)cc1
InChIKey: WIUNBQSCYJOJFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for binding affinity against 5-hydroxytryptamine 1A receptor from rat frontal cortical regions using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 181.21, ALogP 1.75, HBA 2, HBD 1, PSA 43.09, QED 0.72
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1
InChIKey: AUQHYVHKEDXBCG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 358.46, ALogP 2.02, HBA 5, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): O=C(OC1CC2CCCC1N2)C1CCCCC1
InChIKey: MITFBVJTVLMZJU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: The binding affinity was measured as inhibition of binding of [3H]- quinuclidinyl benzilate to Muscarinic acetylcholine receptor M1 in membranes of CHO cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 237.34, ALogP 2.39, HBA 3, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)NCCC(=O)OC(C)(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: CBYXENQRXJYOJD-WMLDXEAASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of Human Leukocyte Elastase (HLE)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 446.48, ALogP -0.74, HBA 9, HBD 1, PSA 145.38, QED 0.39
Compound (SMILES): COC(=O)CCCOC(=O)C1=C(COC(C)=O)CS(=O)(=O)[C@@H]2[C@@H](OC)C(=O)N12
InChIKey: ITDWXUMLHFDNHZ-DZGCQCFKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of Human Leukocyte Elastase (HLE)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.41, ALogP -1.09, HBA 10, HBD 0, PSA 142.58, QED 0.21
Compound (SMILES): Sc1nc(-c2ccccc2Br)nn1Cc1ccccc1
InChIKey: FKZLBZDXOZJIIY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 346.25, ALogP 4.04, HBA 4, HBD 1, PSA 30.71, QED 0.73
Compound (SMILES): O=C(NC1CCN(CCCOc2ccc(F)cc2)CC1)c1ccccc1
InChIKey: SKKSHJJLWQJEOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for binding affinity against 5-hydroxytryptamine 1A receptor from rat frontal cortical regions using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.44, ALogP 3.49, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): Cc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: IBGSIGRPLGVTPB-UKCJKJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding to kappa opioid receptor by using [3H]U-69593 as radioligand in guinea pig cerebellum
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 283.37, ALogP 1.8, HBA 3, HBD 1, PSA 32.7, QED 0.74
Compound (SMILES): CCCN(CCC)C1Cc2cccc(O)c2C1
InChIKey: CJKPENGZQFFKLK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity at D2 dopamine receptor on CHO cell membranes by [3H]PNU-86170 displacement.
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 233.35, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): Cc1ccccc1C12SCCN1C(=O)c1ccccc12
InChIKey: ZOVNBLKRZNPNPX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 281.38, ALogP 3.4, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): O=C1c2ccccc2C2(c3c4ccccc4cc4ccccc34)SCCN12
InChIKey: SLZIXYGPYFYCPU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 367.47, ALogP 5.4, HBA 2, HBD 0, PSA 20.31, QED 0.42
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCn1c-3nc2ccccc2c1=O
InChIKey: JNHSRGXMKPJTEV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.35, ALogP 3.11, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(CCc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s1)S2
InChIKey: HHKAOUMVRGSKLS-QVDQXJPCSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor. 
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.53, ALogP 1.39, HBA 10, HBD 6, PSA 187.76, QED 0.31
Compound (SMILES): COC(=O)N/N=C1\CC2(CCN(C)CC2)OC1C
InChIKey: UCZJCFNMBULWKS-JLHYYAGUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]- pirenzepine from M1 receptor in rat hippocampal membranes
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.32, ALogP 0.97, HBA 5, HBD 1, PSA 63.16, QED 0.71
Compound (SMILES): CN(C)CCCOc1ccc(F)cc1
InChIKey: OMBQJRJVRJSXEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards 5-hydroxytryptamine 5A receptor using lysergic acid diethylamide (LSD) as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 197.25, ALogP 2.16, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CC1OC2(CCN(C)CC2)C/C1=N\NC(=O)c1ccc(C2CCCCC2)cc1
InChIKey: GEAZNLFXOQNWHT-DARPEHSRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]- pirenzepine from M1 receptor in rat hippocampal membranes
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 383.54, ALogP 4.09, HBA 4, HBD 1, PSA 53.93, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: ZGSTVUAZFACDLH-GOSISDBHSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Mus musculus
UniProt: P34960
Assay: Inhibitory activity against mouse macrophage metalloelastase (MME) using [3H]elastin as a substrate
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 392.48, ALogP 2.42, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)O)c2c1
InChIKey: TXWGINUZLBAKDF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 219.24, ALogP 2.11, HBA 2, HBD 2, PSA 62.32, QED 0.83
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)NC(C)(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: MVPSXYQZYZPZRL-SMDDNHRTSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of Human Leukocyte Elastase (HLE)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 374.42, ALogP -0.67, HBA 7, HBD 1, PSA 119.08, QED 0.51
Compound (SMILES): COC(=O)CCOC(=O)C1=C(COC(C)=O)CS(=O)(=O)[C@@H]2[C@@H](OC)C(=O)N12
InChIKey: ILRFJIVVSCSBLC-GXTWGEPZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of Human Leukocyte Elastase (HLE)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.38, ALogP -1.48, HBA 10, HBD 0, PSA 142.58, QED 0.28
Compound (SMILES): C[C@H](NCc1ccc(NCc2cccc(F)c2)cc1)C(N)=O
InChIKey: HODIPNPBBMWJEC-LBPRGKRZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]pentazocine binding to Opioid receptor sigma 1
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 301.37, ALogP 2.4, HBA 3, HBD 3, PSA 67.15, QED 0.74
Compound (SMILES): COc1cccc(Cn2nc(-c3ccc(Cl)cc3Cl)nc2S)c1
InChIKey: RGXGUTSWTNWGMM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 366.27, ALogP 4.6, HBA 5, HBD 1, PSA 39.94, QED 0.69
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: KPQATFGUBIQOEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for binding affinity against 5-hydroxytryptamine 1A receptor from rat frontal cortical regions using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 359.42, ALogP 4.33, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CN(c1ccccc1)C1CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: MYAFMUHLBIBYGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for binding affinity against 5-hydroxytryptamine 1A receptor from rat frontal cortical regions using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 342.46, ALogP 4.2, HBA 3, HBD 0, PSA 15.71, QED 0.7
Compound (SMILES): C[C@H](NC(=O)C(CS)Cc1ccccc1)C(=O)O
InChIKey: OKNXEECYUOGSBZ-FTNKSUMCSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity against recombinant human Leukotriene A4 hydrolase
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 267.35, ALogP 1.36, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): C[C@H](NC(=O)[C@@H](CC(=O)O)Cc1ccccc1)C(=O)O
InChIKey: ZQIDVTXWUJKSQE-GXSJLCMTSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity against recombinant human Leukotriene A4 hydrolase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 279.29, ALogP 0.91, HBA 3, HBD 3, PSA 103.7, QED 0.69
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: BDFWFCFVBOIEON-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity for muscarinic M3 receptor.
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 415.49, ALogP 4.91, HBA 4, HBD 0, PSA 66.69, QED 0.42
Compound (SMILES): O=C(c1ccc(Cl)cc1)N(c1ccc(Br)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: PMQYZWMILDAHGO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity for muscarinic M3 receptor.
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 483.84, ALogP 6.41, HBA 2, HBD 0, PSA 23.55, QED 0.42
Compound (SMILES): CN1CC[C@]23c4c5ccc(-c6ccccc6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: UYKTUWCMVMPLPE-GCAMRICFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding to kappa opioid receptor by using [3H]U-69593 as radioligand in guinea pig cerebellum
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 345.44, ALogP 3.16, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): CN1CC[C@]23c4c5ccc(-c6ccoc6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: WPMZRKCFTBNYRK-ZCZMFWIKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding to kappa opioid receptor by using [3H]U-69593 as radioligand in guinea pig cerebellum
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 335.4, ALogP 2.75, HBA 4, HBD 1, PSA 45.84, QED 0.81
Compound (SMILES): C[C@H](NC(=O)[C@@H](CC(=O)NO)CC1CCCCC1)C(=O)O
InChIKey: DNUOXRXNSVLBFU-GXSJLCMTSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity against recombinant human Leukotriene A4 hydrolase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 300.36, ALogP 1.06, HBA 4, HBD 4, PSA 115.73, QED 0.41
Compound (SMILES): CC1OC2(CCN(C)CC2)C/C1=N\NC(N)=O
InChIKey: BRBMAGNSYPWYAZ-UKTHLTGXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]- pirenzepine from M1 receptor in rat hippocampal membranes
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 240.31, ALogP 0.28, HBA 4, HBD 2, PSA 79.95, QED 0.65
Compound (SMILES): CC1OC2(CCN(C)CC2)C/C1=N\NC(=O)Cc1ccc2ccccc2c1
InChIKey: PMXMZTMMGOYTRQ-BSYVCWPDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]- pirenzepine from M1 receptor in rat hippocampal membranes
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 365.48, ALogP 3.13, HBA 4, HBD 1, PSA 53.93, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](CCSC)C(=O)NO)cc1
InChIKey: RRQKNMDFRICFCC-GOSISDBHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 424.54, ALogP 2.51, HBA 6, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C(=O)NO)C(C)C)cc1
InChIKey: ZGSTVUAZFACDLH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 392.48, ALogP 2.42, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): C[C@H](NCc1ccc(OCCCCc2ccccc2)cc1)C(N)=O
InChIKey: DWHVPAYXTBJTSK-INIZCTEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]pentazocine binding to Opioid receptor sigma 1
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 326.44, ALogP 3.05, HBA 3, HBD 2, PSA 64.35, QED 0.66
Compound (SMILES): C[C@@H](NCc1ccc(NCc2cccc(F)c2)cc1)C(N)=O
InChIKey: HODIPNPBBMWJEC-GFCCVEGCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]pentazocine binding to Opioid receptor sigma 1
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 301.37, ALogP 2.4, HBA 3, HBD 3, PSA 67.15, QED 0.74
Compound (SMILES): C[C@@H](NCc1ccc(OCCCc2ccccc2)cc1)C(N)=O
InChIKey: KYGCCDPEFAOIFA-OAHLLOKOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]pentazocine binding to Opioid receptor sigma 1
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 312.41, ALogP 2.66, HBA 3, HBD 2, PSA 64.35, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NO)cc1
InChIKey: LJXAVTUOWRDMBX-JOCHJYFZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 440.52, ALogP 3, HBA 5, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1)C1CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: SONTZBYHEHUPFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Tested for binding affinity against 5-hydroxytryptamine 1C receptor from rat frontal cortical regions using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.44, ALogP 3.95, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](C)C(=O)NO)cc1
InChIKey: JRCGNOYYZQLNTH-CYBMUJFWSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Mus musculus
UniProt: P34960
Assay: Inhibitory activity against mouse macrophage metalloelastase (MME) using [3H]elastin as a substrate
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 364.42, ALogP 1.78, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(O)[C@H](O)[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIKey: PUPPABMYTYFJCM-ZMWJWDJJSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested in vitro for the inhibition of Squalene synthase activity, measured using juvenile male rat liver microsomes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 654.71, ALogP 1.34, HBA 11, HBD 7, PSA 237.58, QED 0.12
Compound (SMILES): CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCCC(=O)C(C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIKey: WYFZRZSDHUDHRK-SBWBVNQKSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of Squalene synthase activity in juvenile male rat liver microsomes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 636.69, ALogP 2.58, HBA 10, HBD 5, PSA 214.19, QED 0.16
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@H](O)[C@@H](C)Cc1ccccc1
InChIKey: YQJGFEMAMZRZOE-JVCNFDDISA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of Squalene synthase activity in juvenile male rat liver microsomes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 648.7, ALogP 2.31, HBA 10, HBD 6, PSA 217.35, QED 0.09
Compound (SMILES): C[C@H](NC(=O)[C@@H](CCS)CC1CCCCC1)C(=O)O
InChIKey: PXCHRSDAXBCTFP-JQWIXIFHSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity against recombinant human Leukotriene A4 hydrolase
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 287.43, ALogP 2.48, HBA 3, HBD 3, PSA 66.4, QED 0.63
Compound (SMILES): O=C1c2ccccc2C2(c3ccccc3)SCCCN12
InChIKey: AMOCSKAPIOCNAB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 281.38, ALogP 3.48, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): O=C1c2ccccc2C2(c3ccccc3)CCCN12
InChIKey: XNYDFVOFZSYAQP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 249.31, ALogP 3.18, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](CC2CCCCC2)C(=O)NO)cc1
InChIKey: MGXAKMSSIVSBNL-JOCHJYFZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 446.57, ALogP 3.73, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)O
InChIKey: OJCFZTVYDSKXNM-GXSJLCMTSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of [3H]Ala2-Leu-enkephalin binding to Neutral endopeptidase (NEP)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 294.31, ALogP 0.33, HBA 4, HBD 4, PSA 115.73, QED 0.43
Compound (SMILES): O=C(C[C@@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)O)NO
InChIKey: JWBDKOVIYGTOQN-KGLIPLIRSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity against recombinant human Leukotriene A4 hydrolase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 334.37, ALogP 1.21, HBA 4, HBD 3, PSA 106.94, QED 0.54
Compound (SMILES): CCc1cc(CCN2C(=O)c3ccccc3C2=O)c(O)nc1C
InChIKey: OIZHACWNMXZCRJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (RT)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 310.35, ALogP 2.5, HBA 4, HBD 1, PSA 70.5, QED 0.88
Compound (SMILES): CS(=O)(=O)O.N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)O)cc2)cc1
InChIKey: JXMOPIDYHUYOED-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (Boc-Phe-Ser-Arg-AMC) for trypsin in vitro.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 313.31, ALogP 1.84, HBA 4, HBD 4, PSA 125.5, QED 0.29
Compound (SMILES): CCCCC[C@H](O)c1cccc(OCc2cccc(CC(=O)O)c2)c1
InChIKey: HMAHREBMXPXEPY-FQEVSTJZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The compound was tested for inhibitory activity against 5-lipoxygenase in rat polymorphonuclear leukocytes[PMNS]
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.44, ALogP 4.51, HBA 3, HBD 2, PSA 66.76, QED 0.62
Compound (SMILES): CC1OC2(CCN(C)CC2)C/C1=N\NC(=O)C1CCCCC1
InChIKey: QJBCBXQJNXAJTJ-OBGWFSINSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]- pirenzepine from M1 receptor in rat hippocampal membranes
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 307.44, ALogP 2.31, HBA 4, HBD 1, PSA 53.93, QED 0.8
Compound (SMILES): CCCCCCCCCC(=O)N/N=C1\CC2(CCN(C)CC2)OC1C
InChIKey: DNGRLEKYBFBPEF-DYTRJAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]- pirenzepine from M1 receptor in rat hippocampal membranes
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 351.54, ALogP 3.87, HBA 4, HBD 1, PSA 53.93, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NO)cc1
InChIKey: LJXAVTUOWRDMBX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 440.52, ALogP 3, HBA 5, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(C)=O)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIKey: RQFJMMATUSCHTI-VYWSBYOJSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of Squalene synthase activity in juvenile male rat liver microsomes
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 518.51, ALogP 0.33, HBA 10, HBD 5, PSA 214.19, QED 0.21
Compound (SMILES): O=C1c2ccccc2C2(c3ccccc3)Sc3ccccc3CN12
InChIKey: RZLVGHFGMFBRFW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.42, ALogP 4.65, HBA 2, HBD 0, PSA 20.31, QED 0.65
Compound (SMILES): O=C1c2ccccc2C2(c3ccccc3)CCCCN12
InChIKey: JVKLGUOFUHFYRR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 75500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 263.34, ALogP 3.57, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C1c2ccc3ccccc3c2C2(c3ccccc3)SCCN12
InChIKey: YVTMEBBUSDIWCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 317.41, ALogP 4.24, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): FC(F)(F)c1ccc(C[N+]23CCC45c6ccccc6N6[C@@H]7OCC=C8C[N+]9(Cc%10ccc(C(F)(F)F)cc%10)CCC%10%11c%12ccccc%12N([C@@H]%12OCC=C(C2)[C@H](C[C@@H]43)[C@@H]%12[C@H]65)[C@H]%10[C@H]7[C@H]8C[C@@H]%119)cc1.[Br-].[Br-]
InChIKey: ARCCHOYHLJTPMW-FRTADFCCSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric inhibition of [3H]NMS (N-methyl-scopolamine) dissociation from porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 1748 nM (pChEMBL 5.760000228881836)
Descriptors: MW 903.02, ALogP 9.73, HBA 4, HBD 0, PSA 24.94, QED 0.12
Compound (SMILES): O=C1c2cc3ccccc3cc2C2(c3ccccc3)SCCN12
InChIKey: CRBJUEZUUMLQSE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 317.41, ALogP 4.24, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): O=C1c2c(ccc3ccccc23)C2(c3ccccc3)SCCN12
InChIKey: VTMFGMBDAXPINK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.41, ALogP 4.24, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): O=C1c2cccc(Cl)c2C2(c3ccccc3)SCCN12
InChIKey: ZPMAZLRUKJKZGZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 301.8, ALogP 3.74, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): Oc1nc2nc(O)n3c(c-2n1)SCC3
InChIKey: WLIQWAVEWPSTEE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 210.22, ALogP 0.29, HBA 7, HBD 2, PSA 84.06, QED 0.61
Compound (SMILES): Oc1nc2nc(S)nc-2c2n1CCCS2
InChIKey: CKEWFMNZSAGZMS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 240.31, ALogP 1.27, HBA 7, HBD 2, PSA 63.83, QED 0.54
Compound (SMILES): Oc1nc2nc(S)nc-2c2n1CCS2
InChIKey: FKSKBFFPDBVMOE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 226.29, ALogP 0.88, HBA 7, HBD 2, PSA 63.83, QED 0.52
Compound (SMILES): CCC(=O)OC1CC2CCCC1N2C
InChIKey: TUIVYXUOOMYSLZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M1 expressed in CHO cell membranes
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 197.28, ALogP 1.56, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): C=CCN(CC(=O)O)C(=O)/C(C)=C/c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)cc1.CS(=O)(=O)O
InChIKey: VFBJLSMNFHRHPA-GVYCEHEKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (Boc-Phe-Ser-Arg-AMC) for trypsin in vitro.
Measurement: IC50 = 4.13 nM (pChEMBL 8.380000114440918)
Descriptors: MW 421.45, ALogP 2.69, HBA 5, HBD 3, PSA 133.78, QED 0.14
Compound (SMILES): C=CCN(CC(=O)OCC)C(=O)/C(C)=C/c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)cc1.CS(=O)(=O)O
InChIKey: PKBZGVVSSNNHGY-INTLEYBYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (Boc-Phe-Ser-Arg-AMC) for trypsin in vitro.
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 449.51, ALogP 3.17, HBA 6, HBD 2, PSA 122.78, QED 0.14
Compound (SMILES): Cc1ccc2c(c1)Cc1ccccc1N1OC(CN(C)C)CC21
InChIKey: LDUDMYAXGOQOGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells by [125I]R91150 displacement.
Measurement: IC50 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 308.43, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CC1OC2(CCN(C)CC2)C/C1=N\NC(=O)CCCC1CCCCC1
InChIKey: QAYXMZXZSUTAFI-DYTRJAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]- pirenzepine from M1 receptor in rat hippocampal membranes
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 349.52, ALogP 3.48, HBA 4, HBD 1, PSA 53.93, QED 0.77
Compound (SMILES): CC1OC2(CCN(C)CC2)C/C1=N\NC(=O)CC1CCCCC1
InChIKey: HWMSBANARXJQOM-KNTRCKAVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]- pirenzepine from M1 receptor in rat hippocampal membranes
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 321.47, ALogP 2.7, HBA 4, HBD 1, PSA 53.93, QED 0.81
Compound (SMILES): NS(=O)(=O)Oc1ccc(C(=O)Cc2ccccc2)cc1
InChIKey: LAJCCBIGBSYJDP-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase (ES)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 291.33, ALogP 1.69, HBA 4, HBD 1, PSA 86.46, QED 0.85
Compound (SMILES): NS(=O)(=O)Oc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: OHRKDOLDPKANJQ-IZZDOVSWSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of placental microsomal estrone sulfatase (unknown origin) using [3H]-estrone sulphate as substrate incubated for 20 mins by scintillation counting method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 303.34, ALogP 2.17, HBA 4, HBD 1, PSA 86.46, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CC(F)(F)CN)C(=O)O)cc1
InChIKey: AVMOJIXENQBMTQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against dihydrofolate reductase enzyme (DHFR) enzyme isolated from CCRF-CEM human leukemia cells.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 475.46, ALogP 0.39, HBA 10, HBD 5, PSA 199.26, QED 0.29
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3cccc(Cl)c3N2O1
InChIKey: IRIGJBAWLKWASO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells by [125I]R91150 displacement.
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 328.84, ALogP 4.06, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): Cc1cccc2c1C1CC(CN(C)C)ON1c1ccccc1C2
InChIKey: ZTXJDBYCWAXXCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells by [125I]R91150 displacement.
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 308.43, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): Cc1ccc2c(c1)N1OC(CN(C)C)CC1c1ccccc1C2
InChIKey: IEMJYQZKJFERDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells by [125I]R91150 displacement.
Measurement: IC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 308.43, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1ccc2[nH]cc(CC(=O)O)c2c1
InChIKey: COCNDHOPIHDTHK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 205.21, ALogP 1.8, HBA 2, HBD 2, PSA 62.32, QED 0.8
Compound (SMILES): Sc1n[nH]c(-c2ccccc2)n1
InChIKey: JRLMMJNORORYPO-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in DCN1/UBC12 interaction incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 946.85 nM (pChEMBL 6.019999980926514)
Descriptors: MW 177.23, ALogP 1.76, HBA 3, HBD 2, PSA 41.57, QED 0.65