lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IAZFMBPAZYUYAZ-BBACVFHCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as induction of electrically-stimulated muscle contraction
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 703.84, ALogP 2.3, HBA 6, HBD 7, PSA 203.73, QED 0.08
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HTFGJKCOMNOOSW-SNZVYYTPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as induction of electrically-stimulated muscle contraction
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 689.86, ALogP 2.77, HBA 6, HBD 7, PSA 186.66, QED 0.08
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GMXYZKQOJAODEJ-BBACVFHCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membranes
Measurement: Ki = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 704.83, ALogP 2.9, HBA 6, HBD 7, PSA 197.94, QED 0.08
Compound (SMILES): N=C(N)N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VJIZTZDGNUBQTD-YRCZKMHPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 676.77, ALogP 2.28, HBA 6, HBD 7, PSA 197.94, QED 0.08
Compound (SMILES): C=C1C[C@H]([C@H]2C[C@@]34C=C[C@]2(OC)[C@@H]2Oc5c(O[Si](C)(C)C(C)(C)C)ccc6c5[C@@]23CCN(C)[C@@H]4C6)OC1=O
InChIKey: GKSKATUWAYLQMB-PNNRCKMPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 535.76
Compound (SMILES): CO[C@]12C=C[C@@]3(CC1[C@H](C)N=C=S)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: OUKDLWAAMCMZEI-TYYUINELSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 450.6, ALogP 3.88, HBA 6, HBD 1, PSA 54.29, QED 0.42
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)C([C@H](C)N=C=S)C2
InChIKey: XVYDBKXHAQVZDF-MBOWOLJHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 424.57, ALogP 3.41, HBA 6, HBD 0, PSA 43.29, QED 0.42
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4[C@@H](C)N=C=S)[C@@H](C2)N(C)CC[C@]315
InChIKey: XVYDBKXHAQVZDF-QHJTZBTLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 424.57, ALogP 3.41, HBA 6, HBD 0, PSA 43.29, QED 0.42
Compound (SMILES): CO[C@]12C=C[C@@]3(CC1[C@H](C)N=C=S)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: WTVMVUJOBOGEOT-MOEIEMDKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 410.54, ALogP 3.1, HBA 6, HBD 1, PSA 54.29, QED 0.47
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]42C=C[C@@]1(OC)C([C@H](C)N=C=S)C2
InChIKey: CBPASLHMRDUOQC-OQICXIPYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 464.63, ALogP 4.19, HBA 6, HBD 0, PSA 43.29, QED 0.36
Compound (SMILES): C=C1C[C@H]([C@H]2C[C@@]34C=C[C@]2(OC)[C@@H]2Oc5c(O)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)OC1=O
InChIKey: OZWOAKUHWIGMQA-IXUQSROBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 461.56, ALogP 3.26, HBA 6, HBD 1, PSA 68.23, QED 0.42
Compound (SMILES): CC(N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: SMWFVYGXNYUMEG-VWPQHCFXSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of HIV-induced cytopathogenicity in MT-4 cell
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 1952.36
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N1)C(=O)O
InChIKey: VETMHDQWQXEODZ-BTQVPIHLSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of HIV-induced cytopathogenicity in MT-4 cell
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1952.36
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: TUXLEAJGNKFQRS-RVHYNSKXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by displacement of [3H]- DPDPE
Measurement: Ki = 12.97 nM (pChEMBL 7.889999866485596)
Descriptors: MW 439.51, ALogP 1.42, HBA 5, HBD 4, PSA 132.96, QED 0.54
Compound (SMILES): Cc1ccc2occ(/C=N/c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cc1ccc2occ(/C=N/c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cl.Cl.[Zn+2]
InChIKey: KXOOUZXAOCZBEX-HQFQYWSCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human carbonic anhydrase I
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 342.38, ALogP 2.5, HBA 5, HBD 1, PSA 102.73, QED 0.74
Compound (SMILES): Cc1ccc2occ(/C=N/Cc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cc1ccc2occ(/C=N/Cc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cl.Cl.[Zn+2]
InChIKey: GWJLIDCJBDFQOL-LFTHQSICSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human carbonic anhydrase I
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 356.4, ALogP 2.37, HBA 5, HBD 1, PSA 102.73, QED 0.72
Compound (SMILES): Cc1ccc2occ(/C=N/CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cc1ccc2occ(/C=N/CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cl.Cl.[Zn+2]
InChIKey: BSLRSRHKLLBIMD-ZYFFGCARSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human carbonic anhydrase I
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 370.43, ALogP 2.41, HBA 5, HBD 1, PSA 102.73, QED 0.7
Compound (SMILES): Cl.Cl.NS(=O)(=O)c1ccc(/N=C/c2coc3ccccc3c2=O)cc1.NS(=O)(=O)c1ccc(/N=C/c2coc3ccccc3c2=O)cc1.[Zn+2]
InChIKey: ROVHTULICYNRBQ-ZYTRTLBJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human carbonic anhydrase I
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 328.35, ALogP 2.19, HBA 5, HBD 1, PSA 102.73, QED 0.74
Compound (SMILES): Cl.Cl.NS(=O)(=O)c1ccc(C/N=C/c2coc3ccccc3c2=O)cc1.NS(=O)(=O)c1ccc(C/N=C/c2coc3ccccc3c2=O)cc1.[Zn+2]
InChIKey: OWUKBTHCLNNWMT-QPQFWUPLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human carbonic anhydrase I
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 342.38, ALogP 2.06, HBA 5, HBD 1, PSA 102.73, QED 0.73
Compound (SMILES): Cl.Cl.NS(=O)(=O)c1ccc(NCc2coc3ccccc3c2=O)cc1.NS(=O)(=O)c1ccc(NCc2coc3ccccc3c2=O)cc1.[Zn+2]
InChIKey: MIMZFSVRBIRFSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human carbonic anhydrase I
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 330.37, ALogP 2.05, HBA 5, HBD 2, PSA 102.4, QED 0.76
Compound (SMILES): Cl.Cl.NS(=O)(=O)c1ccc(CNCc2coc3ccccc3c2=O)cc1.NS(=O)(=O)c1ccc(CNCc2coc3ccccc3c2=O)cc1.[Zn+2]
InChIKey: WVBLYDYZJDDYDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human carbonic anhydrase I
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 344.39, ALogP 1.73, HBA 5, HBD 2, PSA 102.4, QED 0.73
Compound (SMILES): Cl.Cl.NS(=O)(=O)c1ccc(CCNCc2coc3ccccc3c2=O)cc1.NS(=O)(=O)c1ccc(CCNCc2coc3ccccc3c2=O)cc1.[Zn+2]
InChIKey: HTFHSYLHGKXCRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human carbonic anhydrase I
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 358.42, ALogP 1.77, HBA 5, HBD 2, PSA 102.4, QED 0.65
Compound (SMILES): Cc1ccc2occ(CNc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cc1ccc2occ(CNc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cl.Cl.[Zn+2]
InChIKey: FNVNDLWINXJGHI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human carbonic anhydrase I
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 344.39, ALogP 2.36, HBA 5, HBD 2, PSA 102.4, QED 0.76
Compound (SMILES): Cc1ccc2occ(CNCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cc1ccc2occ(CNCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cl.Cl.[Zn+2]
InChIKey: MAXAWUKCWMLMQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human carbonic anhydrase I
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 358.42, ALogP 2.04, HBA 5, HBD 2, PSA 102.4, QED 0.73
Compound (SMILES): Cc1ccc2occ(CNCCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cc1ccc2occ(CNCCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cl.Cl.[Zn+2]
InChIKey: FCQYCJKIMPOCTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human carbonic anhydrase I
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 372.45, ALogP 2.08, HBA 5, HBD 2, PSA 102.4, QED 0.65
Compound (SMILES): C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)c(CCC(=O)O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]3O)c2C)NC1=O
InChIKey: SCJLWMXOOYZBTH-VVYCZZSLSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of LTC4 uptake (LTC4: 0.05 uM) in bile canalicular membranes from Wistar rat
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 936.92, ALogP -0.77, HBA 16, HBD 12, PSA 356.82, QED 0.09
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3C[C@H]4CCC3C4)ncnc21
InChIKey: PVJGDYDNVNCGBT-XCTBISINSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor using [3H]CHA in rat brain membranes
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 379.85, ALogP 1.28, HBA 8, HBD 3, PSA 105.32, QED 0.69
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(N[C@@H]3C[C@@H]4CC[C@H]3C4)ncnc21
InChIKey: PVJGDYDNVNCGBT-LZABMDAUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor using [3H]CHA in rat brain membranes
Measurement: Ki = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 379.85, ALogP 1.28, HBA 8, HBD 3, PSA 105.32, QED 0.69
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(N[C@H]3C[C@H]4CCC3C4)ncnc21
InChIKey: PVJGDYDNVNCGBT-QCWQUIKUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor using [3H]CHA in rat brain membranes
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 379.85, ALogP 1.28, HBA 8, HBD 3, PSA 105.32, QED 0.69
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)B(O)O.Cl
InChIKey: FAMXOMXKVURGOD-WXLIBGKBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin.
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 432.33
Compound (SMILES): N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: UFYKDFXCZBTLOO-TXICZTDVSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 195.17, ALogP -3.53, HBA 6, HBD 6, PSA 144.24, QED 0.27
Compound (SMILES): CC(=O)O[C@@H]1CC2C(C)(C)[C@H](O)C[C@H](O)[C@@]2(C)C2CC[C@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@]21C
InChIKey: UWNQSONNONTGTF-LTZHBOCPSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 486.61, ALogP 4.34, HBA 7, HBD 2, PSA 106.2, QED 0.6
Compound (SMILES): O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIKey: LRBQNJMCXXYXIU-NRMVVENXSA-N
Target: Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WIS7
Assay: Inhibition Assay: Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics screening system.A solution containing PDH (Lpd=15 μM; DlaT=30 μM; AceE=15 μM) was diluted 2-fold in 100 mM of potassium phosphate buffer (pH 7.0) for the assay. Another reaction solution containing 50 mM potassium phosphate buffer (pH 7.0), 200 μM TPP, 2 mM Pyruvate, 200 μM CoA, 1 mM MgCl2, 1 mM NAD+ was prepared. 5 μL/well of PDH solution was dispensed into 1536-well black plates. Next, 50 nL of each test compound (1 mM dissolved in DMSO) was added into each well. After 30 minutes of incubation, 5 μL/well of reaction solution was added. At the 30th minutes of the reaction, the florescence signal (excitation 360 nm and emission 460 nm) was obtained by Viewlux reader (PerkinElmer).
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1701.21
Compound (SMILES): CC(C)c1ccc2c(c1O)CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3
InChIKey: KPXIBWGPZSPABK-FXAWDEMLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of fluormone-DHT green from His/GST-tagged rat AR ligand binding domain after 4 to 8 hrs by fluorescence polarization assay
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 312.41, ALogP 3.98, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)C(C[C@@H](OC(C)=O)[C@]3(C)C4=CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CCC23)C1(C)C
InChIKey: HNFPPWVGLWDXQQ-JXSKQKFNSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 512.64, ALogP 5.94, HBA 7, HBD 0, PSA 92.04, QED 0.37
Compound (SMILES): COC(=O)C[C@H]1C2(C)CC34OC5(C)O[C@@]6([C@H](OC)C(OC(=O)C(C)C)[C@]7(C)C(/C(=C(/OC)C(C)C)C(=O)O[C@H]7c7ccoc7)[C@@]6(O5)[C@H](OC)[C@@]3(OC)C2OC(C)=O)[C@]14C
InChIKey: UXEQRVDJXHNPFC-YZWLQPDGSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 830.92, ALogP 4.57, HBA 16, HBD 0, PSA 182.95, QED 0.13
Compound (SMILES): CCC(C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)CC23OC2(C)O[C@]14[C@]1(C)[C@@H](CC(=O)OC)C5(C)CC1(O)[C@](O)(C5OC(=O)C1(C)OC1C)[C@@H](OC(C)=O)[C@]34O2
InChIKey: HPSILLNWMJOWNM-UJMOMDHXSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 816.85, ALogP 2.71, HBA 17, HBD 2, PSA 225.32, QED 0.21
Compound (SMILES): N#Cc1c(Cl)cccc1Cl
InChIKey: YOYAIZYFCNQIRF-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated TTR V30M mutant (unknown origin) aggregation preincubated for 30 mins followed by sodium acetate buffer at pH 5.2 addition and measured after 7 days by absorbance based turbidity assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 172.01, ALogP 2.87, HBA 1, HBD 0, PSA 23.79, QED 0.59
Compound (SMILES): Oc1ccc2c3c1OC1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChIKey: NETZHAKZCGBWSS-XDWDPSITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: null: The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human u opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 uM naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 357.45, ALogP 1.71, HBA 5, HBD 3, PSA 73.16, QED 0.75
Compound (SMILES): COC(=O)C[C@H]1C2(C)CC34OC5(C)O[C@@]6([C@H](OC(C)=O)C(OC(C)=O)[C@]7(C)C(/C(=C(/O)C(C)C)C(=O)O[C@H]7c7ccoc7)[C@@]6(O5)[C@H](OC(C)=O)[C@@]3(O)C2OC(=O)C(C)C)[C@]14C
InChIKey: KVAGRMDUXLYLAZ-ZGZXWHTRSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 858.89, ALogP 3.67, HBA 18, HBD 2, PSA 239.09, QED 0.16
Compound (SMILES): CC(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]32[C@]2(C)C(=O)C(O)=C3C(C)(C)C(=O)C=C[C@]3(C)C12
InChIKey: AJTULIWKBMDPCJ-IYGCLJFQSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 480.56, ALogP 4.43, HBA 7, HBD 1, PSA 106.34, QED 0.49
Compound (SMILES): CC[C@@H]1/C=C/C=C/C[C@H](C)[C@@H](O)[C@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)/C=C/C(=O)O[C@H]2[C@@H](C)[C@@H](CC1)O[C@@]1(CC[C@@H](C)[C@@H](C[C@H](C)O)O1)[C@@H]2C
InChIKey: MNULEGDCPYONBU-WMBHJXFZSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of human TASK3 expressed in HEK293 cells by Ti+ flux assay
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 791.08, ALogP 5.88, HBA 11, HBD 5, PSA 180.05, QED 0.22
Compound (SMILES): CC(=O)Oc1c2c(c(CC=C(C)C)c3c1C(=O)C1=C[C@@H]4CC5C(C)(C)OC(C/C=C(\C)C(=O)O)(C4=O)[C@@]15O3)OC(C)(CCC=C(C)C)C=C2
InChIKey: REDMIYQFNIRTDF-AKZXAPPFSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 670.8, ALogP 7.46, HBA 8, HBD 1, PSA 125.43, QED 0.12
Compound (SMILES): N=C1C[N+](CC23CC4CC(CC(C4)C2)C3)=NO1.[Cl-]
InChIKey: JIQKJWBECWWIGB-UHFFFAOYSA-M
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 234.32, ALogP 2.59, HBA 3, HBD 1, PSA 48.45, QED 0.73
Compound (SMILES): CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: HZVLFTCYCLXTGV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in human whole blood assessed as reversal of inhibition of PGE2 mediated LPS-induced TNF alpha production pretreated for 30 mins using 3,3',5,5' tetramethylbiphenyl-4,4'-diamine substrate measured after 20 to 24 hrs by immunoassay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 491.62, ALogP 4.14, HBA 6, HBD 2, PSA 105.98, QED 0.4
Compound (SMILES): C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: SJVQHLPISAIATJ-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 416.87, ALogP 4.48, HBA 6, HBD 2, PSA 88.49, QED 0.45
Compound (SMILES): CC(C)(C)C#Cc1cc(N(C(=O)[C@H]2CC[C@H](C)CC2)[C@H]2CC[C@H](O)CC2)c(C(=O)O)s1
InChIKey: WPMJNLCLKAKMLA-VVPTUSLJSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/translation after 4 days in presence of 40% human serum by luciferase reporter gene assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 445.63, ALogP 5.31, HBA 4, HBD 2, PSA 77.84, QED 0.62
Compound (SMILES): CCS(=O)(=O)O.COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: MMMVNAGRWOJNMW-FJBFXRHMSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human VEGFR1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: QKDRXGFQVGOQKS-CRSSMBPESA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human HA-tagged SGLT1 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 424.95, ALogP 3.17, HBA 6, HBD 3, PSA 79.15, QED 0.66
Compound (SMILES): CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F
InChIKey: ASUGUQWIHMTFJL-QGZVFWFLSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 4253 nM (pChEMBL 5.369999885559082)
Descriptors: MW 392.39, ALogP 3.28, HBA 5, HBD 3, PSA 95.59, QED 0.6
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)ccc32)c[nH]1)C(C)C
InChIKey: BVAZQCUMNICBAQ-PZHYSIFUSA-N
Target: Hepatitis C virus NS5B RNA-dependent RNA polymerase (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q8JXU8
Assay: Inhibition of Hepatitis C virus genotype 1a NS5B polymerase
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 882.03, ALogP 8.12, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)NCC(=O)O)c3ccccc3)cc2S(=O)(=O)C1
InChIKey: XFLQIRAKKLNXRQ-UUWRZZSWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Glycocholic acid Uptake Radiometric Assay: ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric¿SPA Inhibitor IC50 Mean IC50 (nM) was determined.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 695.9, ALogP 6.14, HBA 8, HBD 3, PSA 142.11, QED 0.15
Compound (SMILES): Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1
InChIKey: SYYBDNPGDKKJDU-ZDUSSCGKSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.31, ALogP 2.87, HBA 6, HBD 3, PSA 97.4, QED 0.67
Compound (SMILES): COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: URWYQGVSPQJGGB-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation counting
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 740.26, ALogP 6.43, HBA 9, HBD 6, PSA 165.25, QED 0.08
Compound (SMILES): CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1
InChIKey: XEDHVZKDSYZQBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Agonist activity at 5HT1F receptor (unknown origin) expressed in HEK293 cells measured after 60 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 87.84 nM (pChEMBL 7.059999942779541)
Descriptors: MW 377.37, ALogP 3.28, HBA 4, HBD 1, PSA 62.3, QED 0.83
Compound (SMILES): CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12
InChIKey: PKWRMUKBEYJEIX-DXXQBUJASA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus NS2B-NS3 protease by cell based assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 806.96, ALogP 2.61, HBA 8, HBD 8, PSA 194.92, QED 0.09
Compound (SMILES): CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)c(F)c4)ccn3)CC2)CC1
InChIKey: UQRCJCNVNUFYDX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 633.7, ALogP 4.75, HBA 7, HBD 3, PSA 119.14, QED 0.31
Compound (SMILES): Cl.Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
InChIKey: TWNOICNTTFKOHQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His/Flag-tagged human HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate and trypsin addition and further incubated for 60 mins
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 394.48, ALogP 2.09, HBA 7, HBD 3, PSA 95.31, QED 0.44
Compound (SMILES): CN1CCN([C@@H]2C[C@@H](c3ccccc3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: BYPMJBXPNZMNQD-PZJWPPBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 354.93, ALogP 4.94, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): C#Cc1cnc2nc(O)n(C(CC)CC)c2n1
InChIKey: RSQGZEAXODVTOL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate in presence of NADP
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 230.27, ALogP 1.87, HBA 5, HBD 1, PSA 63.83, QED 0.82
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCCCCCOCC(F)(F)c3ccccc3)ccc(O)c2[nH]1
InChIKey: SFYAXIFVXBKRPK-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibition of 3H]CGP12177 binding to human beta2 adrenoceptor expressed in sf9 cell membranes incubated for 60 mins by scintillation counting method
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 460.52, ALogP 4.23, HBA 5, HBD 4, PSA 94.58, QED 0.29
Compound (SMILES): Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O
InChIKey: NGYNBSHYFOFVLS-LBPRGKRZSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from recombinant human CXCR1 expressed in CHO cell membranes measured after 1 hr by TopCount scintillation counting method
Measurement: IC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.91, ALogP 3.66, HBA 5, HBD 4, PSA 107.53, QED 0.54
Compound (SMILES): CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C
InChIKey: BIDNLKIUORFRQP-XYGFDPSESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 563.67, ALogP 6.12, HBA 6, HBD 1, PSA 110.21, QED 0.13
Compound (SMILES): NCc1ccc(-c2cccc(Cl)c2)cc1
InChIKey: ZQIQUBLIBQYSLO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at Gs-mediated TAAR1 activation (unknown origin) expressed in HEK293 cells pretreated with coelenterazine for 30 mins followed by compound addition by BRET assay
Measurement: EC50 = 112.6 nM (pChEMBL 6.949999809265137)
Descriptors: MW 217.7, ALogP 3.47, HBA 1, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): C[C@@H](CN1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C)OCc1ccccc1
InChIKey: VCCBCXVFGHTDQN-UODBTFMRSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of human GGT1
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 379.54, ALogP 4.91, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): NCc1ccc(-c2cccc(F)c2)cc1
InChIKey: AKTHGMSYKKYNDW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at Gq-mediated TAAR1 activation (unknown origin) expressed in HEK293 cells pretreated with coelenterazine for 30 mins followed by compound addition by BRET assay
Measurement: EC50 = 375.8 nM (pChEMBL 6.420000076293945)
Descriptors: MW 201.24, ALogP 2.95, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): C[C@H]1[C@@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: FIHJKUPKCHIPAT-HXMLZIBGSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.43, ALogP 2.6, HBA 7, HBD 1, PSA 100.52, QED 0.58
Compound (SMILES): O=C(N/N=C/c1cc(Cl)cc(Cl)c1O)c1ccncc1
InChIKey: LKSNAGMUEYRBPX-REZTVBANSA-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 310.14, ALogP 2.86, HBA 4, HBD 2, PSA 74.58, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: BQQYXPHRXIZMDM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 479.59, ALogP 4.25, HBA 7, HBD 3, PSA 95.07, QED 0.36
Compound (SMILES): CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)O
InChIKey: VDGXZSSDCDPCRF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of wild type Plasmodium falciparum DHFR using DHF as substrate assessed as inhibition constant in presence of NADPH by UV-Vis spectrometry analysis
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 360.41, ALogP 2.07, HBA 7, HBD 3, PSA 133.58, QED 0.55
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2Cc1ccccc1
InChIKey: RPMPAQXGZYLEST-GQWLDOHISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 307.44, ALogP 4.12, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC[C@@H]1CCCN1Cc1ccc(Cl)cc1
InChIKey: XAFZUHZKNKPLQG-IBGZPJMESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP-1 induced chemotaxis in THP-1 cells
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 453.89, ALogP 3.87, HBA 3, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): OCCOc1ccccc1CNC[C@@H](O)c1cc(Br)cs1
InChIKey: HXHQENYKJFZYKN-CYBMUJFWSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97S36
Assay: Inhibitory concentration against Streptococcus pneumoniae Phenylalanyl-tRNA synthetase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 372.28, ALogP 2.7, HBA 5, HBD 3, PSA 61.72, QED 0.67
Compound (SMILES): CN1c2ccccc2C(c2ccccc2)=NC[C@H]1CCNC(=O)c1cccs1
InChIKey: PYCHFYLMMMZMSJ-GOSISDBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 from human cloned receptor
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 389.52, ALogP 4.22, HBA 4, HBD 1, PSA 44.7, QED 0.71
Compound (SMILES): CN1c2ccc(Cl)cc2C(c2ccccc2)=NC[C@H]1CCNC(=O)c1cccs1
InChIKey: JEZGMXQLYTYHBX-GOSISDBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 from human cloned receptor
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 423.97, ALogP 4.88, HBA 4, HBD 1, PSA 44.7, QED 0.64
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NC[C@H]1CCNC(=O)c1ccsc1
InChIKey: AVUSYTRJVKZPGP-QGZVFWFLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity determined against Opioid receptor mu 1 from human cloned receptor
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 407.51, ALogP 4.36, HBA 4, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): COc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: YPPFHWFXNYPRSR-QFIPXVFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 414.47, ALogP 3.66, HBA 4, HBD 2, PSA 83.03, QED 0.68
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C2CC3CN(C2)CC31
InChIKey: MRKYTIJPEALHEE-DTEJIXJUSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Compound was evaluated in vivo for the antagonistic activity towards 5-hydroxytryptamine 3 receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 321.81, ALogP 1.61, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@@H]2c2ccccc2)CCN1c1ccc(C2CC2)cc1.Cl
InChIKey: HWIAZSZOEMGGKM-GQKPGDGXSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorescence plate reader
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 469.61, ALogP 3.17, HBA 4, HBD 2, PSA 89.95, QED 0.65
Compound (SMILES): Cl.Cl.O.c1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: UNTLTFBCAWUKJM-VHKRTVIZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter in rat striatum by [3H]citalopram displacement.
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 356.51, ALogP 4.73, HBA 2, HBD 2, PSA 24.06, QED 0.67
Compound (SMILES): Cl.Cl.O=C(O)C(=O)O.c1ccc(C(c2ccccc2)[C@H]2CC[C@@H](NCc3csc4ccccc34)CN2)cc1
InChIKey: BFAPNNILUADHND-XQNHCFQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter in rat striatum by [3H]citalopram displacement.
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 412.6, ALogP 5.94, HBA 3, HBD 2, PSA 24.06, QED 0.41
Compound (SMILES): Cl.Cl.O=C(O)C(=O)O.c1ccc(C(c2ccccc2)[C@H]2CC[C@@H](NCc3cccs3)CN2)cc1
InChIKey: KPRNUHADVBPVIO-NNRDYIRQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter in rat striatum by [3H]citalopram displacement.
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 362.54, ALogP 4.79, HBA 3, HBD 2, PSA 24.06, QED 0.66
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C2CC3CN(C2)CC31
InChIKey: MRKYTIJPEALHEE-YFCKSMKJSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Compound was evaluated in vivo for the antagonistic activity towards 5-hydroxytryptamine 3 receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 321.81, ALogP 1.61, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): BP(=O)(COCCn1cnc2c(N)ncnc21)OP(=O)(O)OP(=O)(O)O
InChIKey: DDGFQFVUOXMMRB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase p66/p51 expressed in Escherichia coli using calf thymus DNA substrate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 428.97
Compound (SMILES): BP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OP(=O)(O)OP(=O)(O)O
InChIKey: DAFWUZMDMACZMN-FXBPHYJTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 wild type reverse transcriptase p66/p51 expressed in Escherichia coli assessed as incorporation of drug to DNA by gel electrophoresis
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 443
Compound (SMILES): Br.CC1(C)C2CC1[C@]1(C)OB(C(CCC/C(S)=N/N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)O[C@@H]1C2
InChIKey: UAQQNLPTVQXSEN-OIAZJYILSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 703.72
Compound (SMILES): BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O
InChIKey: UZMQVXFZXVINDW-PFKVCYQRSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at turkey P2Y1 receptor expressed in human 132N1 receptor assessed as induction of intracellular calcium mobilization
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 616.02
Compound (SMILES): CN(C[C@H](Cc1ccccc1)N(C[C@H](Cc1ccccc1)N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N=O)N=O)N=O.[NaH]
InChIKey: WVKJUXAXRKPEBU-OKOKNOAKSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 624.59, ALogP 7.07, HBA 6, HBD 0, PSA 98.01, QED 0.1
Compound (SMILES): CC(C)C[C@@H](CN(C)N=O)N(C[C@H](Cc1ccccc1)N(CCc1ccccc1)N=O)N=O.[NaH]
InChIKey: ABOLDTUIEZUTDB-WLKYSPGFSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.58, ALogP 4.84, HBA 6, HBD 0, PSA 98.01, QED 0.27
Compound (SMILES): CN(C[C@H](Cc1ccccc1)N(C[C@@H](Cc1cccc2ccccc12)N(CCc1ccccc1)N=O)N=O)N=O.[NaH]
InChIKey: UOIONVWGDNCMHK-ROLVXWJJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 538.65, ALogP 6.18, HBA 6, HBD 0, PSA 98.01, QED 0.12
Compound (SMILES): CN(C[C@H](Cc1ccccc1)N(C[C@H](Cc1cccc2ccccc12)N(CCc1ccccc1)N=O)N=O)N=O.[NaH]
InChIKey: UOIONVWGDNCMHK-ARDORAJISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 538.65, ALogP 6.18, HBA 6, HBD 0, PSA 98.01, QED 0.12
Compound (SMILES): CN(C[C@H](Cc1ccccc1)N(C[C@@H](CC1CCCCC1)N(CCc1ccccc1)N=O)N=O)N=O.[NaH]
InChIKey: FKZPFYVMBZAVSL-MBUXBYMASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 494.64, ALogP 5.76, HBA 6, HBD 0, PSA 98.01, QED 0.22
Compound (SMILES): CCN(N=O)[C@@H](Cc1ccccc1)CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O.[NaH]
InChIKey: FSANZRPVRYRFJG-HRIAXCGHSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 412.49, ALogP 3.81, HBA 6, HBD 0, PSA 98.01, QED 0.35
Compound (SMILES): CC(C)[C@H](CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O)N(CCc1ccccc1)N=O.[NaH]
InChIKey: BPMOSDMGAKKVRO-YPSJUKSRSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 440.55, ALogP 4.45, HBA 6, HBD 0, PSA 98.01, QED 0.3
Compound (SMILES): CN(C[C@H](c1ccccc1)N(C[C@H](Cc1ccccc1)N(CCc1ccccc1)N=O)N=O)N=O.[NaH]
InChIKey: ZCXCTYDKONBIIK-WDBMUBOCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 474.57, ALogP 5.16, HBA 6, HBD 0, PSA 98.01, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: CELKUTCQMPOERU-QIMXYVSTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells by beta-galactosidase assay
Measurement: EC50 = 63300 nM (pChEMBL 4.199999809265137)
Descriptors: MW 2326.7
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)CSC[C@H](NC(=O)CN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: GGDVXOIJAKRXLL-PJYANRIDSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human recombinant polyhistidine-tagged plasma kallikrein expressed in Escherichia coli XL1 blue using Z-FR-AMC as substrate by fluorimetric analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1351.6