lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@H](Sc2ccccc2)C[C@H]1C(=O)O
InChIKey: HWMBMUPESDGTNC-CZGNIMDHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against angiotensin I converting enzyme of rats.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.56, ALogP 2.9, HBA 5, HBD 3, PSA 106.94, QED 0.5
Compound (SMILES): FC(F)(F)c1ccccc1
InChIKey: GETTZEONDQJALK-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 146.11, ALogP 2.71, HBA 0, HBD 0, PSA 0, QED 0.53
Compound (SMILES): CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: RJMIEHBSYVWVIN-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Rattus norvegicus
UniProt: P02692
Assay: Displacement of 1-anilinonaphthalene-8-sulphonic acid from rat recombinant L-FABP high binding affinity site expressed in Escherichia coli BL21 by competitive fluorescence displacement assay
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 281.31, ALogP 3.04, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): C[C@H](CS)C(=O)N1C[C@@H](Sc2ccc(Cl)cc2)C[C@H]1C(=O)O
InChIKey: UHTIAEBQXCNUHI-ICCXJUOJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against angiotensin I converting enzyme of rats.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 359.9, ALogP 3.05, HBA 4, HBD 2, PSA 57.61, QED 0.79
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)NS(C)(=O)=O)c1ccc2c(c1)OCO2
InChIKey: BZNIKCMSWPBYNN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of human endothelin A (ETA) receptor expressed in CHO cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 620.77, ALogP 5.49, HBA 9, HBD 1, PSA 121.64, QED 0.22
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)NS(=O)(=O)c1ccc(CC(C)C)s1)c1ccc2c(c1)OCO2
InChIKey: HDHCADXZMJNZJH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of human endothelin A (ETA) receptor expressed in CHO cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 702.9, ALogP 7.23, HBA 10, HBD 1, PSA 121.64, QED 0.14
Compound (SMILES): Brc1ccccc1
InChIKey: QARVLSVVCXYDNA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 157.01, ALogP 2.45, HBA 0, HBD 0, PSA 0, QED 0.54
Compound (SMILES): Clc1ccccc1
InChIKey: MVPPADPHJFYWMZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 112.56, ALogP 2.34, HBA 0, HBD 0, PSA 0, QED 0.48
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CNC(=O)C[C@H](NC(=O)[C@H](C)CNC1=O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: RYKUVFWRJUHGJW-HFDYSIKMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: pA2 value against Tachykinin receptor 2 in rat vas deferens
Measurement: Kd = 0.2239 nM (pChEMBL 9.649999618530273)
Descriptors: MW 714.82, ALogP -0.29, HBA 7, HBD 8, PSA 219.49, QED 0.17
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CNC(=O)C[C@H](NC(=O)[C@H](CSCC3O[C@@H](O)C(O)[C@H](O)[C@H]3O)CNC1=O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: JBKYEZRNAXELBJ-LWSRQTGQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: pA2 value against Tachykinin receptor 2 in rat vas deferens
Measurement: Kd = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 909.03, ALogP -2.78, HBA 13, HBD 12, PSA 309.64, QED 0.1
Compound (SMILES): COc1ccccc1CN[C@H]1C2CC[N+](CC(N)=O)(CC2)[C@H]1C(c1ccccc1)c1ccccc1.[I-]
InChIKey: GZKSLNVLIDWYBK-PVOPTJPKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was tested in vitro for its Tachykinin receptor 1 affinity by the displacement of [125I]Bolton-Hunter substance p from human IM-9 cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 470.64, ALogP 4.08, HBA 3, HBD 2, PSA 64.35, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)NCCc2c[nH]c3ccc(F)cc23)cc1N1CCN(C)CC1
InChIKey: NOZFNNNSDDCCDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity towards 5-hydroxytryptamine 1D receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 425.51, ALogP 3.43, HBA 4, HBD 3, PSA 72.63, QED 0.57
Compound (SMILES): CCN(CC#Cc1ccccc1N=[N+]=[N-])Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1
InChIKey: BHWFDPNDSIPMIQ-UHFFFAOYSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibition of pig liver microsomal squalene epoxidase (SE) by measuring the extend of cholesterol radiolabeling after incubation with [14C]mevalonate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.65, ALogP 7.87, HBA 5, HBD 0, PSA 61.23, QED 0.1
Compound (SMILES): CCCCc1ccc(Nc2nc(SC)c3[nH]cnc3n2)cc1
InChIKey: KZOFMVLEQMEJEU-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Compound was evaluated for the concentration which gives half-maximal inhibition of Chinese Hamster Ovary DNA polymerase alpha
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 313.43, ALogP 4.16, HBA 5, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): Cc1cc(C)c2c(n1)N(C1CC1)c1ncccc1C(=O)N2
InChIKey: RUFQBYAUEBPVOC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 280.33, ALogP 2.96, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](/C=C(\F)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C)C(C)C
InChIKey: XWCLVNKLLTWVBX-BUZWNAHUSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Partial agonist activity at human PTH receptor expressed in OK-1 cells assessed as increase in cAMP production
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 4272.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)/C=C(\Cl)[C@H](C)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C)C(C)C
InChIKey: HMOHHLAWMGDGCZ-GKJNFFBCSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Partial agonist activity at human PTH receptor expressed in OK-1 cells assessed as increase in cAMP production
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 4260.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)/C=C(\F)[C@H](C)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C)C(C)C
InChIKey: GQOXQZHHBKFAHL-GKJNFFBCSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Partial agonist activity at human PTH receptor expressed in OK-1 cells assessed as increase in cAMP production
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 4243.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SKEYVOKSDBJYFM-NJDWHJMLSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: 50% displacement of specifically bound [3H]NPY2 from rat brain membranes.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1400.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: NJERIKSPICTITL-DCLOKTFBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: 50% displacement of specifically bound [3H]NPY2 from rat brain membranes.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1167.42
Compound (SMILES): Oc1cccc2cn[nH]c12
InChIKey: VEDLFQPHHBOHIR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In vitro inhibitory concentration against rat cerebellar neuronal nitric oxide synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 134.14, ALogP 1.27, HBA 2, HBD 2, PSA 48.91, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)N2CCC(c3c[nH]c4cc(F)ccc34)CC2)cc1N1CCN(C)CC1
InChIKey: HTPUNSOMSVSTME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity towards 5-hydroxytryptamine 1D receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.57, ALogP 4.48, HBA 4, HBD 2, PSA 63.84, QED 0.6
Compound (SMILES): C[C@H](CS)C(=O)N1C[C@@H](c2ccccc2)C[C@H]1C(=O)O
InChIKey: HGYDAJUDLICDJO-WXHSDQCUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against angiotensin I converting enzyme of rats.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 293.39, ALogP 2.02, HBA 3, HBD 2, PSA 57.61, QED 0.84
Compound (SMILES): FC(F)(F)c1ccccc1-n1ccnc1
InChIKey: WZBWBNCQUTXYEL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 212.17, ALogP 2.89, HBA 2, HBD 0, PSA 17.82, QED 0.71
Compound (SMILES): Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl
InChIKey: JLYXXMFPNIAWKQ-GNIYUCBRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 290.83, ALogP 3.64, HBA 0, HBD 0, PSA 0, QED 0.6
Compound (SMILES): C=C(C)C1CC=C(C)CC1
InChIKey: XMGQYMWWDOXHJM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 136.24, ALogP 3.31, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): O=C(O)c1cccnc1
InChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 123.11, ALogP 0.78, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)NS(=O)(=O)c1ccc(CC(C)C)s1)c1ccc2c(c1)OCO2
InChIKey: KRTXDXIJWFIGGJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of human endothelin A (ETA) receptor expressed in CHO cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 744.98, ALogP 8.18, HBA 10, HBD 1, PSA 121.64, QED 0.11
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2
InChIKey: XSNGSCKESCFFDT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of human endothelin A (ETA) receptor expressed in CHO cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 724.92, ALogP 8.04, HBA 9, HBD 1, PSA 121.64, QED 0.12
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)NS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: VPQXUAPGMAIEDK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of human endothelin A (ETA) receptor expressed in CHO cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 682.84, ALogP 6.92, HBA 9, HBD 1, PSA 121.64, QED 0.14
Compound (SMILES): CCN(CC#Cc1ccc(N=[N+]=[N-])cc1)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1
InChIKey: GRBLHPMALRRPIF-UHFFFAOYSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibition of pig liver microsomal squalene epoxidase (SE) by measuring the extend of cholesterol radiolabeling after incubation with [14C]mevalonate
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 484.65, ALogP 7.87, HBA 5, HBD 0, PSA 61.23, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: JNIOGSKLSXEKET-SLGYEJOLSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: 50% displacement of specifically bound [3H]NPY2 from rat brain membranes.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1631.91
Compound (SMILES): Cc1ccc2c[nH]nc2c1
InChIKey: HMMPHXCOTBASBC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In vitro inhibitory concentration against rat cerebellar neuronal nitric oxide synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 132.17, ALogP 1.87, HBA 1, HBD 1, PSA 28.68, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)NCCN2CCC(c3c[nH]c4cc(F)ccc34)CC2)cc1OCCN(C)C
InChIKey: DOWMZCCWUBICMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity towards 5-hydroxytryptamine 1D receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 497.62, ALogP 4.26, HBA 5, HBD 3, PSA 81.86, QED 0.39
Compound (SMILES): C[C@H](CS)C(=O)N1C[C@@H]([S+]([O-])c2ccccc2)C[C@H]1C(=O)O
InChIKey: BIGCUYGNFKDTJS-DQSQWNBUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against angiotensin I converting enzyme of rats.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 341.45, ALogP 1.41, HBA 4, HBD 2, PSA 80.67, QED 0.63
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1cc(Br)c(OC)c(OC)c1Br
InChIKey: FJMSQNXGEWIXSJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of human endothelin A (ETA) receptor expressed in CHO cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 717.5, ALogP 8.31, HBA 7, HBD 1, PSA 95.7, QED 0.15
Compound (SMILES): Cc1ccc(S(N)(=O)=O)cc1
InChIKey: LMYRWZFENFIFIT-UHFFFAOYSA-N
Target: Carbonate dehydratase (SINGLE PROTEIN), Sulfurihydrogenibium sp. (strain YO3AOP1)
UniProt: B2V8E3
Assay: Inhibition of recombinant Sulfurihydrogenibium yellowstonense YO3AOP1 carbonic anhydrase by stopped flow CO2 hydrase assay
Measurement: Ki = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 171.22, ALogP 0.64, HBA 2, HBD 1, PSA 60.16, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccc(F)cc34)CC2)cc1OCCN(C)C
InChIKey: GHQNRRDUAUSWGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity towards 5-hydroxytryptamine 1D receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.55, ALogP 4.67, HBA 4, HBD 2, PSA 69.83, QED 0.54
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O
InChIKey: HWMBMUPESDGTNC-FIRPJDEBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against angiotensin I converting enzyme of rats.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.56, ALogP 2.9, HBA 5, HBD 3, PSA 106.94, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccccc1
InChIKey: LQNUZADURLCDLV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 123.11, ALogP 1.59, HBA 2, HBD 0, PSA 43.14, QED 0.42
Compound (SMILES): CC[N+](=O)[O-]
InChIKey: MCSAJNNLRCFZED-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 75.07, ALogP 0.28, HBA 2, HBD 0, PSA 43.14, QED 0.33
Compound (SMILES): COc1ccccc1CN[C@H]1C2CC[N+](Cc3ccccc3)(CC2)[C@H]1C(c1ccccc1)c1ccccc1.[Br-]
InChIKey: NXVZJNJWOCKOCR-VVHVUTEYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was tested in vitro for its Tachykinin receptor 1 affinity by the displacement of [125I]Bolton-Hunter substance p from human IM-9 cells
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 503.71, ALogP 6.79, HBA 2, HBD 1, PSA 21.26, QED 0.25
Compound (SMILES): N#Cc1ccccc1
InChIKey: JFDZBHWFFUWGJE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 103.12, ALogP 1.56, HBA 1, HBD 0, PSA 23.79, QED 0.49
Compound (SMILES): CCC#N
InChIKey: FVSKHRXBFJPNKK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 55.08, ALogP 0.92, HBA 1, HBD 0, PSA 23.79, QED 0.4
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)NC(=O)N1
InChIKey: XTXVIQWVFGHLRD-UHFFFAOYSA-N
Target: Sodium/iodide cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63008
Assay: Inhibition of sodium iodide symporter in rat FRTL5 cells assessed as inhibition of iodide uptake using NaI after 1 hr by arsenic/cerium sandell-Kolthoff method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 322.36, ALogP 3.06, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): C=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2
InChIKey: HRMOBNNFWZHTNJ-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.31, ALogP 1.77, HBA 5, HBD 2, PSA 85.89, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccc(C#N)cc34)CC2)cc1N1CCN(C)CC1
InChIKey: GJIIWFJJJBJFMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity towards 5-hydroxytryptamine 1D receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 472.59, ALogP 4.21, HBA 5, HBD 2, PSA 87.63, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)cc1N1CCN(C)CC1
InChIKey: OKAPXVXSORGNAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity towards 5-hydroxytryptamine 1D receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 437.52, ALogP 3.66, HBA 4, HBD 2, PSA 63.84, QED 0.66
Compound (SMILES): COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: RJQXTJLFIWVMTO-TYNCELHUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.42, ALogP 0.95, HBA 6, HBD 2, PSA 105.17, QED 0.73
Compound (SMILES): O=C(CCCc1ccccc1)NC1CCOC1=O
InChIKey: FBUYEVACKSZURO-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Aliivibrio fischeri LuxR by luminescence method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 247.29, ALogP 1.44, HBA 3, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): O=C(CCCC1CCCCC1)NC1CCOC1=O
InChIKey: KCJJPWZEQZNGKI-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Agonist activity at Aliivibrio fischeri LuxR by luminescence method
Measurement: EC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 253.34, ALogP 2.17, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): O=C(CC(=O)NC1CCOC1=O)Cc1ccc(Cl)cc1
InChIKey: GSTWFIZUJZJPEE-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Aliivibrio fischeri LuxR by luminescence method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 295.72, ALogP 1.27, HBA 4, HBD 1, PSA 72.47, QED 0.66
Compound (SMILES): CO[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)CS)C1
InChIKey: OZQDXPGTLSYASQ-PRJMDXOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against angiotensin I converting enzyme of rats.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 247.32, ALogP 0.25, HBA 4, HBD 2, PSA 66.84, QED 0.7
Compound (SMILES): BrCCCCCC[n+]1ccccc1.[Br-]
InChIKey: YPRRUYMLOKGKGT-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Effect on Acetylcholinesterase activity in rat erythrocytes
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 243.17, ALogP 2.93, HBA 0, HBD 0, PSA 3.88, QED 0.41
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2
InChIKey: NTQWAQFOJQQOTK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Compound was evaluated for inhibitory activity against human Angiotensin II receptor, type 1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 682.84, ALogP 7.09, HBA 9, HBD 1, PSA 121.64, QED 0.15
Compound (SMILES): CC(Cl)(Cl)Cl
InChIKey: UOCLXMDMGBRAIB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 133.41, ALogP 2.38, HBA 0, HBD 0, PSA 0, QED 0.45
Compound (SMILES): O=C(CC(=O)NC1CCOC1=O)Cc1cccc(Cl)c1
InChIKey: LEJVEMIFXQZFIP-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Aliivibrio fischeri LuxR by luminescence method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.72, ALogP 1.27, HBA 4, HBD 1, PSA 72.47, QED 0.66
Compound (SMILES): O=C(CC(=O)NC1CCOC1=O)Cc1ccccc1Cl
InChIKey: JHYZHRPDYLUGQR-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Aliivibrio fischeri LuxR by luminescence method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 295.72, ALogP 1.27, HBA 4, HBD 1, PSA 72.47, QED 0.66
Compound (SMILES): CCOC(=O)c1ccc(N)cc1
InChIKey: BLFLLBZGZJTVJG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 165.19, ALogP 1.45, HBA 3, HBD 1, PSA 52.32, QED 0.53
Compound (SMILES): CC(N)=O
InChIKey: DLFVBJFMPXGRIB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 59.07, ALogP -0.51, HBA 1, HBD 1, PSA 43.09, QED 0.4
Compound (SMILES): O=C(O)CCC(=O)O
InChIKey: KDYFGRWQOYBRFD-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of 2-oxoglutarate-dependent human recombinant HIF PHD2 preincubated for 1 hr
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 118.09, ALogP -0.06, HBA 2, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): CC(=O)c1ccccc1
InChIKey: KWOLFJPFCHCOCG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 120.15, ALogP 1.89, HBA 1, HBD 0, PSA 17.07, QED 0.52
Compound (SMILES): CCC(C)=O
InChIKey: ZWEHNKRNPOVVGH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 72.11, ALogP 0.99, HBA 1, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): CN1CCC2=C(C1)c1nsnc1SC2
InChIKey: WRBQCJLTQVVWLA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for its ability to displace [3H]N-methylscopolamine ([3H]NMS) binding to cloned CHO cell lines expressing Muscarinic acetylcholine receptor M1
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 225.34, ALogP 1.73, HBA 5, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CCCNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)CCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
InChIKey: MDFLLWSWYOGWGP-RBVURQSGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 3530.1
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(C)C)C(C)C)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIKey: XVILIFGALUJEKY-KTSWWOKGSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against HCV NS3 protease was determined
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 830.79
Compound (SMILES): CS[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)N[C@@H](CCc2ccccc2)C(=O)O)C1
InChIKey: ONXGVQXINOBGEK-UKMLZYKCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against angiotensin I converting enzyme of rats.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 394.49, ALogP 1.47, HBA 5, HBD 3, PSA 106.94, QED 0.58
Compound (SMILES): CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
InChIKey: NRPKURNSADTHLJ-UHFFFAOYSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 282.34, ALogP 3.32, HBA 5, HBD 3, PSA 86.99, QED 0.39
Compound (SMILES): Fc1ccc2[nH]ncc2c1
InChIKey: LIWIWTHSKJBYDW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In vitro inhibitory concentration against rat cerebellar neuronal nitric oxide synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 136.13, ALogP 1.7, HBA 1, HBD 1, PSA 28.68, QED 0.59
Compound (SMILES): Brc1ccc2[nH]ncc2c1
InChIKey: STVHMYNPQCLUNJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of NOS1
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 197.03, ALogP 2.33, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: LZFZMUMEGBBDTC-QEJZJMRPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 348.4, ALogP 1.13, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
InChIKey: MVMCXSMXBXKRKQ-KVTFXGGPSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 3032.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O
InChIKey: SQDDDXBQIJDEFP-YSCZUZPKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program
Measurement: EC50 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 2348.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O
InChIKey: PKIWJYHELXSQMA-JOOGYKCNSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 2419.85
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1C[C@@H](Cc2ccc(-c3ccccc3)cc2)c2c(Cl)nc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIKey: CVUHTTSYWFTKEW-DIDRVCTMSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against HCV NS3 protease.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 785.12
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1C[C@@H](Cc2ccccc2)c2c(Cl)nc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIKey: FBRXDKLZRKHALG-RWCYOBCKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against HCV NS3 protease.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 709.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O
InChIKey: XFCMLJUUMTWXSJ-YQSNPDSASA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program
Measurement: EC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 2374.81
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O
InChIKey: BITMGORFDOCLKR-YQSNPDSASA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program
Measurement: EC50 = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 2374.81
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O
InChIKey: BWVSUYPTCLCAMC-JADAZOGFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Effective agonist concentration to the human Orexin receptor type 2 was determined using the Xlfit program
Measurement: EC50 = 20120 nM (pChEMBL 4.699999809265137)
Descriptors: MW 2389.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NCCCCCC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
InChIKey: BRXRAVNBNBJHBY-ATMSEPMFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program
Measurement: EC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 2623.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O
InChIKey: SWUKHSYJRCULKC-WRMCOQCWSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program
Measurement: EC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 2345.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: XXMVJZBDGGGPJT-LMBSZGFPSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Effective agonist concentration to the human Orexin receptor type 2 was determined using the Xlfit program
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 2375.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O
InChIKey: PUFXVIFVSNNBEO-DBUFIZNQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Effective agonist concentration to the human Orexin receptor type 2 was determined using the Xlfit program
Measurement: EC50 = 15630 nM (pChEMBL 4.809999942779541)
Descriptors: MW 2363.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1N1C(=O)CC[C@@H]1C(=O)O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
InChIKey: ZCHFOXKEQNNBNY-CZSVRYBLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 3582.18
Compound (SMILES): c1ccc2ccccc2c1
InChIKey: UFWIBTONFRDIAS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 128.17, ALogP 2.84, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): Cc1ccccc1
InChIKey: YXFVVABEGXRONW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 92.14, ALogP 2, HBA 0, HBD 0, PSA 0, QED 0.46
Compound (SMILES): CCCN(CCC)C1Cc2c(O)ccc(O)c2C1
InChIKey: KNDYTNKMAQPJGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of peptide EPQ (pY) EEIPI binding to Fyn protein kinase SH2 domain
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 249.35, ALogP 2.69, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): C[C@H](CS)C(=O)N1C[C@@H](Sc2ccc(F)cc2)C[C@H]1C(=O)O
InChIKey: JBVRLJJFXVLVPI-ICCXJUOJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against angiotensin I converting enzyme of rats.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 343.45, ALogP 2.54, HBA 4, HBD 2, PSA 57.61, QED 0.81
Compound (SMILES): CO[C@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)CS)C1
InChIKey: OZQDXPGTLSYASQ-CSMHCCOUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against angiotensin I converting enzyme of rats.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 247.32, ALogP 0.25, HBA 4, HBD 2, PSA 66.84, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O
InChIKey: RGSLQQDYIZZHCV-YSCZUZPKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program
Measurement: EC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 2348.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O
InChIKey: VZOFVNUVYYMPGU-DBUFIZNQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Effective agonist concentration to the human Orexin receptor type 2 was determined using the Xlfit program
Measurement: EC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 2363.74
Compound (SMILES): CC(C)(C)c1cc(/C=C2\SC(NO)=NC2=O)cc(C(C)(C)C)c1O
InChIKey: BBVRYNOHSCGZRP-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: IC50 against recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 348.47, ALogP 3.94, HBA 5, HBD 3, PSA 81.92, QED 0.53
Compound (SMILES): CONC1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1
InChIKey: ZJFXWSPUWDWLPL-UVTDQMKNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: IC50 against recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 362.5, ALogP 4.11, HBA 5, HBD 2, PSA 70.92, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O
InChIKey: VMYZUGNAPMXMRQ-JADAZOGFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program
Measurement: EC50 = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 2389.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O
InChIKey: WYYSRKQZTVZILO-SQJJMODOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Effective agonist concentration to the human Orexin receptor type 2 was determined using the Xlfit program
Measurement: EC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 2445.89
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
InChIKey: NGXJKILMXUAGII-BANTUNORSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program
Measurement: EC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 2019.34
Compound (SMILES): Oc1cc2c(cc1O)CC(NCc1ccccc1)C2
InChIKey: PKYLAIVLDAFMHR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of peptide EPQ (pY) EEIPI binding to Fyn protein kinase SH2 domain
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 2.35, HBA 3, HBD 3, PSA 52.49, QED 0.74