lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C
InChIKey: GETQZCLCWQTVFV-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as increase in cAMP release after 30 mins by BRET assay relative to control
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 59.11, ALogP 0.18, HBA 1, HBD 0, PSA 3.24, QED 0.38
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1C[C@@H](Cc2cccc(OC)c2)c2c(Cl)nc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIKey: MGSYJQVHWCMPFI-DTDIWWSVSA-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 739.04
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1ccc2c(c1)OCO2
InChIKey: NNGHGYQUGDQKJY-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 543.66, ALogP 6.5, HBA 7, HBD 1, PSA 95.7, QED 0.23
Compound (SMILES): c1cc2nsnc2c2c1CCNC2
InChIKey: RMTXTNQLNMQOTD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 191.26, ALogP 1.34, HBA 4, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): CCCN(CCC)C1Cc2cc(O)c(O)cc2C1
InChIKey: DMICYLPRQALHCV-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 249.35, ALogP 2.69, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1C[C@H](CCCc2ccccc2)c2c(Cl)nc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIKey: HPUPFFLZTZWLJW-ZZDGNGKOSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against HCV NS3 protease.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 737.07
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@H](CCCc2ccc3ccccc3c2)c2c(Cl)nc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIKey: ULSHAQNGNKYAIK-UOAQHXDISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against HCV NS3 protease.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 775.12
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1C[C@@H](CCCc2ccc3ccccc3c2)c2c(Cl)nc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIKey: DSWLEQLKPOATFG-DIDRVCTMSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against HCV NS3 protease.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 787.13
Compound (SMILES): O=Cc1ccccc1
InChIKey: HUMNYLRZRPPJDN-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 106.12, ALogP 1.5, HBA 1, HBD 0, PSA 17.07, QED 0.5
Compound (SMILES): C[C@H](CS)C(=O)N1CC(=O)C[C@H]1C(=O)O
InChIKey: UNIWJOMJPSRPMS-VDTYLAMSSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 231.27, ALogP -0.19, HBA 4, HBD 2, PSA 74.68, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)N2CCN(CCCCc3c[nH]c4ccc(F)cc34)CC2)cc1N1CCN(C)CC1
InChIKey: RXGJIWBUJGUKEZ-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 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 522.67, ALogP 4.24, HBA 5, HBD 2, PSA 67.08, QED 0.43
Compound (SMILES): NCCc1c[nH]c2ccc(F)cc12
InChIKey: ZKIORVIXEWIOGB-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 178.21, ALogP 1.81, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WCSPDMCSKYUFBX-ZJZGAYNASA-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 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 598.77, ALogP -0.45, HBA 7, HBD 7, PSA 220.81, QED 0.07
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)NS(=O)(=O)C(C)C)c1ccc2c(c1)OCO2
InChIKey: WSUPDCMKPUAGDA-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 648.83, ALogP 6.27, HBA 9, HBD 1, PSA 121.64, QED 0.18
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)NS(=O)(=O)c1cccs1)c1ccc2c(c1)OCO2
InChIKey: OTPDSJIKVVZMFC-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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 688.87, ALogP 6.98, HBA 10, HBD 1, PSA 121.64, QED 0.14
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)CP(=O)(O)CCCCc1ccccc1
InChIKey: OVVFJXPYMIMYNK-HNNXBMFYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity against rabbit lung angiotensin-1 converting enzyme
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 353.36, ALogP 2.36, HBA 3, HBD 2, PSA 94.91, QED 0.55
Compound (SMILES): c1ccccc1
InChIKey: UHOVQNZJYSORNB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 78.11, ALogP 1.69, HBA 0, HBD 0, PSA 0, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccc(F)cc34)C2)cc1N1CCN(C)CC1
InChIKey: BMVCAMBJKNURKZ-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 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 451.55, ALogP 4.09, HBA 4, HBD 2, PSA 63.84, QED 0.63
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]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3)CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC2=O)C(=O)N[C@@H](CO)C(=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: STAGOWUKGBJKGA-UYPXQGABSA-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 3451.05
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](C)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: GECYWFFZAWVSTL-NZVSFHRJSA-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 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 2362.8
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: GBXSMTUPTTWBMN-XIRDDKMYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE assessed as hippuryl-histidyl-leucine hydrolysis after 30 mins by colorimetric method
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 376.45, ALogP 1.6, HBA 5, HBD 2, PSA 95.94, QED 0.64
Compound (SMILES): CC(OP(C)(=O)F)C(C)(C)C
InChIKey: GRXKLBBBQUKJJZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Binding affinity to electric eel AChE
Measurement: Kd = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 182.18, ALogP 3.23, HBA 2, HBD 0, PSA 26.3, 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]1CCCN1C(=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: OIJATMZXGIUFLX-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 = 1700 nM (pChEMBL 5.769999980926514)
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](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)[C@@H]1CCCN1)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: OZNQOLOPAXQJED-SQJJMODOSA-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 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 2445.89
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1CCc2c(Cl)nc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIKey: NNFFVPJLWZKFGN-YMIVREHKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against HCV NS3 protease.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 618.89
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1C[C@@H](CCCc2cccc3ccccc23)c2c(Cl)nc(NCc3cccc([N+](=O)[O-])c3)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIKey: GHHJQNIZTDZSEL-GBISQRIMSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against HCV NS3 protease.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 764.13
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1C[C@@H](CCCc2cccc3ccccc23)c2c(Cl)nc(NCc3cccc(F)c3)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIKey: DSTYEPHCDFGJLQ-GBISQRIMSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against HCV NS3 protease.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 737.13
Compound (SMILES): C[C@H](CS)C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)O
InChIKey: QALMRYIDCZMLMY-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 309.39, ALogP 1.69, HBA 4, HBD 2, PSA 66.84, QED 0.81
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)O)c1ccc2c(c1)OCO2
InChIKey: CLHVJDANODTXIQ-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 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 501.58, ALogP 5.54, HBA 7, HBD 1, PSA 95.7, QED 0.32
Compound (SMILES): CCCN(CCC)C1Cc2cc(O)c(OC)cc2C1
InChIKey: LHVGOCJMWFMGFU-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 at 100 uM (no inhibition)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.38, ALogP 2.99, HBA 3, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChIKey: JHBIMJKLBUMNAU-UHFFFAOYSA-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 384.35, ALogP 4.1, HBA 4, HBD 0, PSA 51.96, QED 0.64
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1C[C@@H](CCCc2cccc3ccccc23)c2c(Cl)nc(NCc3ccccn3)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIKey: XWHKMAVCUKEPIB-AVPVQDMFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against HCV NS3 protease.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 720.12
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)N(C)C(=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)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CO)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: JRLBCDXVFHFFMD-XAUMLQPOSA-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 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 2896.36
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)N(C)C(=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)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CO)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](CCSC)C(=O)O)[C@@H](C)O
InChIKey: DMYVBSBWRCNBNY-HXJDXABZSA-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 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 2914.4
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](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: MEHDNANWEABHBE-DBUFIZNQSA-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 = 7410 nM (pChEMBL 5.130000114440918)
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](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)[C@H](C)N)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: MLSXXFKZGCXBIB-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 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 2419.85
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](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)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: NBJITJHHKAGQNM-DAUJWZHGSA-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 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 2405.82
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](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)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: XCLVWZBCCSSGIT-YTUPADTKSA-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 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 2389.82
Compound (SMILES): CCCN(CCC)CCc1ccc(O)c(O)c1
InChIKey: LMYSNFBROWBKMB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 in rat striatal membranes using [3H]SCH-23390
Measurement: Ki = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 237.34, ALogP 2.76, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): CCC=O
InChIKey: NBBJYMSMWIIQGU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 58.08, ALogP 0.6, HBA 1, HBD 0, PSA 17.07, QED 0.4
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]1CCCN1)[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: UPARHTYAIHGDBO-UYPXQGABSA-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 3455.08
Compound (SMILES): O=C(O)[C@@H]1CC2(CN1C(=O)CP(=O)(O)CCCCc1ccccc1)SCCS2
InChIKey: SCLVAMUVMTZGEU-INIZCTEOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 443.53, ALogP 3.14, HBA 5, HBD 2, PSA 94.91, QED 0.47
Compound (SMILES): CC1=CC(=O)C(=O)C=C1C
InChIKey: KLPBUQXSGNVDJD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 136.15, ALogP 1.03, HBA 2, HBD 0, PSA 34.14, QED 0.37
Compound (SMILES): CSC1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1
InChIKey: GUXWELWUSVXSOL-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 363.55, ALogP 5.32, HBA 4, HBD 1, PSA 49.66, QED 0.69
Compound (SMILES): CC(C)c1cc(/C=C2\SC(N=C(N)N)=NC2=O)cc(C(C)C)c1O
InChIKey: KVRGMJQYLQFFQG-QPEQYQDCSA-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 346.46, ALogP 2.88, HBA 4, HBD 3, PSA 114.06, QED 0.44
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](C2CCCCC2)C[C@H]1C(=O)O
InChIKey: XIDKYOYUSIBSHS-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.55, ALogP 2.93, HBA 4, HBD 3, PSA 106.94, QED 0.56
Compound (SMILES): COc1ccccc1
InChIKey: RDOXTESZEPMUJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 14320 nM (pChEMBL 4.840000152587891)
Descriptors: MW 108.14, ALogP 1.7, HBA 1, HBD 0, PSA 9.23, QED 0.53
Compound (SMILES): O=C(CSCc1ccccc1)NC1CCOC1=O
InChIKey: MXMHOTLWHVZXDY-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 265.33, ALogP 1.35, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): O=C(COCc1ccccc1)NC1CCOC1=O
InChIKey: MDDLQXZWYAMHHY-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 249.27, ALogP 0.63, HBA 4, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): CCCCC
InChIKey: OFBQJSOFQDEBGM-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 = 100 nM (pChEMBL 7)
Descriptors: MW 72.15, ALogP 2.2, HBA 0, HBD 0, PSA 0, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(/C=C2\SC(N=C(N)N)=NC2=O)cc(C(C)(C)C)c1O
InChIKey: HFGVQPHQMVEBSM-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 374.51, ALogP 3.23, HBA 4, HBD 3, PSA 114.06, QED 0.4
Compound (SMILES): CCONC1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1
InChIKey: IXDUROHDYNKQNR-PTNGSMBKSA-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 376.52, ALogP 4.5, HBA 5, HBD 2, PSA 70.92, QED 0.6
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1C[C@@H](CCCc2cccc3ccccc23)c2c(Cl)nc(NCC)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIKey: HHHDOOVBXIRKHB-SQOSPONPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against HCV NS3 protease.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 657.06
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1C[C@@H](CCCc2cccc3ccccc23)c2c(Cl)nc(NC)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIKey: OWUFFYRXVGYHLM-UEBUVQAKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against HCV NS3 protease.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 643.04
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1C[C@@H](CCCc2cccc3ccccc23)c2c(Cl)nc(N)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIKey: VLLQDDAEHZTGOZ-CINLDOQWSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against HCV NS3 protease.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 629.01
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](c2ccccc2)C[C@H]1C(=O)O
InChIKey: DEASXJYDPZDEIU-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.5, ALogP 2.52, HBA 4, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): C1CCOC1
InChIKey: WYURNTSHIVDZCO-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 72.11, ALogP 0.8, HBA 1, HBD 0, PSA 9.23, QED 0.41
Compound (SMILES): CC[N+](C)(CC)CC(=O)CCN1C(=O)CCC1=O.[I-]
InChIKey: LPMVAWDVPHFFMW-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Effect on Acetylcholinesterase activity in rat erythrocytes
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 255.34, ALogP 0.58, HBA 3, HBD 0, PSA 54.45, QED 0.49
Compound (SMILES): CCCN(CCC)C1CCc2cc(O)c(O)cc2C1
InChIKey: YNJJGTRJAAGQAD-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 263.38, ALogP 3.08, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): CCCC1Cc2cc(O)c(O)cc2C1
InChIKey: APMWVPNNFDMLRK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 192.26, ALogP 2.61, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): NC1Cc2cc(O)c(O)cc2C1
InChIKey: MTDARFGDCNHWEK-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 165.19, ALogP 0.52, HBA 3, HBD 3, PSA 66.48, QED 0.49
Compound (SMILES): CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
InChIKey: RPWFJAMTCNSJKK-UHFFFAOYSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Compound was evaluated for its inhibitory activity against recombinant rat SE(squalene epoxidase)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 338.44, ALogP 4.88, HBA 5, HBD 3, PSA 86.99, QED 0.29
Compound (SMILES): CSc1nsnc1C1=C(C)CCN(C)C1
InChIKey: ZFWDHAFFYWSZBL-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.38, ALogP 2.37, HBA 5, HBD 0, PSA 29.02, QED 0.74
Compound (SMILES): O=C(O)C1CCCNC1
InChIKey: XJLSEXAGTJCILF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibitory activity against human GABA transporter-1 (hGAT1)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): NC(=O)C(=O)O
InChIKey: SOWBFZRMHSNYGE-UHFFFAOYSA-N
Target: Lactate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q0PJ46
Assay: Inhibition of Plasmodium falciparum LDH
Measurement: IC50 = 92500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 89.05, ALogP -1.44, HBA 2, HBD 2, PSA 80.39, QED 0.36
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1C[C@H](CCCc2ccc3ccccc3c2)c2c(Cl)nc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIKey: DSWLEQLKPOATFG-GWXMWZDESA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against HCV NS3 protease.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 787.13
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](CCCN=C(N)N)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: GMNGWUAXHFHNJC-RYXOJDRBSA-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 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 2406.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)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](C)NC(=O)[C@H](CCCN=C(N)N)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: NDKFEEWQYQUWFA-AUAUDPMMSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 2391.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)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](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](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: UKVLMFDEJFNPKV-NNBPFNGBSA-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 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 2349.72
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1C[C@@H](Cc2cccc(C)c2)c2c(Cl)nc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIKey: BKGRIAVVCLQPFV-YARJPTBISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against HCV NS3 protease.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 723.04
Compound (SMILES): CONC1=NC(=O)/C(=C/c2cc(C(C)C)c(O)c(C(C)C)c2)S1
InChIKey: ZPZIQDHHEVEXGH-ZSOIEALJSA-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 334.44, ALogP 3.76, HBA 5, HBD 2, PSA 70.92, 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](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]1CCCN1C(=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: CMHAHSQOHPDLMI-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 = 790 nM (pChEMBL 6.099999904632568)
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](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]1CCCN1C(=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: VECAFUPTACHURT-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 = 5260 nM (pChEMBL 5.28000020980835)
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](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]1CCCN1C(=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: DWWSVZMFCVXLKW-SQJJMODOSA-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 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 2445.89
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1C[C@@H](Cc2ccc(OC)cc2)c2c(Cl)nc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIKey: NUDRCFFRFVAZHB-DTDIWWSVSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against HCV NS3 protease.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 739.04
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1C[C@@H](CCCc2ccccc2)c2c(Cl)nc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIKey: HPUPFFLZTZWLJW-WTZVHNEXSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against HCV NS3 protease.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 737.07
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
InChIKey: FMMDBLMCSDRUPA-BPUTZDHNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Compound tested in vitro for inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 438.57, ALogP 1.91, HBA 6, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): CCCCc1ccc(Nc2nc(Cl)c3[nH]cnc3n2)cc1
InChIKey: UKXZJACHRNBQRO-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 301.78, ALogP 4.09, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
InChIKey: DIWRORZWFLOCLC-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 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 321.16, ALogP 3.1, HBA 3, HBD 2, PSA 61.69, QED 0.85
Compound (SMILES): O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1
InChIKey: VMIYHDSEFNYJSL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.16, ALogP 2.63, HBA 3, HBD 1, PSA 54.35, QED 0.88
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](C2CCCCC2)CN1C(=O)CP(=O)(O)CCCCc1ccccc1
InChIKey: WOIWWYDXDVSWAZ-RTWAWAEBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 435.5, ALogP 4.16, HBA 3, HBD 2, PSA 94.91, QED 0.45
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1C[C@@H](CCCc2cccc3ccccc23)c2c(Cl)nc(NCC3CCCCC3)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIKey: IZOMWZINUCWOPN-CSCMKSFWSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against HCV NS3 protease.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 725.18
Compound (SMILES): CCCN(CCC)C1Cc2cc(O)cc(O)c2C1
InChIKey: SBCBZNIMFWSCIN-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 at 100 uM (no inhibition)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.35, ALogP 2.69, HBA 3, HBD 2, PSA 43.7, QED 0.84
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1C[C@@H](Cc2ccc(C)cc2)c2c(Cl)nc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIKey: UGTMGRCOSIJGQK-YARJPTBISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against HCV NS3 protease.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 723.04
Compound (SMILES): Oc1cc2c(cc1O)CC(N1CCCCC1)C2
InChIKey: ZGODDNQOHHEDDH-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 233.31, ALogP 2.05, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): COC(=O)c1ccccc1
InChIKey: QPJVMBTYPHYUOC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 136.15, ALogP 1.47, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): ClC=C(Cl)Cl
InChIKey: XSTXAVWGXDQKEL-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 131.39, ALogP 2.5, HBA 0, HBD 0, PSA 0, QED 0.47
Compound (SMILES): c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1
InChIKey: OCAPBUJLXMYKEJ-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 310.4, ALogP 5.19, HBA 2, HBD 0, PSA 17.82, QED 0.51
Compound (SMILES): CC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(-c3cccnc3)cc12
InChIKey: AUEDZAHHSVPOOC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 346.36, ALogP 4.92, HBA 4, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): C[C@H](CS)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIKey: JGJXKPWWHQGEGO-VQVTYTSYSA-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 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 233.29, ALogP -0.4, HBA 4, HBD 3, PSA 77.84, QED 0.58
Compound (SMILES): C[C@H](CS)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIKey: JGJXKPWWHQGEGO-QYNIQEEDSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 233.29, ALogP -0.4, HBA 4, HBD 3, PSA 77.84, QED 0.58
Compound (SMILES): CCCN(CCC)C1Cc2ccc(O)cc2C1
InChIKey: CGVTXQCPDIZHAI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity at D2 dopamine receptor on CHO cell membranes by [3H]PNU-86170 displacement.
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 233.35, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: UOLJKAPABHXFRE-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 at 100 uM (no inhibition)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.41, ALogP 3.29, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): C/C(=C1/SC(N=C(N)N)=NC1=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: XATBEIKLYMUFRR-GDNBJRDFSA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 388.54, ALogP 3.62, HBA 4, HBD 3, PSA 114.06, QED 0.39
Compound (SMILES): CCCCCCCC(C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCN1CCOCC1)C(O)CS
InChIKey: CISYKXQCUSYTKA-WLXPTCNVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against collagenase-1 (MMP-1).
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 499.76, ALogP 3.16, HBA 6, HBD 4, PSA 90.9, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=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: AQQFODNQGRKVCN-ZGUJNQFVSA-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 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 2365.8
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](N)CO)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: AZDTYZCZNRHHDU-SIZWGGESSA-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 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 2209.56
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](N)[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: MPSOGLCTPAWNKZ-HMOGYUQQSA-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 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 2413.82
Compound (SMILES): CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CCCC)C(=O)NC(=O)C(CC(C)C)NCC
InChIKey: WFNGARIUMCOWHM-KBWCOIMZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 485.74, ALogP 3.8, HBA 6, HBD 4, PSA 104.37, QED 0.13
Compound (SMILES): Cc1ccc(O)cc1
InChIKey: IWDCLRJOBJJRNH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1-4900 nM.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 108.14, ALogP 1.7, HBA 1, HBD 1, PSA 20.23, QED 0.54
Compound (SMILES): CC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(-c3cccc(N)c3)cc12
InChIKey: XQKJVNGGVLHNLA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 360.38, ALogP 5.11, HBA 4, HBD 2, PSA 63.83, QED 0.62
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)CNC(C)=O)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: QDDCOIMDXRZPLX-PDOBVZIQSA-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 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 2447.86
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)N1CCC[C@H]1C(=O)O)[C@@H](C)O
InChIKey: GEUPJCISRPTUKS-DAUJWZHGSA-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 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 2371.74
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](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)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: YEFDKLGGKJBOMQ-HILRAWJZSA-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 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 2401.83