lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(CC(C)C)C(=O)NC(=O)[C@H](CC(C)C)NC(=O)C(CCCc1ccccc1)C(O)CS
InChIKey: BKQXMGZHHHUCEX-KHEPKPQXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 507.74, ALogP 3.11, HBA 6, HBD 5, PSA 107.53, QED 0.22
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](N)CCCN=C(N)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: ZJLQPBACVBRBAD-SXPIUXQTSA-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 2826.31
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1C[C@@H](CCCc2cccc3ccccc23)c2c(Cl)nc(NCc3ccc(O)c(O)c3)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIKey: ZMBPDZFHEYWFTM-SBLVCVSYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against HCV NS3 protease.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 751.13
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: VRFLZQNSRDLHKT-CSCMKSFWSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against HCV NS3 protease.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 719.14
Compound (SMILES): CS[C@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)CS)C1
InChIKey: CFZABLLBDNTUHK-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 263.38, ALogP 0.97, HBA 4, HBD 2, PSA 57.61, QED 0.74
Compound (SMILES): ClCCCl
InChIKey: WSLDOOZREJYCGB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 98.96, ALogP 1.46, HBA 0, HBD 0, PSA 0, QED 0.44
Compound (SMILES): C[C@H](CS)C(=O)N1C[C@@H](C2CCCCC2)C[C@H]1C(=O)O
InChIKey: OSDZSTWOPXXNAO-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 299.44, ALogP 2.43, HBA 3, HBD 2, PSA 57.61, QED 0.78
Compound (SMILES): C[C@H](CS)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
InChIKey: SWKDKPVRLQUCEM-SFYZADRCSA-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 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 307.46, ALogP 1.41, HBA 5, HBD 2, PSA 57.61, QED 0.77
Compound (SMILES): CC(C)O
InChIKey: KFZMGEQAYNKOFK-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 60.1, ALogP 0.39, HBA 1, HBD 1, PSA 20.23, QED 0.43
Compound (SMILES): CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NCCN1CCOCC1
InChIKey: PNVAEBBFARFVNB-ANYOKISRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against collagenase-1 (MMP-1).
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 457.68, ALogP 2.44, HBA 6, HBD 3, PSA 87.74, QED 0.19
Compound (SMILES): CC(C)(C)Nc1nc(C(Cl)(Cl)Cl)nc2ccccc12
InChIKey: ATAGSVBVHYBWCY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human cyclin dependent kinase 2 (CDK2/A)
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 318.64, ALogP 4.67, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccccc1
InChIKey: AIYJHCBHVDDOHF-KEKNWZKVSA-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 448.67, ALogP 4.35, HBA 4, HBD 3, PSA 75.27, QED 0.2
Compound (SMILES): Oc1[nH]c(Nc2ccc3c(c2)CCC3)nc2ncnc1-2
InChIKey: NEGTVXJJUKTMCG-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 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 267.29, ALogP 2.24, HBA 5, HBD 3, PSA 86.72, QED 0.66
Compound (SMILES): CSc1nsnc1C1=CCCN(C)C1
InChIKey: SGQUZSYRIZOLFQ-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 227.36, ALogP 1.98, HBA 5, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): CCCCCCCC(C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1)C(O)CS
InChIKey: HSAXQLHVOUBVRZ-JNLGVIEDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against collagenase-1 (MMP-1).
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 569.83, ALogP 3.72, HBA 6, HBD 5, PSA 138.59, QED 0.14
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]1CCCN1C(=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: OIRZXPGTQVBCAE-GIQRLDBUSA-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 = 12660 nM (pChEMBL 4.900000095367432)
Descriptors: MW 2388.83
Compound (SMILES): CC(C)(C)c1ccc(O)cc1
InChIKey: QHPQWRBYOIRBIT-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human melanocytes using L-[3,5-3H]-tyrosine as substrate incubated for 1 to 3 days by liquid scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 150.22, ALogP 2.69, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): CCCCc1ccc(Nc2nc(N)c3[nH]cnc3n2)cc1
InChIKey: JSFFGFGRNFFOGA-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 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 282.35, ALogP 3.02, HBA 5, HBD 3, PSA 92.51, 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](CC(N)=O)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(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=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: WGMOJBHHMACBCG-GWQFQBPDSA-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 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 2937.44
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](CSSC[C@H](NC(=O)[C@@H](N)CO)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(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](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)[C@@H](C)CC)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: JRGNVDTUPLJDEI-KHKUDNJUSA-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 > 690 nM (pChEMBL 6.160999774932861)
Descriptors: MW 4417.11
Compound (SMILES): C[C@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)CS)C1
InChIKey: YNKXJXHTBURJHD-RNJXMRFFSA-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 231.32, ALogP 0.87, HBA 3, HBD 2, PSA 57.61, QED 0.71
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](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: JFHVPNBYCGTJBO-OEZRQYMASA-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 2050.43
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](N)CCC(N)=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: DMWPLEZBSZLAAO-LZAVAGFUSA-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 = 22230 nM (pChEMBL 4.650000095367432)
Descriptors: MW 2235.61
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)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: LATNKFOSVRBCQP-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 2405.82
Compound (SMILES): CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: HXRVPYPXJBAKAT-BBMPLOMVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against collagenase-1 (MMP-1).
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 567.82, ALogP 3.92, HBA 6, HBD 4, PSA 135.43, QED 0.13
Compound (SMILES): CCCCCCCC(C(=O)N[C@@H](CCCCNS(=O)(=O)c1ccc(C)cc1)C(=O)NC(=O)C(CC(C)C)NCC)C(O)CS
InChIKey: UHMGUSIGEQSULM-HKHBYEJGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against collagenase-1 (MMP-1).
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 656.96, ALogP 3.86, HBA 8, HBD 6, PSA 153.7, QED 0.08
Compound (SMILES): CC(=O)SC[C@@H](C)C(=O)N1C[C@@H](Cc2ccccc2)C[C@H]1C(=O)O
InChIKey: OGZNUXCSEUPSEV-KCXAZCMYSA-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 349.45, ALogP 2.45, HBA 4, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): COc1cccc([C@H]2CC(=O)c3cc4c(cc3N2)OCO4)c1
InChIKey: IIXRKOHTDRHQQN-CYBMUJFWSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 297.31, ALogP 3.16, HBA 5, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): CCCCc1ccc(Nc2nc3ncnc-3c[nH]2)cc1
InChIKey: FAYSZBMSWLHYEM-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.34, ALogP 3.39, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): CC(C)CC(C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)C(O)CS
InChIKey: SURPMIPINKUUFC-KOENEWCDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 448.67, ALogP 3.75, HBA 4, HBD 4, PSA 78.43, QED 0.37
Compound (SMILES): CC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12
InChIKey: AETVKDYDELIZIP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human cyclin dependent kinase 2 (CDK2/A)
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 337.27, ALogP 4.88, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): CCCCCCCC(C(=O)CS)C(=O)N[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)C(C)(C)C
InChIKey: WMUOJNZCUBFVBY-LWMIZPGFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against collagenase-1 (MMP-1).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 527.75, ALogP 3, HBA 6, HBD 4, PSA 135.43, QED 0.16
Compound (SMILES): CCCCCCCC(C(=O)CS)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: BEWFNUZAYXMBNS-AWKYBWMHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against collagenase-1 (MMP-1).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 358.55, ALogP 2.74, HBA 4, HBD 3, PSA 75.27, QED 0.3
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)[C@@H]1CCCN1C(=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: RAQWQFQBFXUPIB-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 = 1900 nM (pChEMBL 5.71999979019165)
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]1CCCN1C(=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: LYBIFIJREIBOTQ-PFDSZYLBSA-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 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 2415.86
Compound (SMILES): CCCCc1ccc(Nc2nc(OC)c3[nH]cnc3n2)cc1
InChIKey: LFIVVGZLCOQRQH-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 297.36, ALogP 3.45, HBA 5, HBD 2, PSA 75.72, QED 0.73
Compound (SMILES): CCCCc1ccc(Nc2nc(S)c3[nH]cnc3n2)cc1
InChIKey: JWQSQZFFXQPOJJ-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 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 299.4, ALogP 3.73, HBA 5, HBD 3, PSA 66.49, QED 0.5
Compound (SMILES): CCONC1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)O1
InChIKey: WUZJHXGMAALQKL-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 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 360.45, ALogP 3.78, HBA 5, HBD 2, PSA 80.15, QED 0.63
Compound (SMILES): CC(C)(C)c1cc(/C=C2\NC(=S)NC2=O)cc(C(C)(C)C)c1O
InChIKey: NWNXNTCFZWMSHE-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 332.47, ALogP 3.33, HBA 3, HBD 3, PSA 61.36, QED 0.55
Compound (SMILES): CC(C)(C)c1cc(/C=C2\OC(N=C(N)N)=NC2=O)cc(C(C)(C)C)c1O
InChIKey: FDKQQLIDPCZUFH-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 358.44, ALogP 2.51, HBA 4, HBD 3, PSA 123.29, QED 0.4
Compound (SMILES): CN1C(NC(=N)N)=NC(=O)/C1=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: ODJUKFKDSPPDFS-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 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 371.49, ALogP 2.64, HBA 4, HBD 4, PSA 114.8, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](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)NCC(=O)N[C@@H](C)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: QTRWNTBSRGLOMZ-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 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 2405.82
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1C[C@@H](CCCc2cccc3ccccc23)c2c(Cl)nc(NCC(C)C)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIKey: VIXNRBIKJLXRRU-AJEBJPKRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against HCV NS3 protease.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 685.12
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CC(C)C)C(=O)CS)C(C)(C)C
InChIKey: BJBDOOZTEPGOJP-TVKKRMFBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against collagenase-1 (MMP-1).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 316.47, ALogP 1.42, HBA 4, HBD 3, PSA 75.27, QED 0.49
Compound (SMILES): CCCCCCCC(C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)C(CC(C)C)NCC)C(O)CS
InChIKey: LXJCNSMDGYASPQ-GMONCZTGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 487.75, ALogP 3.45, HBA 6, HBD 5, PSA 107.53, QED 0.15
Compound (SMILES): CCNC(CC(C)C)C(=O)NC(=O)[C@H](CC(C)C)NC(=O)C(CC(C)C)C(=O)CS
InChIKey: WGUOMVALEOXXIU-ABHNRTSZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 443.65, ALogP 2.35, HBA 6, HBD 4, PSA 104.37, QED 0.24
Compound (SMILES): CON(C)C1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1
InChIKey: BOYUPSDAYQVTDE-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 376.52, ALogP 4.45, HBA 5, HBD 1, PSA 62.13, QED 0.61
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1C[C@@H](CCCc2cccc3ccccc23)c2c(Cl)nc(NCCCC)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIKey: UTPHTCPCSMJKFB-AJEBJPKRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against HCV NS3 protease.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 685.12
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1C[C@@H](CCCc2cccc3ccccc23)c2c(Cl)nc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIKey: OALVVHKXSUWDOB-OPSSZQJISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against HCV NS3 protease.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 787.13
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1C[C@@H](CCCc2cccc3ccccc23)c2c(Cl)nc(NCCC)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIKey: JDLUQLOIECPIFX-XRIYMHTPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against HCV NS3 protease.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 671.09
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]1CCCN1C(=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: GNTXYTJFJTZBID-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 = 1790 nM (pChEMBL 5.75)
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]1CCCN1C(=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: ZIKKYLJVXBIABZ-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 = 17820 nM (pChEMBL 4.75)
Descriptors: MW 2346.75
Compound (SMILES): C=CCONC1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1
InChIKey: VOOYURWLZHBICA-VBKFSLOCSA-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 388.53, ALogP 4.66, HBA 5, HBD 2, PSA 70.92, QED 0.34
Compound (SMILES): CC(C)(C)c1cc(/C=C2\SC(=N)NC2=O)cc(C(C)(C)C)c1O
InChIKey: AKTXOQVMWSFEBQ-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value was determined against Prostaglandin G/H synthase 2 of J7744A.1 cell lines.
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 332.47, ALogP 4.13, HBA 4, HBD 3, PSA 73.18, QED 0.68
Compound (SMILES): CCc1cc(Nc2nc(O)c3[nH]cnc3n2)ccc1C
InChIKey: JUIJZZPKQVQVDL-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 269.31, ALogP 2.67, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=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: KHEMXGXYILMBPJ-PCMWMSBLSA-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 2431.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=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: GRFOHLQCYYMXMX-PCMWMSBLSA-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 2431.86
Compound (SMILES): CCNC(CC(C)C)C(=O)NC(=O)[C@H](CC(C)C)NC(=O)C(CCCc1ccccc1)C(=O)CS
InChIKey: NTKMAVFFDZGDKA-VNXZQDSDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 505.73, ALogP 3.32, HBA 6, HBD 4, PSA 104.37, QED 0.2
Compound (SMILES): Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1
InChIKey: AIJTTZAVMXIJGM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against Potassium channel HERG
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.4, ALogP 2.28, HBA 5, HBD 2, PSA 74.57, QED 0.88
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]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: RAZRUTGILAGDNU-RJMAZAKXSA-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 3244.81
Compound (SMILES): CONC1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)O1
InChIKey: FNRZPURYRYSEMR-UVTDQMKNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: IC50 value against recombinant human Prostaglandin G/H synthase 2 at 10 uM; not active
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.43, ALogP 3.39, HBA 5, HBD 2, PSA 80.15, QED 0.63
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)C(CCCc1ccccc1)C(O)CS
InChIKey: IMJNDIHWKZAXJD-XLQDAESGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 > 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 510.74, ALogP 4.73, HBA 4, HBD 4, PSA 78.43, QED 0.28
Compound (SMILES): C=CCONC1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)O1
InChIKey: DTRKBNINDIYVFS-VBKFSLOCSA-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 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 372.47, ALogP 3.95, HBA 5, HBD 2, PSA 80.15, QED 0.36
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](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)CNC(=O)[C@@H]1CCCN1C(=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: CMJSQSVHFCDSMS-RAUYICIXSA-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 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 2707.09
Compound (SMILES): CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CCCCNS(=O)(=O)c1ccc(C)cc1)C(=O)NC(=O)C(CC(C)C)NCC
InChIKey: ORNRXHLQXJIHAY-XLQDAESGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 654.94, ALogP 4.07, HBA 8, HBD 5, PSA 150.54, QED 0.07
Compound (SMILES): CSC1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)O1
InChIKey: MPLCHNSHYROQKF-UVTDQMKNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.48, ALogP 4.6, HBA 4, HBD 1, PSA 58.89, QED 0.75
Compound (SMILES): Oc1cccc(Cl)c1Cl
InChIKey: UMPSXRYVXUPCOS-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 163, ALogP 2.7, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
InChIKey: YVHCMRZCFTYSIV-BBMPLOMVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against collagenase-1 (MMP-1).
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 488.74, ALogP 5.28, HBA 4, HBD 3, PSA 75.27, QED 0.17
Compound (SMILES): COc1cccc(-c2cc(O)c3cccnc3n2)c1
InChIKey: DVIFGVPPUSCDGE-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 252.27, ALogP 3.01, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(/C=C2\SC(NC#N)=NC2=O)cc(C(C)(C)C)c1O
InChIKey: QHJVYZBKWNABSG-ZROIWOOFSA-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 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 357.48, ALogP 4.03, HBA 5, HBD 2, PSA 85.48, QED 0.45
Compound (SMILES): CC(C)CC(C(=O)CS)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
InChIKey: GDTJXNTYOVPWCL-KEKNWZKVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 446.66, ALogP 3.96, HBA 4, HBD 3, PSA 75.27, QED 0.34
Compound (SMILES): CC(C)CC(C(=O)CS)C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C
InChIKey: DIXLCLWTVQJIDG-FQNRMIAFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against collagenase-1 (MMP-1).
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 379.53, ALogP 2.71, HBA 5, HBD 3, PSA 88.16, QED 0.48
Compound (SMILES): CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)C(CC(C)C)NCC
InChIKey: RBSCETUBICKNGC-CBNMVNINSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against collagenase-1 (MMP-1).
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 485.74, ALogP 3.66, HBA 6, HBD 4, PSA 104.37, QED 0.13
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2cccc([C@@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1
InChIKey: CSUKPQVMRKQBSB-QFIPXVFZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 483.59, ALogP 4.08, HBA 7, HBD 2, PSA 114.43, QED 0.55
Compound (SMILES): CN1C(=O)CCC2c3ccccc3CCC21
InChIKey: GREXNIICGIQJBG-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory concentration required to inhibit Steroid 5-alpha-reductase type 1 in cultured Hs 68 human foreskin fibroblast cells
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 215.3, ALogP 2.34, HBA 1, HBD 0, PSA 20.31, QED 0.65
Compound (SMILES): O=C(NCc1ccco1)OCCCc1c[nH]cn1
InChIKey: KVENFQVYINKUBM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 249.27, ALogP 1.86, HBA 4, HBD 2, PSA 80.15, QED 0.77
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1C(=O)[C@@H](Cc2ccccc2)C[C@@H]1Cc1ccccc1
InChIKey: JMCYOVXEMFWTCO-YSBXLBHBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 602.78, ALogP 5.07, HBA 4, HBD 3, PSA 89.87, QED 0.21
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: QWAXKHKRTORLEM-UGJKXSETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 670.86, ALogP 3.09, HBA 7, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: CBVCZFGXHXORBI-PXQQMZJSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzyme Inhibition of Purified HIV-1 Protease: Protease inhibitors (PI) are used to treat HIV infection by preventing viral assembly and maturation through the inhibition of HIV-1 protease activity. Biochemical assays were performed to evaluate the potential of PEG-PI conjugates to inhibit HIV-1 protease activity, relative to their respective PI parent molecules. Activity assays were performed at using the SensoLyte 520 HIV-Protease Assay Kit (Anaspec Inc., San Jose, Calif.) and recombinant HIV-1 protease. Protease activity was monitored by the formation of a fluorescent reporter product generated during HIV-1 protease-mediated digestion of a quenched, fluorimetric substrate containing the p17/p24 Prgag cleavage site.
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): Cc1ccc2c(c1)CCC1C2CCC(=O)N1C
InChIKey: XDOWUVXUVBBNIH-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory concentration required to inhibit Steroid 5-alpha-reductase type 1 in cultured Hs 68 human foreskin fibroblast cells
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 229.32, ALogP 2.65, HBA 1, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CN1C(=O)CCC2c3ccc(Cl)cc3CCC21
InChIKey: WQBIOEFDDDEARX-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory concentration required to inhibit Steroid 5-alpha-reductase type 1 in cultured Hs 68 human foreskin fibroblast cells
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 249.74, ALogP 2.99, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): O=C(NCc1ccc(F)cc1)OCCCc1c[nH]cn1
InChIKey: VYLKLJZMIJRQBL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 277.3, ALogP 2.41, HBA 3, HBD 2, PSA 67.01, QED 0.8
Compound (SMILES): O=C(CS)C(CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
InChIKey: DDSRTXCZNKYQPZ-GEVKEYJPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 508.73, ALogP 4.94, HBA 4, HBD 3, PSA 75.27, QED 0.25
Compound (SMILES): CN1C(=O)CCC2=C1CCc1cc(F)ccc12
InChIKey: SWWISKPZRGIFAJ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory concentration required to inhibit Steroid 5-alpha-reductase type 1 in cultured Hs 68 human foreskin fibroblast cells
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 231.27, ALogP 2.74, HBA 1, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCCN
InChIKey: OZVULFLAPUPPFK-QFIPXVFZSA-N
Target: Acetylcholine receptor subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q07001
Assay: Compound was evaluated for inhibitory activity against human embryonic muscle type Nicotinic acetylcholine receptor specifically delta-subunit expressed in TE-671 cell (at holding potential -50 mV)
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 419.61, ALogP 3.81, HBA 4, HBD 4, PSA 104.45, QED 0.29
Compound (SMILES): CCCCCCCC(C(=O)N[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)C(C)(C)C)C(O)CS
InChIKey: ALGKSUNHOBFZJP-LZBANZJXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 529.77, ALogP 2.79, HBA 6, HBD 5, PSA 138.59, QED 0.18
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCCCN
InChIKey: FQWLGYQDBDGALN-QHCPKHFHSA-N
Target: Acetylcholine receptor subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q07001
Assay: Compound was evaluated for inhibitory activity against human embryonic muscle type Nicotinic acetylcholine receptor specifically delta-subunit expressed in TE-671 cell (at holding potential -50 mV)
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 433.64, ALogP 4.2, HBA 4, HBD 4, PSA 104.45, QED 0.26
Compound (SMILES): CN1C(=O)CCC2=C1CCc1cc(Cl)ccc12
InChIKey: ZGWJLFQGIWFVSR-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 247.72, ALogP 3.25, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CN1C(=O)CCC2=C1CCc1ccccc12
InChIKey: SFULLAHERMBECD-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory concentration required to inhibit Steroid 5-alpha-reductase type 1 in cultured Hs 68 human foreskin fibroblast cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 213.28, ALogP 2.6, HBA 1, HBD 0, PSA 20.31, QED 0.65
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@@H](O)CN1C(=O)CC[C@@H]1Cc1ccccc1
InChIKey: VFXWXTTYUYUQCX-KJGTVYTNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 512.65, ALogP 3.6, HBA 4, HBD 3, PSA 89.87, QED 0.39
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1C(=O)CC[C@@H]1Cc1ccccc1
InChIKey: VFXWXTTYUYUQCX-ZSVDEAFPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 512.65, ALogP 3.6, HBA 4, HBD 3, PSA 89.87, QED 0.39
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: QAGYKUNXZHXKMR-HKWSIXNMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease activity
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 567.8, ALogP 4.75, HBA 6, HBD 4, PSA 101.9, QED 0.33
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCCN
InChIKey: HMTHRCVPIDPOKE-FQEVSTJZSA-N
Target: Acetylcholine receptor subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q07001
Assay: Compound was evaluated for inhibitory activity against human embryonic muscle type Nicotinic acetylcholine receptor specifically delta-subunit expressed in TE-671 cell (at holding potential -50 mV)
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 391.56, ALogP 3.03, HBA 4, HBD 4, PSA 104.45, QED 0.34
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCN
InChIKey: XKOIBCCSEZNHCT-SFHVURJKSA-N
Target: Acetylcholine receptor subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q07001
Assay: Compound was evaluated for inhibitory activity against human embryonic muscle type Nicotinic acetylcholine receptor specifically delta-subunit expressed in TE-671 cell (at holding potential -50 mV)
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 363.5, ALogP 2.24, HBA 4, HBD 4, PSA 104.45, QED 0.4
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCNCCCN
InChIKey: DTWANULJDRVTFI-NRFANRHFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 7.65 nM (pChEMBL 8.119999885559082)
Descriptors: MW 435.61, ALogP 1.03, HBA 6, HBD 6, PSA 128.51, QED 0.19
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2cccc([C@@H](c3c(O)oc4c(c3=O)CCCCCC4)C3CC3)c2)cc1
InChIKey: MKFMCZXWZFBAFX-VWLOTQADSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 504.61, ALogP 5.22, HBA 6, HBD 2, PSA 120.4, QED 0.47
Compound (SMILES): CN1C(=O)CCC2=C1CCc1cc(Br)ccc12
InChIKey: VOWRIJSGPXGDQL-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory concentration required to inhibit Steroid 5-alpha-reductase type 1 in cultured Hs 68 human foreskin fibroblast cells
Measurement: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 292.18, ALogP 3.36, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CN1C(=O)CCC2(C)c3ccc(F)cc3CCC12
InChIKey: RCEBVKVYLHBTNY-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory concentration required to inhibit Steroid 5-alpha-reductase type 1 in cultured Hs 68 human foreskin fibroblast cells
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 247.31, ALogP 2.65, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): O=C(NCc1cccs1)OCCCc1c[nH]cn1
InChIKey: VDIHTJOZRXHYEC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 265.34, ALogP 2.33, HBA 4, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)CCC1=C2CCC(=O)N1C
InChIKey: RBPQCPHSUIBFFS-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory concentration required to inhibit Steroid 5-alpha-reductase type 1 in cultured Hs 68 human foreskin fibroblast cells
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 227.31, ALogP 2.9, HBA 1, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): COc1ccc2c(c1)CCC1C2CCC(=O)N1C
InChIKey: IEHRLIRLTIHPQO-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory concentration required to inhibit Steroid 5-alpha-reductase type 1 in cultured Hs 68 human foreskin fibroblast cells
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 245.32, ALogP 2.35, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=C1N[C@H](Cc2ccccc2)C(=O)[C@H]1Cc1ccccc1
InChIKey: LFOLEZGATPHHQS-HZPDHXFCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 279.34, ALogP 2.16, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1C(=O)N(Cc2ccccc2)C[C@@H]1Cc1ccccc1
InChIKey: DVIKQNFIOVYHIX-HTQIHCHASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 603.76, ALogP 4.92, HBA 4, HBD 3, PSA 93.11, QED 0.21