lovingscience/chembl-v37-raw-activities huggingface dataset:
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 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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 2413.82
Compound (SMILES): Cc1ccc(O)cc1
InChIKey: IWDCLRJOBJJRNH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 108.14, ALogP 1.7, HBA 1, HBD 1, PSA 20.23, QED 0.54
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 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 = 590 nM (pChEMBL 6.230000019073486)
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](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 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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 2826.31
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. (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): CC(C)O
InChIKey: KFZMGEQAYNKOFK-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 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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 457.68, ALogP 2.44, HBA 6, HBD 3, PSA 87.74, QED 0.19
Compound (SMILES): CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccccc1
InChIKey: AIYJHCBHVDDOHF-KEKNWZKVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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: 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 = 15135.61 nM (pChEMBL 4.820000171661377)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was evaluated for its ability to displace [3H]- N-methyl-scopolamine ([3H]NMS) binding to cloned CHO cell lines expressing Muscarinic acetylcholine receptor M2
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
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 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 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 2388.83
Compound (SMILES): CC(C)(C)c1ccc(O)cc1
InChIKey: QHPQWRBYOIRBIT-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 150.22, ALogP 2.69, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](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 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 = 130 nM (pChEMBL 6.889999866485596)
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 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 > 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 4417.11
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 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 = 1220 nM (pChEMBL 5.909999847412109)
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 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 = 130 nM (pChEMBL 6.889999866485596)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 656.96, ALogP 3.86, HBA 8, HBD 6, PSA 153.7, QED 0.08
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 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 = 1030 nM (pChEMBL 5.989999771118164)
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 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 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 2415.86
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 371.49, ALogP 2.64, HBA 4, HBD 4, PSA 114.8, QED 0.34
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CC(C)C)C(=O)CS)C(C)(C)C
InChIKey: BJBDOOZTEPGOJP-TVKKRMFBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.47, ALogP 1.42, HBA 4, HBD 3, PSA 75.27, QED 0.49
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 376.52, ALogP 4.45, HBA 5, HBD 1, PSA 62.13, 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]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 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 = 680 nM (pChEMBL 6.170000076293945)
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), Mus musculus
UniProt: Q05769
Assay: IC50 value was determined against Prostaglandin G/H synthase 2 of J7744A.1 cell lines.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 against Prostaglandin G/H synthase 1 from human platelet rich plasma
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 269.31, ALogP 2.67, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1
InChIKey: AIJTTZAVMXIJGM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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 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 = 400 nM (pChEMBL 6.400000095367432)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 346.43, ALogP 3.39, HBA 5, HBD 2, PSA 80.15, QED 0.63
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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 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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 2707.09
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 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 = 540 nM (pChEMBL 6.269999980926514)
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: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
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 beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 960 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), Mus musculus
UniProt: Q05769
Assay: IC50 value was determined against Prostaglandin G/H synthase 2 of J7744A.1 cell lines.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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](C(=O)Nc1ccccn1)C(C)(C)C
InChIKey: DIXLCLWTVQJIDG-FQNRMIAFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 485.74, ALogP 3.66, HBA 6, HBD 4, PSA 104.37, QED 0.13
Compound (SMILES): O=C(NCc1ccco1)OCCCc1c[nH]cn1
InChIKey: KVENFQVYINKUBM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 249.27, ALogP 1.86, HBA 4, HBD 2, PSA 80.15, QED 0.77
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 rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Compound was evaluated for inhibitory activity against HIV-2 protease
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 670.86, ALogP 3.09, HBA 7, HBD 5, PSA 166.75, QED 0.2
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: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 277.3, ALogP 2.41, HBA 3, HBD 2, PSA 67.01, QED 0.8
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 -100 mV)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 419.61, ALogP 3.81, HBA 4, HBD 4, PSA 104.45, QED 0.29
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 -100 mV)
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 247.72, ALogP 3.25, HBA 1, HBD 0, PSA 20.31, QED 0.69
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: Dissociation constant obtained by inhibition of mutant HIV-protease (A-44)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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 -100 mV)
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
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 -100 mV)
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 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 = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 435.61, ALogP 1.03, HBA 6, HBD 6, PSA 128.51, QED 0.19
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCN
InChIKey: WIRJPXVURQFZIX-NRFANRHFSA-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 -100 mV)
Measurement: IC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 405.58, ALogP 3.42, HBA 4, HBD 4, PSA 104.45, QED 0.32
Compound (SMILES): CCCCCCCC(C(=O)N[C@@H](CC(C)C)C(=O)NCCN1CCOCC1)C(O)CS
InChIKey: UXIXVZBLORSHJF-KBWCOIMZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 459.7, ALogP 2.23, HBA 6, HBD 4, PSA 90.9, QED 0.21
Compound (SMILES): CCCCCCCC(C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccccc1)C(O)CS
InChIKey: UVHJPRIQTAISRK-KOENEWCDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 450.69, ALogP 4.14, HBA 4, HBD 4, PSA 78.43, QED 0.23
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCN
InChIKey: YKBFJHZDRYDDLG-IBGZPJMESA-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 -100 mV)
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.53, ALogP 2.64, HBA 4, HBD 4, PSA 104.45, QED 0.37
Compound (SMILES): O=C(NCc1ccccc1)OCCCc1c[nH]cn1
InChIKey: FWMILSQSUZBVOK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 259.31, ALogP 2.27, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): O=C(NCc1ccc(I)cc1)OCCCc1c[nH]cn1
InChIKey: BUCKBBFABVVKHW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 385.21, ALogP 2.87, HBA 3, HBD 2, PSA 67.01, QED 0.59
Compound (SMILES): O=C(NCC1CCCC1)OCCCc1c[nH]cn1
InChIKey: XDVIYBXPLVQZEM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 251.33, ALogP 2.26, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): CN1C(=O)CCC2(C)c3ccc(Cl)cc3CCC12
InChIKey: KTBSRSVHEOTHLD-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Apparent inhibition constant towards human Steroid 5-alpha-reductase type I
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 263.77, ALogP 3.16, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)NCCC(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: JGEWEYMENDBLHO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity against HIV-I infected H9 cells
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 510.63, ALogP 5.4, HBA 6, HBD 3, PSA 117.87, QED 0.46
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: YMARZQAQMVYCKC-OEMFJLHTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit HIV-1 protease cleavage by 50%.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 505.64, ALogP 2.4, HBA 7, HBD 3, PSA 131.19, QED 0.4
Compound (SMILES): O=C(O)C1CCNCC1
InChIKey: SRJOCJYGOFTFLH-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Agonist activity at human GABAAalpha2beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)OCCCc1c[nH]cn1
InChIKey: BTKLXRSAYGFGAD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 293.75, ALogP 2.92, HBA 3, HBD 2, PSA 67.01, QED 0.8
Compound (SMILES): O=C(NN1CCC(c2ccccc2)CC1)OCCCc1c[nH]cn1
InChIKey: IPLUYFJTESSIKK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 328.42, ALogP 2.86, HBA 4, HBD 2, PSA 70.25, QED 0.8
Compound (SMILES): O=C(NCC1CCCCC1)OCCCc1c[nH]cn1
InChIKey: NEALPOZFTMFGSV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 265.36, ALogP 2.65, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): O=C(NCCCc1ccccc1)OCCCc1c[nH]cn1
InChIKey: KDKYNTUMWXHVMX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 287.36, ALogP 2.7, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)OCCCc1c[nH]cn1
InChIKey: VEWFQFWYYLBEGH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 313.28, ALogP 3.61, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): O=c1c2c(oc(O)c1C(c1ccccc1)C1CC1)CCCCCC2
InChIKey: KJZFBVIJZBENEN-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HIV protease
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 324.42, ALogP 4.55, HBA 3, HBD 1, PSA 50.44, QED 0.9
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)OCCCc1c[nH]cn1
InChIKey: GVQMFQFMGQOLDL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 313.28, ALogP 3.61, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): CCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2
InChIKey: UXCLJNSXDNCIIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV protease was determined
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 312.41, ALogP 4.55, HBA 3, HBD 1, PSA 50.44, QED 0.9
Compound (SMILES): O=C(Nc1ccc(F)cc1)OCCCc1c[nH]cn1
InChIKey: TYOPJFQUUJDKRY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 263.27, ALogP 2.73, HBA 3, HBD 2, PSA 67.01, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)OCCCc1c[nH]cn1
InChIKey: WAJSVOHYTCATPJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 279.73, ALogP 3.24, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: STFPAYMUYSBAKD-ANYOKISRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 420.62, ALogP 4.63, HBA 4, HBD 3, PSA 75.27, QED 0.23
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)OCCCc1c[nH]cn1
InChIKey: HCBHUCFTIYWFAI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 290.28, ALogP 2.5, HBA 5, HBD 2, PSA 110.15, QED 0.48
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)OCCCc1c[nH]cn1
InChIKey: IXZVARDZBBMVPA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 290.28, ALogP 2.5, HBA 5, HBD 2, PSA 110.15, QED 0.48
Compound (SMILES): Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
InChIKey: FNYLWPVRPXGIIP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 253.27, ALogP 0.83, HBA 7, HBD 3, PSA 129.62, QED 0.59
Compound (SMILES): O=C(NCCc1ccccc1)OCCCc1c[nH]cn1
InChIKey: JPPOAAHOXATZTM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 273.34, ALogP 2.31, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)OCCCc1c[nH]cn1
InChIKey: HFDDLRJWDPIVIC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 295.34, ALogP 3.74, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)OCCCc1c[nH]cn1
InChIKey: VVGXIYVZJGKQDO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 313.28, ALogP 3.61, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): CCN(Cc1ccccc1)C(=O)OCCCc1c[nH]cn1
InChIKey: PKUOXZOMKIZBGX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 287.36, ALogP 3, HBA 3, HBD 1, PSA 58.22, QED 0.8
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CC(C)C)C(O)CS)C(C)(C)C
InChIKey: CKOFSPSUQNKQAL-HTAVTVPLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 318.48, ALogP 1.22, HBA 4, HBD 4, PSA 78.43, QED 0.53
Compound (SMILES): CC(C)CC(C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C)C(O)CS
InChIKey: VRGMRZYBJKCBRL-ZBCRRDGASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against stromelysin-3 (MMP-3)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 381.54, ALogP 2.5, HBA 5, HBD 4, PSA 91.32, QED 0.52
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)OCCCc1c[nH]cn1
InChIKey: QNNVSXXEEQBKFA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 304.31, ALogP 2.18, HBA 5, HBD 2, PSA 110.15, QED 0.46
Compound (SMILES): O=C(NCc1cccc(CNC(=O)OCCCc2c[nH]cn2)c1)OCCCc1c[nH]cn1
InChIKey: ANTZCCLUSVYIOC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 440.5, ALogP 2.85, HBA 6, HBD 4, PSA 134.02, QED 0.32
Compound (SMILES): Cc1cccc(-n2nc3c(N)nc4ccccc4n3c2=O)c1
InChIKey: NTSOBNKXLPFPBT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane in presence of [3H]CHA at a concentration of 20 uM
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 291.31, ALogP 1.92, HBA 6, HBD 1, PSA 78.21, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Br)cc1)OCCCc1c[nH]cn1
InChIKey: GJZMTFLOQMQOGJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 324.18, ALogP 3.35, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): O=C(Nc1ccc(I)cc1)OCCCc1c[nH]cn1
InChIKey: WJGCASKOKIVMPM-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 371.18, ALogP 3.2, HBA 3, HBD 2, PSA 67.01, QED 0.63
Compound (SMILES): CC(C)/C=C1\N=C(CC(C)C)C(=O)N(O)C1=O
InChIKey: SIXHCCPAJIVTOY-UITAMQMPSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza virus RNP
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 238.29, ALogP 1.77, HBA 4, HBD 1, PSA 69.97, QED 0.46
Compound (SMILES): O=C(NCC1CCC1)OCCCc1c[nH]cn1
InChIKey: YYJUMVZTBVUQRD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 237.3, ALogP 1.87, HBA 3, HBD 2, PSA 67.01, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIKey: WMWRKGRHVTXXNA-UHFFFAOYSA-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 493.63, ALogP 5.66, HBA 5, HBD 2, PSA 96.61, QED 0.46
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1O
InChIKey: ZXAICCBFIBBVAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 177.16, ALogP 0.6, HBA 3, HBD 1, PSA 57.61, QED 0.47
Compound (SMILES): O=C(NCc1cccc([N+](=O)[O-])c1)OCCCc1c[nH]cn1
InChIKey: JEGKJVGFTGBOQM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 304.31, ALogP 2.18, HBA 5, HBD 2, PSA 110.15, QED 0.46
Compound (SMILES): CC(=O)c1c(O)n(O)c2cc(NC(=O)c3ccc4ccccc4c3)ccc12
InChIKey: ZTZXYRRDBCFZQC-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: Q9QLI9
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza B/Lee/40 RNP
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 360.37, ALogP 4.19, HBA 5, HBD 3, PSA 91.56, QED 0.38
Compound (SMILES): O=C(O)[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1
InChIKey: BJGNCJDXODQBOB-SSDOTTSWSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in human HT29 cells by DMR assay
Measurement: EC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 280.33, ALogP 1.95, HBA 6, HBD 2, PSA 82.78, QED 0.88
Compound (SMILES): O=C(NO)c1ccccc1
InChIKey: VDEUYMSGMPQMIK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 137.14, ALogP 0.81, HBA 2, HBD 2, PSA 49.33, QED 0.44
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1
InChIKey: PDXABVTZQPAMBI-UHFFFAOYSA-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 493.63, ALogP 5.66, HBA 5, HBD 2, PSA 96.61, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)OCCCc1c[nH]cn1)c1ccccc1
InChIKey: VJLNCFYXBMIHAV-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 273.34, ALogP 2.83, HBA 3, HBD 2, PSA 67.01, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1[N+](=O)[O-])OCCCc1c[nH]cn1
InChIKey: XBICZOLJOWKSHA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 290.28, ALogP 2.5, HBA 5, HBD 2, PSA 110.15, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)OCCCc1c[nH]cn1
InChIKey: LPMVGZWIQPTEJR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 245.28, ALogP 2.59, HBA 3, HBD 2, PSA 67.01, QED 0.8
Compound (SMILES): Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: UNENFDNBTZLJMG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 277.29, ALogP 1.62, HBA 6, HBD 1, PSA 78.21, QED 0.57
Compound (SMILES): CCCn1c(=O)c2nn(-c3ccccc3)c(=O)n2c2ccccc21
InChIKey: SKTAQIKKWKCPRN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor expressed in HEK293 cells in presence of [125I]-AB-MECA at a concentration of 1 uM
Measurement: Ki = 1246 nM (pChEMBL 5.900000095367432)
Descriptors: MW 320.35, ALogP 2.21, HBA 6, HBD 0, PSA 61.3, QED 0.58
Compound (SMILES): COc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1
InChIKey: HAYWSASVPZFTKJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 307.31, ALogP 1.62, HBA 7, HBD 1, PSA 87.44, QED 0.61
Compound (SMILES): Nc1nc2ccccc2n2c(=O)n(-c3ccc(Cl)cc3)nc12
InChIKey: GUHVOLIPXZEVIZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor expressed in HEK293 cells in presence of [125I]-AB-MECA at a concentration of 1 uM
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 311.73, ALogP 2.27, HBA 6, HBD 1, PSA 78.21, QED 0.58