lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CC[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O
InChIKey: MRHLBESBKBPMGO-QAAZBOMKSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1511.8
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCC[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O
InChIKey: YNUAWVMAHNXUNN-LEXWUHMVSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1525.83
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O
InChIKey: YNUAWVMAHNXUNN-FTNKEKBBSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 1525.83
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCCC[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O
InChIKey: WYKYRXRDTYKWKS-MDOMHRAVSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1539.85
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1CSC2C[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O)C(=O)N21)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O
InChIKey: FEZKMFDXZVPPPA-VIMAYOAJSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1555.88
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1CSC2C[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O)C(=O)N21)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O.Cl
InChIKey: PNRRTFFIZGVHSV-NJAOZVNFSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 1555.88
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1CS[C@@H]2CC[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O)C(=O)N12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O
InChIKey: ORMBSNDOGYKGRZ-PLGXUIQYSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1569.9
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN1CCC[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O)C1=O
InChIKey: ISEDOUIWHCJEGY-MDOMHRAVSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1539.85
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN1CCCC[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O)C1=O
InChIKey: FWVGXRFGTDNWQB-NBXYRGRJSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1553.88
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: IWVVFRAGJKNOTJ-YHTHZICESA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 1849
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: JSQQGMJNNNMSPR-AZARTFGISA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 1863.03
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: CVZXHGRAETXFEG-QZSPZITESA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1877.05
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: LWGWSFVMTWVAKK-JQYWQRDCSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1891.08
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: KBIMFOIIGNJKLI-AZARTFGISA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 1863.03
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: DNGHQZAJUQMBNF-QZSPZITESA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 1877.05
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: QYCUXBLVBNBTGZ-JQYWQRDCSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 1891.08
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: ACHPFSSODZFULV-YNSMZBETSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 1905.11
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: YLGGPWMPBOKPRB-AZARTFGISA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 1863.03
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: BMVSGWJINAYAQP-JQYWQRDCSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 1891.08
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: AWRLMOAKWKXHJL-QZSPZITESA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 1877.05
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: PNSFCJCYFWJUQB-JQYWQRDCSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1891.08
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: ZLPUHJRLIMHCEO-YNSMZBETSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 1905.11
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)[C@@H](C)O
InChIKey: GBPJUAXDJHWEIX-QCRZSQONSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 1449.68
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCC[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)[C@@H](C)O)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: CHCLMWAHFABHFZ-KEACGAIKSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 1461.69
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCCC[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)[C@@H](C)O)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: BYQYPTXOMZUXOR-OYXZUBOTSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 1475.72
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O
InChIKey: AJONUWHGRIXLLX-SCOIVGQKSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1513.81
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](C)N(C)C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S
InChIKey: CXQJLYCTZFIOIF-IVGQHFSYSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1497.82
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N1CC[C@H](NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O)C1=O
InChIKey: BZLGZSVSBLSGHW-WTHXZABOSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 1511.8
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)N1CC[C@@H](NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(C)(C)S)[C@@H](C)O)C1
InChIKey: TXPBKTGAPCSSJN-ZTRGSPMTSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 1894.22
Compound (SMILES): CC(C)CN(CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)CC(C)C)Cc1ccc2c(c1)OCO2)C(C)c1ccccc1)C(=O)CNCCCCN
InChIKey: ADCTXVFEUODLKL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Binding affinity to human recombinant VEGFR2 extracellular domain by ELISA like binding assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 1236.62
Compound (SMILES): CC(C)CN(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)C(=O)CN(CCCCN)C(=O)CN(CC(C)C)C(=O)CN(CCCCN)C(=O)CN(Cc1ccco1)C(=O)CN(CCCCN)C(=O)CNCCc1c[nH]c2ccccc12
InChIKey: SEMOQSOXAKUCOS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Binding affinity to human recombinant VEGFR2 extracellular domain by ELISA like binding assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 1221.6
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCO/C(=N\c1ccc(Br)cc1)SS/C(=N/c1ccc(Br)cc1)OCCN1C(=O)c2ccccc2C1=O
InChIKey: JSJUABNGTFAVEU-YEQLPCBTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 virion-associated reverse transcriptase
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 808.53, ALogP 7.89, HBA 10, HBD 0, PSA 117.94, QED 0.08
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(CCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIKey: MQOXSVRCBZPXNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 700.83, ALogP 8.49, HBA 4, HBD 4, PSA 96.26, QED 0.12
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(CCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIKey: PZZMVKASPNMPKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 714.86, ALogP 8.88, HBA 4, HBD 4, PSA 96.26, QED 0.11
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIKey: JPLSQDNMMRTFKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 756.94, ALogP 10.05, HBA 4, HBD 4, PSA 96.26, QED 0.09
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIKey: HXPLFONFARJCJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 770.97, ALogP 10.44, HBA 4, HBD 4, PSA 96.26, QED 0.08
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCCCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIKey: MYHIERWDBFTJDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 799.02, ALogP 11.22, HBA 4, HBD 4, PSA 96.26, QED 0.07
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCCCCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIKey: YSVHRLXDIVLSIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 813.05, ALogP 11.61, HBA 4, HBD 4, PSA 96.26, QED 0.07
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCCCCCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIKey: BDDIKRUDYSMKIW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 827.08, ALogP 12, HBA 4, HBD 4, PSA 96.26, QED 0.06
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCCCCCCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIKey: WMRPOZXPCANMRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 841.1, ALogP 12.39, HBA 4, HBD 4, PSA 96.26, QED 0.06
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(CCOCCOCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIKey: OQTOMPQRGYCCES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 788.94, ALogP 8.52, HBA 6, HBD 4, PSA 114.72, QED 0.08
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(CCOCCOCCOCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIKey: WBNRIXDAXMDBDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 832.99, ALogP 8.54, HBA 7, HBD 4, PSA 123.95, QED 0.06
Compound (SMILES): O=C(NCCCCc1ccc(-c2ccccc2)cc1)Oc1cccc(-c2ccccc2)c1
InChIKey: PQEPVNTUTRHZCM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 421.54, ALogP 7.13, HBA 2, HBD 1, PSA 38.33, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1)Oc1cccc(-c2ccccc2)c1
InChIKey: DKEGWVCCNFYZEE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 3942 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.33, ALogP 4.96, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)Oc1cccc(-c2ccccc2)c1
InChIKey: GJGNAZXEUGJLTC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 3091 nM (pChEMBL 5.510000228881836)
Descriptors: MW 365.43, ALogP 6.63, HBA 2, HBD 1, PSA 38.33, QED 0.44
Compound (SMILES): CC(=O)c1cccc(-c2cccc(OC(=O)NCc3ccc4ccccc4c3)c2)c1
InChIKey: WCLPWHSEFYFKFE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 395.46, ALogP 6, HBA 3, HBD 1, PSA 55.4, QED 0.42
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NCc3ccc4ccccc4c3)c2)c1
InChIKey: HSPABSYTWRUCGU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 396.45, ALogP 4.89, HBA 3, HBD 2, PSA 81.42, QED 0.5
Compound (SMILES): CC(C)[C@@H](C(=O)N1CC2CCC(CC2)C1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: LRWYPBLDQZXMND-PMTKGXAQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine carbonic anhydrase2
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 431.56, ALogP 2.44, HBA 6, HBD 1, PSA 111.18, QED 0.78
Compound (SMILES): CN1CCN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(-c5ccsc5)cc43)cc2)CC1
InChIKey: UYHHHLSKVMKTKC-HAHDFKILSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.56, ALogP 3.89, HBA 6, HBD 2, PSA 64.68, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(-c5ccc(C=O)cc5)cc43)cc2)CC1
InChIKey: VJTNEPSXEDHFKQ-ONUIUJJFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 466.54, ALogP 3.64, HBA 6, HBD 2, PSA 81.75, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(C#Cc5ccccc5)cc43)cc2)CC1
InChIKey: CFLIWEGBKXQVBS-OOAXWGSJSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.55, ALogP 3.56, HBA 5, HBD 2, PSA 64.68, QED 0.35
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(Cc3ccccc3)nn2)c1)NO
InChIKey: QWAGLXWBHCFGBD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 421.5, ALogP 3.78, HBA 6, HBD 3, PSA 109.14, QED 0.25
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(Cc3ccc(F)cc3)nn2)c1)NO
InChIKey: FCXKQNJBMLYWTK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 439.49, ALogP 3.92, HBA 6, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccccc3)nn2)c1)NO
InChIKey: ABWVQTTWUXBWDD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 407.47, ALogP 3.72, HBA 6, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(CC(O)c3cccc(Br)c3)nn2)c1)NO
InChIKey: MEUDKJKEPABUEC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 530.42, ALogP 4.23, HBA 7, HBD 4, PSA 129.37, QED 0.16
Compound (SMILES): Cc1nc2cc(NCc3ccccc3O)ccc2n1Cc1ccccc1
InChIKey: DNRQRIUQDVKUPF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.43, ALogP 4.71, HBA 4, HBD 2, PSA 50.08, QED 0.55
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(C/C=C/CN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIKey: BGZWMDBRYUGTKF-OWOJBTEDSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 726.87, ALogP 9.05, HBA 4, HBD 4, PSA 96.26, QED 0.11
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(Cc4cccc(CN5CCC(c6c[nH]c7ccc(NC(=O)c8ccc(F)cc8)cc67)CC5)c4)CC3)c2c1)c1ccc(F)cc1
InChIKey: FYMYEYOPWYBNKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 776.93, ALogP 10.19, HBA 4, HBD 4, PSA 96.26, QED 0.11
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(CC(N4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)C(F)(F)F)CC3)c2c1)c1ccc(F)cc1
InChIKey: GMPLQRYRDNTYBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 768.83, ALogP 9.42, HBA 4, HBD 4, PSA 96.26, QED 0.11
Compound (SMILES): NC(=O)C(CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1)N1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1
InChIKey: XYLIOOCBCOUPES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 743.86, ALogP 7.34, HBA 5, HBD 5, PSA 139.35, QED 0.1
Compound (SMILES): CCCCCCCCN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1
InChIKey: UJFGKANWPYJECV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 449.61, ALogP 7.1, HBA 2, HBD 2, PSA 48.13, QED 0.32
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(Cc4ccccc4)CC3)c2c1)c1ccc(F)cc1
InChIKey: VMTCHHSTQXKXRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 427.52, ALogP 5.94, HBA 2, HBD 2, PSA 48.13, QED 0.41
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(CCO)CC3)c2c1)c1ccc(F)cc1
InChIKey: XATLLXPHWUBXET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 381.45, ALogP 3.73, HBA 3, HBD 3, PSA 68.36, QED 0.63
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(CCN4CCCCC4)CC3)c2c1)c1ccc(F)cc1
InChIKey: WUKJFFSFJUWZQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 448.59, ALogP 5.22, HBA 3, HBD 2, PSA 51.37, QED 0.54
Compound (SMILES): O=C1OCCN1C(=O)Oc1cccc(-c2ccccc2)c1
InChIKey: QRDKRUUSUPLTIA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 28617 nM (pChEMBL 4.539999961853027)
Descriptors: MW 283.28, ALogP 3.3, HBA 4, HBD 0, PSA 55.84, QED 0.85
Compound (SMILES): O=C(CC1CCCCC1)Oc1cccc(-c2ccccc2)c1
InChIKey: VBMZBWIWRKLCHP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 2551 nM (pChEMBL 5.590000152587891)
Descriptors: MW 294.39, ALogP 5.23, HBA 2, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): N=C(N)NCCCCNC(=O)Oc1c(Br)cc(O)c(CC(=O)O)c1Br
InChIKey: XFAYUCCPAGOBFN-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 482.13, ALogP 1.9, HBA 5, HBD 6, PSA 157.76, QED 0.19
Compound (SMILES): N=C(N)NCCCCNC(=O)Oc1cc(Br)c(O)c(Br)c1CC(N)=O
InChIKey: AAAZGBHLLCPNHK-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 481.14, ALogP 1.3, HBA 5, HBD 6, PSA 163.55, QED 0.19
Compound (SMILES): Oc1ccc(-n2cc(-c3cccc(O)c3)nn2)cc1
InChIKey: QDVPRWGFYYVHSP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using estrone substrate
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 253.26, ALogP 2.35, HBA 5, HBD 2, PSA 71.17, QED 0.74
Compound (SMILES): Oc1ccc(-c2cn(-c3cccc(O)c3)nn2)cc1
InChIKey: FSDBVJGNAMSJOK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using estrone substrate
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 253.26, ALogP 2.35, HBA 5, HBD 2, PSA 71.17, QED 0.74
Compound (SMILES): Oc1ccc(-c2cc(-c3cccc(O)c3)on2)cc1
InChIKey: ZYSCCHLCNRGGTO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using estrone substrate
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 253.26, ALogP 3.42, HBA 4, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): Oc1ccc(-c2cnc(-c3cccc(O)c3)o2)cc1
InChIKey: QWBAQAYKEITCRE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using estrone substrate
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 253.26, ALogP 3.42, HBA 4, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): Oc1ccc(-c2coc(-c3cccc(O)c3)n2)cc1
InChIKey: NOWYSMIMXQPTPC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using estrone substrate
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 253.26, ALogP 3.42, HBA 4, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: KMKFOIBUKYMVRJ-YHFBEQRYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of LPS-induced tissue factor procoagulant activity in human THP1 cells preincubated for 1 hr followed by LPS addition measured after 5 hrs using factor 10a chromogenic substrate in presence of prothrombin complex
Measurement: IC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 618.85, ALogP 4.49, HBA 8, HBD 5, PSA 136.68, QED 0.23
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: BVBAYRAWOPYPGO-YDMYVTAASA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as phosphate release from glucose-1-phosphate
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 618.85, ALogP 4.35, HBA 8, HBD 5, PSA 136.68, QED 0.23
Compound (SMILES): NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21
InChIKey: WVLHHLRVNDMIAR-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.48, ALogP 3.58, HBA 4, HBD 2, PSA 70.83, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cncc(Cl)n2)cc1
InChIKey: RSNSGNZRUMHXAY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 284.73, ALogP 1.52, HBA 5, HBD 2, PSA 97.97, QED 0.89
Compound (SMILES): COc1ccc(CCc2c3nc[nH]c3cc3c(=O)[nH]c(N)nc23)cc1
InChIKey: UKRVQKUVWNDGMN-UHFFFAOYSA-N
Target: Queuine tRNA-ribosyltransferase catalytic subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXR0
Assay: Inhibition of TGT
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 335.37, ALogP 2.18, HBA 5, HBD 3, PSA 109.68, QED 0.53
Compound (SMILES): Fc1cccc(Cl)c1-c1nc(-c2ccc(C#Cc3ccc(C(F)(F)F)cc3)nc2)c(Br)[nH]1
InChIKey: KPXLXMUZOLULFL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of purified mPGES-1 (1 to 152) (unknown origin) extracted from detergent-solubilized baculovirus-infected insect Sf9 cell membranes using PGH2 as substrate assessed as PGE2 production after 2.5 mins by LC/MS analysis
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 520.71, ALogP 7.11, HBA 2, HBD 1, PSA 41.57, QED 0.23
Compound (SMILES): CC(C)Oc1ccc(-n2c(C(=O)O)cc3cc(Cc4ccc(C(C)(C)C)cc4)ccc32)cc1
InChIKey: AOIVSFVPHPQKGL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 441.57, ALogP 7, HBA 3, HBD 1, PSA 51.46, QED 0.35
Compound (SMILES): CC(C)Nc1ccc(-n2c(C(=O)O)c(-c3ccc(OC(C)C)cc3)c3cc(Cc4ccc(C(C)(C)C)cc4)ccc32)cc1
InChIKey: LEPNSTRNLOWFCF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 574.77, ALogP 9.49, HBA 4, HBD 2, PSA 63.49, QED 0.18
Compound (SMILES): COc1ccc2c(c1)/C(=C/Nc1ccc(CN3CCCCC3)cc1)C(=O)NC2=O
InChIKey: ZIZIUNBOJMLGEC-STZFKDTASA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.47, ALogP 3.4, HBA 5, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): O=C1NC(=O)c2ccc(Cl)cc2/C1=C/Nc1ccc(CN2CCCCC2)cc1
InChIKey: NGOBGFBVHOWJSU-MOSHPQCFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.89, ALogP 4.05, HBA 4, HBD 2, PSA 61.44, QED 0.61
Compound (SMILES): O=C1NC(=O)c2ccc([N+](=O)[O-])cc2/C1=C/Nc1ccc(CN2CCCCC2)cc1
InChIKey: KHUGAARGCBVRQY-MOSHPQCFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.44, ALogP 3.3, HBA 6, HBD 2, PSA 104.58, QED 0.34
Compound (SMILES): O=C1NC(=O)c2ccc(I)cc2/C1=C/Nc1ccc(CN2CCCCC2)cc1
InChIKey: UHXGTSWGMUAMLW-MOSHPQCFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 487.34, ALogP 4, HBA 4, HBD 2, PSA 61.44, QED 0.39
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cnnn2Cc2ccccc2)cc1)NO
InChIKey: KNYJYVXHDVYGRE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 421.5, ALogP 3.78, HBA 6, HBD 3, PSA 109.14, QED 0.25
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cnnn2Cc2ccc(F)cc2)cc1)NO
InChIKey: ZKGHRYATLBNIFZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 439.49, ALogP 3.92, HBA 6, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cnnn2-c2ccccc2)cc1)NO
InChIKey: OSBJPHXXKNVNGT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 407.47, ALogP 3.72, HBA 6, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cnnn2CC(O)c2cccc(Br)c2)cc1)NO
InChIKey: CXCJVOTTZRAIPS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 530.42, ALogP 4.23, HBA 7, HBD 4, PSA 129.37, QED 0.16
Compound (SMILES): Cc1cc(Nc2ccc(N3CCC(C)CC3)cc2)n2ncnc2n1
InChIKey: NVVXSRKVXGWHBX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.42, ALogP 3.41, HBA 6, HBD 1, PSA 58.35, QED 0.8
Compound (SMILES): CN(C)CCCN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1
InChIKey: JDVOEYXWIKKUDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 422.55, ALogP 4.69, HBA 3, HBD 2, PSA 51.37, QED 0.58
Compound (SMILES): O=C(O)CCCCCCCCCN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1
InChIKey: QACKOGCLOZIDSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 507.65, ALogP 6.94, HBA 3, HBD 3, PSA 85.43, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIKey: VYGQUTWHTHXGQB-FFHKNEKCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 524.87, ALogP 11.54, HBA 2, HBD 0, PSA 26.3, QED 0.09
Compound (SMILES): Nc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIKey: PKHBMMMAMVMRGN-UAKXSSHOSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 419.18, ALogP -3.04, HBA 11, HBD 7, PSA 243.86, QED 0.23
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: JKJYHYKRGKKASI-XVFCMESISA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing phospholipase C-activating Gi protein cells assessed as inhibition of forskolin induced [3H]cAMP production
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 438.17, ALogP -1.91, HBA 9, HBD 6, PSA 208.61, QED 0.27
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: PDEGDTTUBZXACY-ZOQUXTDFSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 402.19, ALogP -2.51, HBA 9, HBD 6, PSA 208.61, QED 0.27
Compound (SMILES): CC(C)(Cc1c(SCc2ccccc2)c2cc(C#Cc3ccc(Cl)cc3F)ccc2n1Cc1ccc(Cl)cc1)C(=O)O
InChIKey: WMQNBFQWQZXFQA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 616.59, ALogP 9.48, HBA 3, HBD 1, PSA 42.23, QED 0.14
Compound (SMILES): CC(C)(O)C#Cc1ccc2c(c1)c1cc(Cl)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIKey: XHYZCGGTDZPVPB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 460.92, ALogP 6.06, HBA 4, HBD 2, PSA 96.49, QED 0.23
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)/C(=C/Nc1ccc(CN3CCCCC3)cc1)C(=O)NC2=O
InChIKey: QFLWMLMVGGJMPY-JCMHNJIXSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.52, ALogP 3.1, HBA 5, HBD 2, PSA 81.75, QED 0.56
Compound (SMILES): O=C1NC(=O)c2ccc(-n3cccc3)cc2/C1=C/Nc1ccc(CN2CCCCC2)cc1
InChIKey: RJJWIXQRPWECBQ-ULJHMMPZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.52, ALogP 4.19, HBA 5, HBD 2, PSA 66.37, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=C/Nc1ccc(CN3CCCCC3)cc1)C(=O)NC2=O
InChIKey: DCWXBECVWQDBCS-HMAPJEAMSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 418.5, ALogP 3.35, HBA 5, HBD 3, PSA 90.54, QED 0.51
Compound (SMILES): O=C1NC(=O)c2ccc(N3CCCCC3)cc2/C1=C/Nc1ccc(CN2CCCCC2)cc1
InChIKey: PMEOKSYZMPMMJT-BWAHOGKJSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.58, ALogP 4.39, HBA 5, HBD 2, PSA 64.68, QED 0.53