lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1nc(C)nc(N[C@H]2CCC[C@@H](C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1
InChIKey: LQHDJQIMETZMPH-ZBFHGGJFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 447.47, ALogP 3.4, HBA 7, HBD 3, PSA 115.62, QED 0.62
Compound (SMILES): CCN(C(=O)CO)[C@H]1CN(/C(=N\C#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1
InChIKey: OTTJIRVZJJGFTK-SFHVURJKSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Competitive inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using varying levels of Btn-Ahx-GSRAHSSHLKSKKGQSTSRH-amide substrate after 30 mins in presence of fixed 3H-SAM level by scintillation proximity assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 525.34, ALogP 3.77, HBA 6, HBD 2, PSA 113.55, QED 0.32
Compound (SMILES): CCN(C(=O)CO)[C@@H]1CN(/C(=N\C#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1
InChIKey: OTTJIRVZJJGFTK-GOSISDBHSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.34, ALogP 3.77, HBA 6, HBD 2, PSA 113.55, QED 0.32
Compound (SMILES): CCN(C(=O)CO)C1CN(/C(=N\C#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1
InChIKey: OTTJIRVZJJGFTK-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 525.34, ALogP 3.77, HBA 6, HBD 2, PSA 113.55, QED 0.32
Compound (SMILES): CCN(C(=O)CO)C1CN(/C(=N\C#N)Nc2ccc(F)c(Cl)c2)N=C1c1ccc(Cl)cc1
InChIKey: IINNNJBWTYKOMN-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 477.33, ALogP 3.31, HBA 5, HBD 2, PSA 104.32, QED 0.39
Compound (SMILES): CCN(C(=O)CO)C1CN(/C(=N\C#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)cc1
InChIKey: GZPIECMFJJLDAB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 490.9, ALogP 3.12, HBA 6, HBD 2, PSA 113.55, QED 0.35
Compound (SMILES): CCN(C(=O)CO)C1CN(/C(=N\C#N)Nc2ccc(Cl)c(Cl)c2)N=C1c1ccc(Cl)cc1
InChIKey: HIODZLFURPDYIG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 493.78, ALogP 3.83, HBA 5, HBD 2, PSA 104.32, QED 0.37
Compound (SMILES): CCN(C(=O)CO)C1CN(/C(=N\C#N)Nc2ccc3c(c2)OC(F)(F)O3)N=C1c1ccc(Cl)cc1
InChIKey: MPXAINRFRDZPAA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 504.88, ALogP 2.84, HBA 7, HBD 2, PSA 122.78, QED 0.36
Compound (SMILES): CCN(C(=O)CO)C1CN(/C(=N\C#N)Nc2ccc(OC(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIKey: ZYPGSOMXKJFTQJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 490.9, ALogP 3.12, HBA 6, HBD 2, PSA 113.55, QED 0.35
Compound (SMILES): CCN(C(=O)CO)C1CN(/C(=N\C#N)NCCc2cccc(Cl)c2)N=C1c1ccc(Cl)cc1
InChIKey: XNIAJVBBQGWZHD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 487.39, ALogP 2.89, HBA 5, HBD 2, PSA 104.32, QED 0.36
Compound (SMILES): CCN(C(=O)CO)C1CN(/C(=N\C#N)NCCCC(F)(F)F)N=C1c1ccc(Cl)cc1
InChIKey: OLVJICCLAJDEDD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 458.87, ALogP 2.34, HBA 5, HBD 2, PSA 104.32, QED 0.28
Compound (SMILES): CCCCN/C(=N/C#N)N1CC(N(CC)C(=O)CO)C(c2ccc(Cl)cc2)=N1
InChIKey: DRBVFAILYCGTBT-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 404.9, ALogP 1.8, HBA 5, HBD 2, PSA 104.32, QED 0.31
Compound (SMILES): CCN(C(=O)CO)C1CN(/C(=N\C#N)NCCC2CC2)N=C1c1ccc(Cl)cc1
InChIKey: TYUIWCLYIDJSSB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 416.91, ALogP 1.8, HBA 5, HBD 2, PSA 104.32, QED 0.4
Compound (SMILES): CCCN1CCN(Cc2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(=O)NC(Cc3ccsc3)C(N)=O)CC(C)C)cc2)CC1
InChIKey: DEFAYNRLVWAXIN-GBYJYRDPSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 697.95, ALogP 1.77, HBA 8, HBD 7, PSA 198.77, QED 0.06
Compound (SMILES): CCCN1CCN(Cc2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(=O)NC(Cc3ccsc3)C(N)=O)CC(C)C)cc2)[C@@H](C)C1
InChIKey: ASFDWCMXZHPPAH-JGKWCCMASA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 711.98, ALogP 2.16, HBA 8, HBD 7, PSA 198.77, QED 0.06
Compound (SMILES): CC(C)CC(CC(=O)NC(Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(C=C2CCNCC2)cc1
InChIKey: HJHJTXDLUSVMRQ-XLQDAESGSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 652.87, ALogP 2.01, HBA 7, HBD 8, PSA 204.32, QED 0.07
Compound (SMILES): CC(C)CC(CC(=O)NC(Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(C=C2CCN(C)CC2)cc1
InChIKey: RZAPXYCGYWBHRY-VJPAEBCTSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 69910 nM (pChEMBL 4.159999847412109)
Descriptors: MW 666.89, ALogP 2.35, HBA 7, HBD 7, PSA 195.53, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCNCC2)c(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DAKDLEPIVSHAHD-HYFAYLNHSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 10410 nM (pChEMBL 4.980000019073486)
Descriptors: MW 765.96, ALogP 1.03, HBA 9, HBD 10, PSA 251.1, QED 0.05
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)[C@@H](C)CC)ccc1CN1CCNCC1
InChIKey: WXYUVVULEOHOBQ-NLQTYAGUSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 794.01, ALogP 1.73, HBA 9, HBD 9, PSA 240.1, QED 0.04
Compound (SMILES): CC(C)CC(CC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCNCC2)c(O)c1
InChIKey: PCUJQESXFBYXJB-KEKPXRHTSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 11760 nM (pChEMBL 4.929999828338623)
Descriptors: MW 679.87, ALogP 0.64, HBA 8, HBD 8, PSA 219, QED 0.06
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(=O)N(C)[C@@H](Cc2ccccc2)C(N)=O)CC(C)C)ccc1CN1CCNCC1
InChIKey: ASISNHBONPBCOR-FNTJJFKWSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 18640 nM (pChEMBL 4.730000019073486)
Descriptors: MW 707.92, ALogP 1.33, HBA 8, HBD 7, PSA 208, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(OC2CCNCC2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FZRGXXPJQBAEEG-FBUQYSLZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 750.94, ALogP 2.05, HBA 8, HBD 9, PSA 236.86, QED 0.05
Compound (SMILES): CC(C)CC(CC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(OC2CCNCC2)cc1
InChIKey: QDHMBXKWFOTNLY-OGCBTBFQSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 30990 nM (pChEMBL 4.510000228881836)
Descriptors: MW 664.85, ALogP 1.66, HBA 7, HBD 7, PSA 204.76, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(OC2CCNCC2)c(OC)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YZHAKWIDOWLUNK-FTESWJSKSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 780.97, ALogP 2.06, HBA 9, HBD 9, PSA 246.09, QED 0.05
Compound (SMILES): O=C1C(=Cc2ccc(N3CCN(c4ncccn4)CC3)cc2)C(=O)c2ccccc21
InChIKey: BALUHLXDWKRXCC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 396.45, ALogP 3.27, HBA 6, HBD 0, PSA 66.4, QED 0.5
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(NC(=O)c3cccc(C(=O)Nc4cn(C[C@H]5O[C@H](OC)[C@H](OCc6ccccc6)[C@H](OCc6ccccc6)[C@@H]5OCc5ccccc5)nn4)c3)nn2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: WISYBQFKOJPGFY-YCCHISAGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TCPTP using p-nitrophenyl phosphate as substrate by micro plate reader method
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 1191.35
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)NC(CCSC)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: JYWLVKREVMTEJA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using p-nitrophenyl phosphate as substrate by colorimetric method
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 672.76, ALogP 2.35, HBA 8, HBD 6, PSA 219.51, QED 0.1
Compound (SMILES): CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2cn(CCCOc3ccc(O)c(C(=O)O)c3)nn2)[C@H]1OCc1cn(CCCOc2ccc(O)c(C(=O)O)c2)nn1
InChIKey: RSOTXJSJSXZUHP-XPKGJDMKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TCPTP using p-nitrophenyl phosphate as substrate by micro plate reader method
Measurement: IC50 = 54300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 924.96, ALogP 5.26, HBA 18, HBD 4, PSA 250.32, QED 0.05
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc(C(=O)C(=O)Nc2ccccc2C(=O)O)c(/C=C/C(N)=O)c1)NS(C)(=O)=O
InChIKey: NZHOJYVDRHNLLO-SDNYCIMKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 288 residues) expressed in Escherichia coli BL21 (DE3) cells using p-nitrophenyl phosphate as substrate by colorimetric method
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 572.64, ALogP 1.47, HBA 7, HBD 5, PSA 201.83, QED 0.09
Compound (SMILES): COC(=O)c1ccc(C(C/C=C/c2ccccc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)n2nnc3ccccc32)cc1
InChIKey: GWWTUJWRRCTCSI-JXMROGBWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TCPTP (1 to 296 residues) catalytic domain expressed in Escherichia coli BL21 cells using fluorescein diphosphate as substrate by microplate reader method
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 603.56, ALogP 6.53, HBA 6, HBD 2, PSA 114.54, QED 0.14
Compound (SMILES): Cc1noc(-c2ccc(C(C/C=C/c3ccccc3)(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)C(=O)c3ccc(F)cc3)cc2)n1
InChIKey: PESRLXVHZYZSRI-VMPITWQZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TCPTP (1 to 296 residues) catalytic domain expressed in Escherichia coli BL21 cells using fluorescein diphosphate as substrate by microplate reader method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 632.58, ALogP 7.88, HBA 5, HBD 2, PSA 113.52, QED 0.11
Compound (SMILES): NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: UVMSRZSQDQTMKV-GOTSBHOMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using p-Nitrophenyl phosphate as substrate
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 705.49, ALogP 2.33, HBA 6, HBD 8, PSA 236.58, QED 0.09
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)n1cc(CO[C@H]2[C@@H](OCc3ccccc3)[C@@H](OC)O[C@H](COCc3ccccc3)[C@H]2OCc2cn([C@@H](Cc3ccc(O)cc3)C(=O)OC)nn2)nn1
InChIKey: MPUIPEJTLNTFEA-BGGUQVENSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human GST-tagged TCPTP expressed in Escherichia coli BL21 (DE3) cells using p-Nitrophenyl phosphate as substrate by microplate reader method
Measurement: IC50 = 59600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 892.96, ALogP 4.84, HBA 18, HBD 2, PSA 209.86, QED 0.09
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3s1)CC2
InChIKey: AVKICTLBRHZUTM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 420.58, ALogP 4.05, HBA 5, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3cc(Cl)ccc3s1)CC2
InChIKey: JEYKHDMZDCZJFI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 1512 nM (pChEMBL 5.820000171661377)
Descriptors: MW 455.03, ALogP 4.7, HBA 5, HBD 1, PSA 48.47, QED 0.55
Compound (SMILES): CCn1c(=O)c(-c2ccc(-n3cccc(C)c3=O)cc2Cl)cc2cnc(NC3COC3)nc21
InChIKey: YJZIVGDUWQTSQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Inhibition of human recombinant PAK2 assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 463.93, ALogP 3.4, HBA 8, HBD 1, PSA 91.04, QED 0.49
Compound (SMILES): CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(CCC3(F)CN(C)C3)c2n1
InChIKey: KHDMDYBLHAGOQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Inhibition of human recombinant PAK2 assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 508.99, ALogP 3.66, HBA 8, HBD 1, PSA 85.05, QED 0.43
Compound (SMILES): CCc1cccn(-c2ccc(-c3cc4cnc(NC)nc4n(C[C@H]4CNCCO4)c3=O)c(Cl)c2)c1=O
InChIKey: QGBBLDRMFCNXMM-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Inhibition of human recombinant PAK2 assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 506.99, ALogP 2.86, HBA 9, HBD 2, PSA 103.07, QED 0.41
Compound (SMILES): Cc1nccn(-c2ccc(-c3cc4cnc(NC5COC5)nc4n(CC4CCNCC4(F)F)c3=O)c(Cl)c2)c1=O
InChIKey: SNHDCUDTVCJVGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Inhibition of human recombinant PAK2 assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 570, ALogP 3.02, HBA 10, HBD 2, PSA 115.96, QED 0.36
Compound (SMILES): CNc1ncc2cc(-c3ccc(-n4cncc(C)c4=O)cc3Cl)c(=O)n(CCOC)c2n1
InChIKey: RAJHPNYKXCHTBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Inhibition of human recombinant PAK2 assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 452.9, ALogP 2.65, HBA 9, HBD 1, PSA 103.93, QED 0.48
Compound (SMILES): Cc1cncc(-c2ccc(-c3cc4cncnc4n(C[C@H]4CC[C@H](N)CC4)c3=O)c(Cl)c2)n1
InChIKey: GEEQAZJUJDNBFD-RUCARUNLSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Inhibition of human recombinant PAK2 assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 460.97, ALogP 4.39, HBA 7, HBD 1, PSA 99.58, QED 0.48
Compound (SMILES): CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3C3CC3)c(=O)n(C[C@@H]3CNCCO3)c2n1
InChIKey: ZTPYVALNBJUYHG-NRFANRHFSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Inhibition of human recombinant PAK2 assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 498.59, ALogP 2.83, HBA 9, HBD 2, PSA 103.07, QED 0.42
Compound (SMILES): CNc1ncc2cc(-c3ccc(-n4ccc(C)cc4=O)cc3Cl)c(=O)n(C[C@H]3CNCCO3)c2n1
InChIKey: HBHSIBFSZDHHSC-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Inhibition of human recombinant PAK2 assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 492.97, ALogP 2.6, HBA 9, HBD 2, PSA 103.07, QED 0.44
Compound (SMILES): CCOC(=O)Nc1cc(-c2ccc(C)cc2NS(C)(=O)=O)nn2c(C)nnc12
InChIKey: YTAOJQPFFKZZRM-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of recombinant GST-tagged human BRPF1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by biotinylated peptide addition and subsequent incubation for 30 mins by AlphaScreen assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 404.45, ALogP 2.35, HBA 8, HBD 2, PSA 127.58, QED 0.67
Compound (SMILES): Cc1ccc(N)cc1-c1ccccc1Cl
InChIKey: QLKVQWRDOWGQQP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant Lp-PLA2 using PED6 as substrate preincubated for 30 mins followed by substrate addition measured for 20 mins by fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 217.7, ALogP 3.9, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): Cc1ccccc1-c1cc(Nc2nc(CCCO)cs2)ccc1C
InChIKey: KHYLEUBWCWVZDG-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of Lp-PLA2 in human whole plasma using 2-thio-PAF as substrate preincubated for 15 mins followed by substrate addition measured after 3 mins by CPM-based fluorescence assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 338.48, ALogP 5.1, HBA 4, HBD 2, PSA 45.15, QED 0.66
Compound (SMILES): COC(CO)Cc1csc(Nc2ccc(C)c(-c3ccccc3C)c2)n1
InChIKey: PNRHXKOGGWGIRB-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of Lp-PLA2 in human whole plasma using 2-thio-PAF as substrate preincubated for 15 mins followed by substrate addition measured after 3 mins by CPM-based fluorescence assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 368.5, ALogP 4.72, HBA 5, HBD 2, PSA 54.38, QED 0.63
Compound (SMILES): CCN(C(=O)CN)C1CN(/C(=N\C#N)Nc2ccc(Cl)c(Cl)c2)N=C1c1ccc(Cl)cc1
InChIKey: HIYHBBPIZHLMMS-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 492.8, ALogP 3.79, HBA 5, HBD 2, PSA 110.11, QED 0.37
Compound (SMILES): CCN(C(=O)COC)C1CN(/C(=N\C#N)Nc2ccc(Cl)c(Cl)c2)N=C1c1ccc(Cl)cc1
InChIKey: YZSFYLUSXUVFOU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 507.81, ALogP 4.48, HBA 5, HBD 1, PSA 93.32, QED 0.35
Compound (SMILES): N#C/N=C(/Nc1cccc(OC(F)F)c1)N1CC(N2CNCC2=O)C(c2ccc(Cl)cc2)=N1
InChIKey: MLGIGZIVNMAVEU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 473.87, ALogP 2.67, HBA 6, HBD 2, PSA 105.35, QED 0.39
Compound (SMILES): COc1cc(C)c(-c2ccccc2C)cc1Nc1nc(CC(CO)OC)cs1
InChIKey: WAUBHYVHOWZPMH-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of Lp-PLA2 in human whole plasma using 2-thio-PAF as substrate preincubated for 15 mins followed by substrate addition measured after 3 mins by CPM-based fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 398.53, ALogP 4.73, HBA 6, HBD 2, PSA 63.61, QED 0.57
Compound (SMILES): COC(CO)Cc1csc(Nc2cc(-c3ccccc3C)c(C)cc2OCCN)n1
InChIKey: PRSNSCPQMXHRHV-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of Lp-PLA2 in human whole plasma using 2-thio-PAF as substrate preincubated for 15 mins followed by substrate addition measured after 3 mins by CPM-based fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 427.57, ALogP 4.06, HBA 7, HBD 3, PSA 89.63, QED 0.45
Compound (SMILES): COC(CO)Cn1ccc(Nc2cc(-c3ccccc3C)c(C)cc2OCCN)n1
InChIKey: PUPHJJGGIHFEJD-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of Lp-PLA2 in human whole plasma using 2-thio-PAF as substrate preincubated for 15 mins followed by substrate addition measured after 3 mins by CPM-based fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 410.52, ALogP 3.26, HBA 7, HBD 3, PSA 94.56, QED 0.47
Compound (SMILES): O=C(c1cccc(F)c1)N1CC=CC1
InChIKey: IGCBBGNMEVMXTB-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant Lp-PLA2 using PED6 as substrate preincubated for 30 mins followed by substrate addition measured for 20 mins by fluorescence assay
Measurement: IC50 = 500000 nM (pChEMBL 3.299999952316284)
Descriptors: MW 191.21, ALogP 1.84, HBA 1, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): COc1cc2c(cc1O)C(=O)/C(=C/C1CCN(Cc3ccccc3)CC1)C2
InChIKey: LQKGQMXOOLGDAM-YBFXNURJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 363.46, ALogP 3.98, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COc1cc2c(cc1O)C/C(=C\C1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: ZEAXIVSYMLISJH-YBFXNURJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 363.46, ALogP 3.98, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): O=C1/C(=C/C2CCN(Cc3ccccc3)CC2)Cc2ccc(O)cc21
InChIKey: BXAOZDHJHXGRFU-XDHOZWIPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 333.43, ALogP 3.97, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C1/C(=C/C2CCN(Cc3ccccc3)CC2)Cc2cccc(O)c21
InChIKey: RLSKFCOIMMXSLS-CPNJWEJPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 333.43, ALogP 3.97, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C1/C(=C/C2CCN(Cc3ccccc3)CC2)Cc2cc(O)ccc21
InChIKey: PIJDCHBRSITJLS-XDHOZWIPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 333.43, ALogP 3.97, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/C1CCN(Cc3ccccc3)CC1)C2
InChIKey: DPIFFAVGHCOCCC-DEDYPNTBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 347.46, ALogP 4.27, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COc1cccc2c1C(=O)/C(=C/C1CCN(Cc3ccccc3)CC1)C2
InChIKey: PBMKYXADBLYWBA-XSFVSMFZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 347.46, ALogP 4.27, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COc1ccc2c(c1)C/C(=C\C1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: CNIWTTNRVIMZIP-DEDYPNTBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 5734 nM (pChEMBL 5.239999771118164)
Descriptors: MW 347.46, ALogP 4.27, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C1/C(=C/C2CCN(Cc3ccccc3)CC2)Cc2cc3c(cc21)OCO3
InChIKey: VXQFGUJASGKRMS-VXLYETTFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 15130 nM (pChEMBL 4.820000171661377)
Descriptors: MW 361.44, ALogP 3.99, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COc1cccc(CN2CCC(/C=C3\Cc4cc(OC)ccc4C3=O)CC2)c1
InChIKey: JATSNZSQYDITNU-UDWIEESQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 377.48, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): COc1cccc(CN2CCC(/C=C3\Cc4ccc(OC)cc4C3=O)CC2)c1
InChIKey: VRHAQRBXZOTBMX-UDWIEESQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 377.48, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): COc1cccc(CN2CCC(/C=C3\Cc4cccc(OC)c4C3=O)CC2)c1
InChIKey: GJQQDXQGUWSLSC-DEDYPNTBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 377.48, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3o1)CC2
InChIKey: FPLHVKDUVQOWKV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 404.51, ALogP 3.58, HBA 5, HBD 1, PSA 61.61, QED 0.64
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1c[nH]c3ccccc13)CC2
InChIKey: IARMAQZFHNEVDV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 402.54, ALogP 3.92, HBA 3, HBD 2, PSA 51.37, QED 0.61
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCCc2nc3ccccc3s2)CC1
InChIKey: PCHGCRMRRUZREQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 441, ALogP 5.25, HBA 5, HBD 1, PSA 53.92, QED 0.42
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCCc2nc3ccccc3o2)CC1
InChIKey: RILXDJGPJCVJME-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 424.93, ALogP 4.78, HBA 5, HBD 1, PSA 67.06, QED 0.45
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCCc2c[nH]c3ccccc23)CC1
InChIKey: ADUYXHYSTCIMEO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 422.96, ALogP 5.12, HBA 3, HBD 2, PSA 56.82, QED 0.42
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)N2CCN(CCCCc3nc4ccccc4s3)CC2)cc1
InChIKey: NCKUNUUYANLHKE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 477.62, ALogP 6.3, HBA 4, HBD 0, PSA 19.37, QED 0.28
Compound (SMILES): O=C(CCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1nc2ccccc2s1
InChIKey: MWVBXJPHOJRHOA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 1217 nM (pChEMBL 5.920000076293945)
Descriptors: MW 505.63, ALogP 6.33, HBA 5, HBD 0, PSA 36.44, QED 0.2
Compound (SMILES): Cl.OC1(c2ccc(Cl)cc2)CCN(CCCc2nc3ccccc3s2)CC1
InChIKey: ZFSWQSIIELRIID-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 386.95, ALogP 4.87, HBA 4, HBD 1, PSA 36.36, QED 0.68
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCCc2nc3ccccc3o2)CC1
InChIKey: KGFWRFDEYGDLSQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 384.91, ALogP 4.79, HBA 4, HBD 1, PSA 49.5, QED 0.62
Compound (SMILES): Cl.OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCCc1nc2ccccc2s1
InChIKey: SSUWLLVOHMVUDK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 427.01, ALogP 5.79, HBA 4, HBD 1, PSA 36.36, QED 0.51
Compound (SMILES): Cl.O=C(CCCCN1C2CCC1CC(O)(c1ccc(Cl)cc1)C2)c1nc2ccccc2s1
InChIKey: PCETXEVYTSSFMY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 455.02, ALogP 5.82, HBA 5, HBD 1, PSA 53.43, QED 0.36
Compound (SMILES): Cc1cc(=O)n2nc(SCc3ccc(Cl)cc3)nc2[nH]1
InChIKey: SLZAEQKODIKXMS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.78, ALogP 2.67, HBA 5, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): O=C(NOCCOCCOCCOCCN1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: RXVJKLFGWMBSIF-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system coexpressing PIK3R1 by TR-FRET assay
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 982.75, ALogP 5.28, HBA 15, HBD 2, PSA 153.49, QED 0.05
Compound (SMILES): CCOC1(c2ccccc2)SC=C(C)n2c1noc2=O
InChIKey: WDOSFJUFPBCYSV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 20 mins by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 290.34, ALogP 2.64, HBA 6, HBD 0, PSA 57.26, QED 0.87
Compound (SMILES): CC1=CSC(OCC(F)(F)F)(c2ccccc2)c2noc(=O)n21
InChIKey: VSXVLXGKPWRIGL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 20 mins by LC-MS analysis
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 344.31, ALogP 3.18, HBA 6, HBD 0, PSA 57.26, QED 0.86
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(=O)O)CC(C)C)nn1-c1ccc(F)cc1
InChIKey: TUNZYSMSTFSVDK-KRWDZBQOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-apelin13 from human APJ receptor expressed in CHOK1 cell membranes after 2 hrs by scintillation counting
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 469.51, ALogP 4.31, HBA 6, HBD 2, PSA 102.68, QED 0.46
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(=O)O)C2CCCCC2)nn1-c1ccc(F)cc1
InChIKey: VHQDBWUQVXLXFT-HXUWFJFHSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Partial agonist activity at rat NTS2 receptor expressed in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 495.55, ALogP 4.85, HBA 6, HBD 2, PSA 102.68, QED 0.44
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)nn1-c1ccc(F)cc1
InChIKey: CPULTTQFADDSLA-NRFANRHFSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Partial agonist activity at rat NTS2 receptor expressed in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 3406 nM (pChEMBL 5.46999979019165)
Descriptors: MW 523.61, ALogP 5.63, HBA 6, HBD 2, PSA 102.68, QED 0.34
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCc2ccccc2)CC(=O)O)nn1-c1ccc(F)cc1
InChIKey: BKIKIBZQDFIDCV-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-apelin13 from human APJ receptor expressed in CHOK1 cell membranes after 2 hrs by scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 517.56, ALogP 4.9, HBA 6, HBD 2, PSA 102.68, QED 0.29
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)[C@@H]1COC(=O)N1
InChIKey: DJAUDRYHVNOPNC-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R mutant expressed in baculovirus infected insect cells preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 431.81, ALogP 3.22, HBA 7, HBD 3, PSA 114.47, QED 0.57
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)[C@@H]1COC(=O)N1
InChIKey: QTDAKIJYNHGZGQ-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R mutant expressed in baculovirus infected insect cells preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 5.62 nM (pChEMBL 8.25)
Descriptors: MW 551.96, ALogP 5.19, HBA 8, HBD 3, PSA 123.7, QED 0.26
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)[C@@H]1COC(=O)N1
InChIKey: APEBZRPPOOOJJN-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R mutant expressed in baculovirus infected insect cells preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 458.27, ALogP 3.19, HBA 7, HBD 3, PSA 114.47, QED 0.54
Compound (SMILES): CCOc1cc2ncnc(N[C@@H](C)c3ccccc3)c2cc1NC(=O)[C@@H]1COC(=O)N1
InChIKey: KIKYDYDKITYLHU-UGSOOPFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R mutant expressed in baculovirus infected insect cells preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 421.46, ALogP 3.25, HBA 7, HBD 3, PSA 114.47, QED 0.54
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(OCC4CC4)c(Cl)c3)c2cc1NC(=O)[C@@H]1COC(=O)N1
InChIKey: ZRBZFNJBNHOGKU-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R mutant expressed in baculovirus infected insect cells preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 52.08 nM (pChEMBL 7.28000020980835)
Descriptors: MW 497.94, ALogP 4.26, HBA 8, HBD 3, PSA 123.7, QED 0.4
Compound (SMILES): O=C1N[C@H](C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCN2CCCCC2)CO1
InChIKey: PABOJZLNADUBBE-NRFANRHFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R mutant expressed in baculovirus infected insect cells preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 7.79 nM (pChEMBL 8.109999656677246)
Descriptors: MW 528.97, ALogP 4.08, HBA 8, HBD 3, PSA 117.71, QED 0.4
Compound (SMILES): O=C1N[C@H](C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCCN2CCOCC2)CO1
InChIKey: BFRZHSWXTMOYRY-NRFANRHFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R mutant expressed in baculovirus infected insect cells preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 544.97, ALogP 3.31, HBA 9, HBD 3, PSA 126.94, QED 0.35
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)[C@H]1COC(=O)N1
InChIKey: QTDAKIJYNHGZGQ-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human EGFR preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 551.96, ALogP 5.19, HBA 8, HBD 3, PSA 123.7, QED 0.26
Compound (SMILES): CCOC1(c2ccc(OC)cc2)SC=C(C)n2c1noc2=O
InChIKey: NOUNNUKHTXRANT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 20 mins by LC-MS analysis
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 320.37, ALogP 2.65, HBA 7, HBD 0, PSA 66.49, QED 0.86
Compound (SMILES): CCOC1(c2ccccc2)Sc2ccccc2-n2c1noc2=O
InChIKey: MSZDDEBDBYXWHC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 20 mins by LC-MS analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 326.38, ALogP 3.17, HBA 6, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): CCOC1(c2ccc(OC)cc2)Sc2ccccc2-n2c1noc2=O
InChIKey: NFLRTHKJRLAVGF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 20 mins by LC-MS analysis
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 356.4, ALogP 3.18, HBA 7, HBD 0, PSA 66.49, QED 0.72
Compound (SMILES): COc1ccc(C2(OCC(F)(F)F)Sc3ccccc3-n3c2noc3=O)cc1
InChIKey: AWBSGIHJNCVFLA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 20 mins by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.37, ALogP 3.72, HBA 7, HBD 0, PSA 66.49, QED 0.65
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/C1CCN(Cc3ccc4c(c3)OCO4)CC1)C2
InChIKey: SSNKBYPYCIBWEY-VXLYETTFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 391.47, ALogP 4, HBA 5, HBD 0, PSA 48, QED 0.74
Compound (SMILES): COc1cccc2c1C(=O)/C(=C/C1CCN(Cc3ccc4c(c3)OCO4)CC1)C2
InChIKey: SVXQNAFUZDCNTM-YBFXNURJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 391.47, ALogP 4, HBA 5, HBD 0, PSA 48, QED 0.74
Compound (SMILES): Cl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCCC3)c2)CC1
InChIKey: KTKFYLCCPOUIDU-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 563.72, ALogP 3.62, HBA 6, HBD 2, PSA 77.15, QED 0.56
Compound (SMILES): CC(=O)Nc1cc(Nc2c(Cl)ccc3c2OCO3)ccn1
InChIKey: HHUXKSOUNQHSLC-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 in HMEC-1 assessed as translocation of pSMAD1/5
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 305.72, ALogP 3.17, HBA 5, HBD 2, PSA 72.48, QED 0.91
Compound (SMILES): CCC(=O)Nc1cc(Nc2c(Cl)ccc3c2OCO3)ccn1
InChIKey: JIDIXQFDQBUUAT-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 in HMEC-1 assessed as translocation of pSMAD1/5
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 319.75, ALogP 3.56, HBA 5, HBD 2, PSA 72.48, QED 0.9
Compound (SMILES): O=C(Nc1cc(Nc2c(Cl)ccc3c2OCO3)ccn1)C1CC1
InChIKey: ZTXXEELHURWZPL-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 in HMEC-1 assessed as translocation of pSMAD1/5
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 331.76, ALogP 3.56, HBA 5, HBD 2, PSA 72.48, QED 0.9