lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1cn(-c2ccc(F)cc2)nn1)[C@H](Cc1cscn1)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIKey: IPWMYOJQVHCYRC-JYJNAYRXSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papain after using SucLLVYAMC as substrate by FRET assay
Measurement: Ki = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 460.45, ALogP 0.06, HBA 9, HBD 3, PSA 151.63, QED 0.38
Compound (SMILES): O=C(NCc1cn(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)nn1)[C@H](Cc1cscn1)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIKey: YBIXEZTVYDJCAM-ACRUOGEOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 589.66, ALogP 0.09, HBA 11, HBD 3, PSA 189.01, QED 0.26
Compound (SMILES): O=C(NCc1cn(-c2ccc3c(c2)OCO3)nn1)[C@H](Cc1cscn1)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIKey: TWVQVXLSCNIMPT-JQFCIGGWSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 486.47, ALogP -0.35, HBA 11, HBD 3, PSA 170.09, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CNC(=O)[C@H](Cc3cscn3)NC(=O)[C@H]3O[C@@H]3C(=O)O)nn2)cc1
InChIKey: ALSGSQPQJJSJPI-JYJNAYRXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 521.54, ALogP -1.43, HBA 11, HBD 4, PSA 211.79, QED 0.23
Compound (SMILES): O=C(NCc1cn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1)[C@H](Cc1cscn1)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIKey: BEBUXSNYOJTSJT-JYJNAYRXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 578.45, ALogP 1.96, HBA 9, HBD 3, PSA 151.63, QED 0.26
Compound (SMILES): O=C(NCc1cn(-c2ccc(Br)cc2)nn1)[C@H](Cc1cscn1)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIKey: QSWAGHDMTNRGGR-JYJNAYRXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 521.35, ALogP 0.68, HBA 9, HBD 3, PSA 151.63, QED 0.35
Compound (SMILES): O=C(NCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1)[C@H](Cc1cscn1)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIKey: QGMNXVXFINKRAT-JYJNAYRXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 487.45, ALogP -0.17, HBA 11, HBD 3, PSA 194.77, QED 0.2
Compound (SMILES): O=C(NCc1cn(-c2c(F)cccc2F)nn1)[C@H](Cc1cscn1)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIKey: HSCPVXWJMPZOJY-BPUTZDHNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 478.44, ALogP 0.2, HBA 9, HBD 3, PSA 151.63, QED 0.37
Compound (SMILES): Cc1cc(C)c(-n2cc(CNC(=O)[C@H](Cc3cscn3)NC(=O)[C@H]3O[C@@H]3C(=O)O)nn2)c(C)c1
InChIKey: UYBLRDNOJYOPSV-WDSOQIARSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.54, ALogP 0.84, HBA 9, HBD 3, PSA 151.63, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCNC(=O)CCCCC1CCSS1
InChIKey: KQVNLSZAXXRRRC-PVRLSMEHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 503.69, ALogP 2.1, HBA 7, HBD 4, PSA 137.13, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: GDRDYWSIEDJVRY-GJCUDGATSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 541.67, ALogP 0.11, HBA 7, HBD 6, PSA 178.26, QED 0.09
Compound (SMILES): O=C(Nc1ccccc1)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIKey: PRVIYPRSKHEUJF-AVGNSLFASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.33, ALogP -0.07, HBA 5, HBD 4, PSA 136.71, QED 0.52
Compound (SMILES): Cc1cc(C)c(NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]2O[C@@H]2C(=O)O)c(C)c1
InChIKey: USLYPMSYHQDFBV-BPUTZDHNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.41, ALogP 0.85, HBA 5, HBD 4, PSA 136.71, QED 0.52
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)cc2)cs1)C(Cc1cnc[nH]1)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIKey: LWEKDSQGUMPMSP-ZRNAQANOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 445.43, ALogP 1.19, HBA 7, HBD 4, PSA 149.6, QED 0.38
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)cc2)cs1)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1O[C@H]1C(=O)O
InChIKey: LWEKDSQGUMPMSP-NWANDNLSSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.43, ALogP 1.19, HBA 7, HBD 4, PSA 149.6, QED 0.38
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIKey: BPOPGGCHEJPXQV-DRZSPHRISA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 419.39, ALogP 0.68, HBA 7, HBD 4, PSA 149.6, QED 0.41
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1O[C@H]1C(=O)O
InChIKey: BPOPGGCHEJPXQV-CYZMBNFOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.39, ALogP 0.68, HBA 7, HBD 4, PSA 149.6, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1)[C@H](Cc1cscn1)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIKey: SLAUAVANSQIASN-AVGNSLFASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.38, ALogP 0.66, HBA 6, HBD 3, PSA 120.92, QED 0.62
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)cc2)cs1)[C@H](Cc1cscn1)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIKey: WRGOUJJZKXTKBL-QEJZJMRPSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papain after using SucLLVYAMC as substrate by FRET assay
Measurement: Ki = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 462.48, ALogP 1.92, HBA 8, HBD 3, PSA 133.81, QED 0.44
Compound (SMILES): C#Cc1ccc(-c2csc(NC(=O)[C@H](Cc3cscn3)NC(=O)[C@H]3O[C@@H]3C(=O)O)n2)cc1
InChIKey: CWDYRRXGDIFOAF-XIRDDKMYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papain after using SucLLVYAMC as substrate by FRET assay
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 468.52, ALogP 1.77, HBA 8, HBD 3, PSA 133.81, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)Nc1ccccc1
InChIKey: DSYBPNGSSYYLJB-AVGNSLFASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 320.35, ALogP 1.01, HBA 4, HBD 3, PSA 108.03, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)O)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: WVMZJHSGEWZNEO-NWANDNLSSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.45, ALogP 2.27, HBA 6, HBD 3, PSA 120.92, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCNS(=O)(=O)c1ccc(F)cc1
InChIKey: HJMUJNBTRBQQQL-ULQDDVLXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 473.52, ALogP 0.38, HBA 6, HBD 4, PSA 154.2, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: WVMZJHSGEWZNEO-QEJZJMRPSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papain after using SucLLVYAMC as substrate by FRET assay
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 421.45, ALogP 2.27, HBA 6, HBD 3, PSA 120.92, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)O)C(=O)Nc1c(F)cccc1F
InChIKey: RZWURLBUPSDTKT-CYZMBNFOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.33, ALogP 1.29, HBA 4, HBD 3, PSA 108.03, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)Nc1c(F)cccc1F
InChIKey: RZWURLBUPSDTKT-DRZSPHRISA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 356.32, ALogP 1.29, HBA 4, HBD 3, PSA 108.03, QED 0.64
Compound (SMILES): COC(=O)c1c(O)ccc(O)c1C(=O)c1c(O)cc2c(c1O)[C@@H]1C=C[C@]3(C2)C(=C(O)c2c(O)cc(C)cc2[C@@H]3OC(C)=O)C1=O
InChIKey: OFAIMNXQEZOWPU-RXKIPKFJSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Binding affinity to human calmodulin expressed in Escherichia coli using M124C-mBBr fluorescent biosensor by spectrofluorometer analysis
Measurement: Kd = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 614.56, ALogP 3.89, HBA 12, HBD 6, PSA 208.12, QED 0.11
Compound (SMILES): COC(=O)[C@@]12Oc3c(c(O)cc4c3[C@@H]3C=C[C@]5(C4)C(=C(O)c4c(O)cc(C)cc4[C@@H]5OC(C)=O)C3=O)C(=O)C1=C(O)C=C[C@H]2O
InChIKey: CJJVWWCXCQUGER-UAZACNSMSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Binding affinity to human calmodulin expressed in Escherichia coli using M124C-mBBr fluorescent biosensor by spectrofluorometer analysis
Measurement: Kd = 18.25 nM (pChEMBL 7.739999771118164)
Descriptors: MW 614.56, ALogP 2.99, HBA 12, HBD 5, PSA 197.12, QED 0.25
Compound (SMILES): COc1c(O)c(C)c(O)c2c(=O)c3c(oc12)C(OC)Oc1ccccc1-3
InChIKey: JWYNDRGBQXDNPV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha production by reduction of PGH2 with stannous chloride by enzyme immunoassay
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 356.33, ALogP 3.23, HBA 7, HBD 2, PSA 98.36, QED 0.73
Compound (SMILES): COc1c(O)c(C)c(O)c2c(=O)c3c(oc12)C(O)Oc1ccccc1-3
InChIKey: BRKPJTWANGRGLE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production by reduction of PGH2 with stannous chloride by enzyme immunoassay
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 342.3, ALogP 2.57, HBA 7, HBD 3, PSA 109.36, QED 0.62
Compound (SMILES): O=c1c2c(oc3cc(O)cc(O)c13)C(O)Oc1cc(O)ccc1-2
InChIKey: GEMHDCJCWRUUDD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha production by reduction of PGH2 with stannous chloride by enzyme immunoassay
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 314.25, ALogP 1.96, HBA 7, HBD 4, PSA 120.36, QED 0.5
Compound (SMILES): CCOCc1c(C(=O)NCc2cncn2C)cnn1-c1ncc(C)c(N2CCCCC2)n1
InChIKey: ATOKVTDUHKZLMB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.54, ALogP 2.16, HBA 9, HBD 1, PSA 102.99, QED 0.57
Compound (SMILES): CCCCc1c(C(=O)NCc2cncn2C)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIKey: CAGIDUWBNIPEGV-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 transfected in HEK293 cells after 1 hr by inositol phosphate accumulation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 435.56, ALogP 3.71, HBA 8, HBD 1, PSA 90.52, QED 0.46
Compound (SMILES): CCCc1c(C(=O)NCc2cn(C)cn2)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIKey: SVVOUQZKBGAKJS-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 transfected in HEK293 cells after 1 hr by inositol phosphate accumulation assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 421.53, ALogP 3.32, HBA 8, HBD 1, PSA 90.52, QED 0.49
Compound (SMILES): CCCCc1c(C(=O)NCc2c(C)ncn2C)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIKey: OKTLLGASRZHYJD-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 transfected in HEK293 cells after 1 hr by inositol phosphate accumulation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 449.58, ALogP 4.01, HBA 8, HBD 1, PSA 90.52, QED 0.44
Compound (SMILES): CCCCc1c(C(=O)NCc2cnc(C)n2C)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIKey: VMIRJRCLRKNZMF-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 transfected in HEK293 cells after 1 hr by inositol phosphate accumulation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 449.58, ALogP 4.01, HBA 8, HBD 1, PSA 90.52, QED 0.44
Compound (SMILES): CCCCc1c(C(=O)NC2CCCc3ncn(C)c32)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIKey: AAUARBMANVIYBT-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 transfected in HEK293 cells after 1 hr by inositol phosphate accumulation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 475.62, ALogP 4.58, HBA 8, HBD 1, PSA 90.52, QED 0.42
Compound (SMILES): CCCCc1c(C(=O)NCc2cncn2CC(=O)O)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIKey: PSBCZUNMLKUTRI-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 transfected in HEK293 cells after 1 hr by inositol phosphate accumulation assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 479.57, ALogP 3.25, HBA 9, HBD 2, PSA 127.82, QED 0.36
Compound (SMILES): CCCCc1c(C(=O)NCc2ccnn2C)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIKey: BFZKUGYMHBDRMZ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 transfected in HEK293 cells after 1 hr by inositol phosphate accumulation assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 435.56, ALogP 3.71, HBA 8, HBD 1, PSA 90.52, QED 0.46
Compound (SMILES): CCCc1c(C(=O)NCc2cc(C)no2)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIKey: GXTJNLVWCUPEAP-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 transfected in HEK293 cells after 1 hr by inositol phosphate accumulation assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.51, ALogP 3.88, HBA 8, HBD 1, PSA 98.73, QED 0.49
Compound (SMILES): CCCCc1c(C(=O)NCc2sc(C)nc2C)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIKey: TZAYGWGFTBSLMH-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 transfected in HEK293 cells after 1 hr by inositol phosphate accumulation assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.64, ALogP 5.05, HBA 8, HBD 1, PSA 85.59, QED 0.39
Compound (SMILES): CCCCc1c(C(=O)NCc2c[nH]c3ccccc23)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIKey: TXDIARVDRHYBED-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 transfected in HEK293 cells after 1 hr by inositol phosphate accumulation assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.6, ALogP 5.45, HBA 6, HBD 2, PSA 88.49, QED 0.32
Compound (SMILES): CCOCc1c(C(=O)NCc2cncn2C)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIKey: SLNXXLUEPYIGAG-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 transfected in HEK293 cells after 1 hr by inositol phosphate accumulation assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 437.53, ALogP 2.9, HBA 9, HBD 1, PSA 99.75, QED 0.45
Compound (SMILES): CCOCc1c(C(=O)NCc2cncn2C)cnn1-c1ncc(C)c(OCC)n1
InChIKey: WWXGGLAXKXJKEP-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 transfected in HEK293 cells after 1 hr by inositol phosphate accumulation assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 399.46, ALogP 1.57, HBA 9, HBD 1, PSA 108.98, QED 0.58
Compound (SMILES): CCOCc1c(C(=O)NCc2cncn2C)cnn1-c1ncc(C)c(NC2CCC2)n1
InChIKey: GZMBJRZWHLAVEA-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 transfected in HEK293 cells after 1 hr by inositol phosphate accumulation assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 424.51, ALogP 2.14, HBA 9, HBD 2, PSA 111.78, QED 0.54
Compound (SMILES): CCOCc1c(C(=O)NCc2cncn2C)cnn1-c1ncc(C)c(N2CCC2)n1
InChIKey: UCJMMCUURXVVJG-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 transfected in HEK293 cells after 1 hr by inositol phosphate accumulation assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 410.48, ALogP 1.38, HBA 9, HBD 1, PSA 102.99, QED 0.6
Compound (SMILES): CCOCc1c(C(=O)NCc2cncn2C)cnn1-c1ncc(C)c(N2CCCC2)n1
InChIKey: GPECVAUSDZMJAZ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 transfected in HEK293 cells after 1 hr by inositol phosphate accumulation assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 424.51, ALogP 1.77, HBA 9, HBD 1, PSA 102.99, QED 0.59
Compound (SMILES): COCc1c(C(=O)NCc2ccncc2)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIKey: BROODMBBHUGCOU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 420.5, ALogP 3.17, HBA 8, HBD 1, PSA 94.82, QED 0.49
Compound (SMILES): CCc1c(C(=O)NCc2ccncc2)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIKey: IBQGXBNVHOFNBQ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 transfected in HEK293 cells after 1 hr by inositol phosphate accumulation assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.5, ALogP 3.59, HBA 7, HBD 1, PSA 85.59, QED 0.53
Compound (SMILES): CCCc1c(C(=O)NCc2ccncc2)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIKey: TWQFXEREFWTUNH-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 transfected in HEK293 cells after 1 hr by inositol phosphate accumulation assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 418.53, ALogP 3.98, HBA 7, HBD 1, PSA 85.59, QED 0.49
Compound (SMILES): CCCCc1c(C(=O)NCc2ccncc2)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIKey: NLESIRQUFGSNCQ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 transfected in HEK293 cells after 1 hr by inositol phosphate accumulation assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 432.55, ALogP 4.37, HBA 7, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): CCCCCc1c(C(=O)NCc2ccncc2)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIKey: SIHDMQQEFJZUAD-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 transfected in HEK293 cells after 1 hr by inositol phosphate accumulation assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 446.58, ALogP 4.76, HBA 7, HBD 1, PSA 85.59, QED 0.37
Compound (SMILES): CCC(C)c1c(C(=O)NCc2ccncc2)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIKey: VCRKYFADLRBTDQ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 transfected in HEK293 cells after 1 hr by inositol phosphate accumulation assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 432.55, ALogP 4.54, HBA 7, HBD 1, PSA 85.59, QED 0.46
Compound (SMILES): CCOCc1c(C(=O)NCc2ccncc2)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIKey: FJDMQJPDCNVHKQ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 transfected in HEK293 cells after 1 hr by inositol phosphate accumulation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 434.53, ALogP 3.56, HBA 8, HBD 1, PSA 94.82, QED 0.46
Compound (SMILES): CCCc1c(C(=O)NC(C)(C)c2ccncc2)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIKey: GNYINANWMZPXOV-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 transfected in HEK293 cells after 1 hr by inositol phosphate accumulation assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 446.58, ALogP 4.71, HBA 7, HBD 1, PSA 85.59, QED 0.44
Compound (SMILES): CCCc1c(C(=O)N(CC)Cc2ccncc2)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIKey: VYQNAUBDDIWTSJ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 transfected in HEK293 cells after 1 hr by inositol phosphate accumulation assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 446.58, ALogP 4.71, HBA 7, HBD 0, PSA 76.8, QED 0.39
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN(C(=O)C[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C1.O=C(O)C(F)(F)F
InChIKey: MRWASTSQQGKNTH-NAQGVRQFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta opioid receptor (unknown origin) expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: Ki = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 611.74, ALogP 2.06, HBA 6, HBD 4, PSA 159.06, QED 0.27
Compound (SMILES): NC(=O)[C@H]1Cc2ccccc2CN(C(=O)C[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C1.O=C(O)C(F)(F)F
InChIKey: MRWASTSQQGKNTH-LSKIVBDYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta opioid receptor (unknown origin) expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 611.74, ALogP 2.06, HBA 6, HBD 4, PSA 159.06, QED 0.27
Compound (SMILES): CCC(C)C(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2[C@@H](OC(C)=O)C[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@@]21C
InChIKey: IELZXMUWBMNRHA-HKYCMNFESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human microsomal 11beta-HSD1 overexpressed in HEK293 cells using [3H]-cortisone as substrate assessed as formation of [3H]-cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 550.69, ALogP 5.99, HBA 7, HBD 0, PSA 99.88, QED 0.42
Compound (SMILES): CC(C)(O)[C@@H](O)[C@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)C(=O)O1
InChIKey: QDVOKJAQMSSOJK-FQARURFKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse microsomal 11beta-HSD1 overexpressed in HEK293 cells using [3H]-cortisone as substrate assessed as formation of [3H]-cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 488.71, ALogP 5.02, HBA 5, HBD 3, PSA 86.99, QED 0.38
Compound (SMILES): CC(C)=CC(=O)[C@@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]12C
InChIKey: RWTYEJPLFNVDNC-HLEYRIMWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse microsomal 11beta-HSD1 overexpressed in HEK293 cells using [3H]-cortisone as substrate assessed as formation of [3H]-cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 472.71, ALogP 5.46, HBA 4, HBD 3, PSA 77.76, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: NBXGKBASYKEBOZ-TZOBPFOUSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Reversible inhibition of human Pin1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 742.68, ALogP -2.1, HBA 11, HBD 10, PSA 337.61, QED 0.02
Compound (SMILES): COc1ccc(F)cc1C(=O)[C@@]1(C)CCc2ccccc21
InChIKey: VNSSZWJYFXKTLT-SFHVURJKSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 assessed as inhibition constant
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 284.33, ALogP 3.92, HBA 2, HBD 0, PSA 26.3, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C1/CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)COP(=O)(O)O
InChIKey: PIHUBYDDBLUDDL-KFBVOWOKSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-cis-Pro-Phe-pNA as substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 756.8, ALogP 0.02, HBA 8, HBD 10, PSA 288.15, QED 0.03
Compound (SMILES): O=C(c1cc(-c2c(O)c([N+](=O)[O-])cc(F)c2[N+](=O)[O-])cc([N+](=O)[O-])c1O)C1CCc2ccccc21
InChIKey: GHKYENVSFWUIAZ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Reversible inhibition of human Pin1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 483.36, ALogP 4.54, HBA 9, HBD 2, PSA 186.95, QED 0.29
Compound (SMILES): COc1ccc(F)cc1C(=O)[C@]1(C)CCc2ccccc21
InChIKey: VNSSZWJYFXKTLT-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 284.33, ALogP 3.92, HBA 2, HBD 0, PSA 26.3, QED 0.8
Compound (SMILES): O=C(N[C@@H](COP(=O)(O)O)CN1CCC[C@H]1C(=O)NCCc1c[nH]c2ccccc12)OCC1c2ccccc2-c2ccccc21
InChIKey: NWLYVIUSPJRFAH-IPBJYNAHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 632.65, ALogP 4.31, HBA 6, HBD 5, PSA 153.22, QED 0.14
Compound (SMILES): O=C(N[C@H](Cc1cccc(F)c1)c1nn[nH]n1)c1ccc2ccccc2c1
InChIKey: BVKCXNRNOXUDSQ-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.38, ALogP 3.21, HBA 4, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): O=C(O)C[C@@H](C/C=C/c1cccc(F)c1)NC(=O)c1ccc2ccccc2c1
InChIKey: SDMLCWUEKMMZCU-KOXUSJRISA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 377.42, ALogP 4.66, HBA 2, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): Cc1oc(-c2ccc(CN)cc2)cc1C(=O)N[C@H](Cc1nc2ccccc2[nH]1)C(=O)O
InChIKey: QDUAMHODEJMNRJ-LJQANCHMSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.45, ALogP 3.02, HBA 5, HBD 4, PSA 134.24, QED 0.36
Compound (SMILES): CCOC(=O)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC(=O)OCC)C3=O
InChIKey: WNKQGFNIIHNGQM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-MCA as substrate after 120 secs by fluorescence microtiter plate reader analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 438.39, ALogP 1.16, HBA 8, HBD 0, PSA 127.36, QED 0.49
Compound (SMILES): CCCCCc1ccc(CCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)cc1
InChIKey: NSUQXPJZHIZMRV-AEKUSUEZSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 743.9, ALogP 6.18, HBA 6, HBD 6, PSA 165.06, QED 0.05
Compound (SMILES): S=C(SC(=S)N1CCCCC1)N1CCCCC1
InChIKey: PFOWLPUJPOQMAL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Competitive inhibition of Pin1 (unknown origin) by Lineweaver-Burk plot analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 288.51, ALogP 3.26, HBA 3, HBD 0, PSA 6.48, QED 0.63
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(CC2CC2)nn1-c1ccccc1
InChIKey: ZIQQHOBPJRQYEL-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 400.4, ALogP 5.49, HBA 3, HBD 2, PSA 58.95, QED 0.6
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cc(CC2CC2)nn1-c1ccccc1
InChIKey: FSXVXGIXJHYALR-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 350.4, ALogP 4.61, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)Nc1cc(CC2CC2)nn1-c1ccccc1
InChIKey: BSHNBXWFTGFFHC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 384.84, ALogP 5.26, HBA 3, HBD 2, PSA 58.95, QED 0.63
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cc(CC2CC2)nn1-c1ccccc1
InChIKey: JKYYHANCMQDUCZ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 366.85, ALogP 5.12, HBA 3, HBD 2, PSA 58.95, QED 0.66
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIKey: TVNJCCQHEJCRNN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 366.85, ALogP 5.44, HBA 3, HBD 2, PSA 58.95, QED 0.65
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIKey: HWFDNIKGXJLHGC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 400.4, ALogP 5.8, HBA 3, HBD 2, PSA 58.95, QED 0.58
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIKey: WMKOFHYQCJBOLA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 411.3, ALogP 5.55, HBA 3, HBD 2, PSA 58.95, QED 0.59
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIKey: FICICJIEUQQPMN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 384.84, ALogP 5.58, HBA 3, HBD 2, PSA 58.95, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccccc2)n1
InChIKey: IEKSMUSSYJUQMY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 328.32, ALogP 4.1, HBA 3, HBD 2, PSA 58.95, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(CC(F)(F)F)n1
InChIKey: XIBSQLDZAQEYFF-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 334.25, ALogP 3.68, HBA 3, HBD 2, PSA 58.95, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccc(F)cc2)n1
InChIKey: PLBPWJZVBRBTHU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 346.31, ALogP 4.24, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccccn2)n1
InChIKey: IOGLDPYKFHCNMC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.31, ALogP 3.5, HBA 4, HBD 2, PSA 71.84, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(Cc2ccccc2)n1
InChIKey: FRKCJYHCVRFZIW-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 342.35, ALogP 4.16, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccncc2)n1
InChIKey: JKIMRYPNCLSUKU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.31, ALogP 3.5, HBA 4, HBD 2, PSA 71.84, QED 0.77
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: QTXPHCHEMGIMJO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.39, ALogP 5.46, HBA 3, HBD 2, PSA 58.95, QED 0.49
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(C2CC2)nn1-c1ccccc1
InChIKey: WYIBZKHKGMRACH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 354.36, ALogP 4.67, HBA 3, HBD 2, PSA 58.95, QED 0.72
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccccc2)n1
InChIKey: KAVXYMZAMUADJS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.38, ALogP 4.92, HBA 3, HBD 2, PSA 58.95, QED 0.7
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIKey: OVKLTZBQWAZPAV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 368.39, ALogP 5.06, HBA 3, HBD 2, PSA 58.95, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(C2CCCC2)nn1-c1ccccc1
InChIKey: NTHMQZNUIUQADR-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 382.41, ALogP 5.45, HBA 3, HBD 2, PSA 58.95, QED 0.63
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(C(F)(F)F)nn1-c1ccccc1
InChIKey: LETAEGQJLBXJDC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 382.29, ALogP 4.81, HBA 3, HBD 2, PSA 58.95, QED 0.64
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(CC2CC2)nn1-c1ccccc1
InChIKey: JSMYZOGJVLHMQJ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 368.39, ALogP 4.75, HBA 3, HBD 2, PSA 58.95, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)c1
InChIKey: PZPIHPWBSGLFFH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.41, ALogP 4.7, HBA 3, HBD 2, PSA 58.95, QED 0.73
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cc(C2CC2)nn1-c1ccccc1
InChIKey: ORNBSQGNYDYIMI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 352.83, ALogP 5.05, HBA 3, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cc(C2CC2)nn1-c1ccccc1
InChIKey: XLGSEAAABNTSNH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.37, ALogP 4.53, HBA 3, HBD 2, PSA 58.95, QED 0.74
Compound (SMILES): CSc1cccc(NC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)c1
InChIKey: NNVDXVUCNSMWTQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.47, ALogP 5.12, HBA 4, HBD 2, PSA 58.95, QED 0.62
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)n(-c2ccccc2)n1
InChIKey: WQMWCKSPAXFYMK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 388.39, ALogP 5.66, HBA 3, HBD 2, PSA 58.95, QED 0.61
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2cccc(F)c2)n(-c2ccccc2)n1
InChIKey: XDFLKJCYHLTIAP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 338.39, ALogP 4.78, HBA 3, HBD 2, PSA 58.95, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)Nc2cc(C(C)C)nn2-c2ccccc2)c1
InChIKey: AMCGZCKPUGVFCK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 334.42, ALogP 4.95, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(C)C)nn2-c2ccccc2)cc1
InChIKey: GIQDBMXBTVQFQH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 334.42, ALogP 4.95, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(C2CC2)nn1Cc1ccccc1
InChIKey: LMJZVXHSTCOPTC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 400.4, ALogP 5.47, HBA 3, HBD 2, PSA 58.95, QED 0.6
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cc(C2CC2)nn1Cc1ccccc1
InChIKey: WLIAKLNGIGCABX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 350.4, ALogP 4.59, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(C2CC2)nn1Cc1ccccc1
InChIKey: ARUYFYQYUODUCQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 411.3, ALogP 5.22, HBA 3, HBD 2, PSA 58.95, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C3CC3)nn2Cc2ccccc2)cc1
InChIKey: XXUQKPFUJSKBFP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 346.43, ALogP 4.76, HBA 3, HBD 2, PSA 58.95, QED 0.7
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cc(C2CC2)nn1Cc1ccccc1
InChIKey: VOALTWTVGUDUMQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 350.4, ALogP 4.59, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)Nc1cc(C2CC2)nn1Cc1ccccc1
InChIKey: NPMGQKKNNIBVNX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 384.84, ALogP 5.25, HBA 3, HBD 2, PSA 58.95, QED 0.63
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2cccc(Cl)c2)n(Cc2ccccc2)n1
InChIKey: XBTVLQYSJOIOPT-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 368.87, ALogP 5.35, HBA 3, HBD 2, PSA 58.95, QED 0.64
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)n(Cc2ccccc2)n1
InChIKey: YGPDZYXOJUDAIU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 402.42, ALogP 5.72, HBA 3, HBD 2, PSA 58.95, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)Nc2cc(CC3CC3)nn2-c2ccccc2)c1
InChIKey: AQQAHAYQAJHXGR-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 346.43, ALogP 4.78, HBA 3, HBD 2, PSA 58.95, QED 0.7
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2[C@H](Cl)CCN3C
InChIKey: RRGNVROICAKYCS-LPOXYFBYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 304.82, ALogP 2.65, HBA 2, HBD 1, PSA 36.1, QED 0.59
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2[C@H](C)CN3C
InChIKey: SPLMGOUKRILOLN-AWBCAMRRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 270.38, ALogP 2.29, HBA 2, HBD 1, PSA 36.1, QED 0.73
Compound (SMILES): C=C[C@@H]1[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2
InChIKey: IZGRHSRWTILCID-FIXISWKDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 242.32, ALogP 1.85, HBA 2, HBD 2, PSA 58.88, QED 0.74
Compound (SMILES): NC(=O)[C@@H](CNC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)Cc1ccccc1.O=C(O)C(F)(F)F
InChIKey: CUGYHXXNQYVEAS-MCWYGUGVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta opioid receptor (unknown origin) expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: Ki = 1347 nM (pChEMBL 5.869999885559082)
Descriptors: MW 599.73, ALogP 1.83, HBA 6, HBD 5, PSA 167.85, QED 0.19
Compound (SMILES): NC(=O)[C@H](CNC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)Cc1ccccc1.O=C(O)C(F)(F)F
InChIKey: CUGYHXXNQYVEAS-WAGSKXDASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta opioid receptor (unknown origin) expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 599.73, ALogP 1.83, HBA 6, HBD 5, PSA 167.85, QED 0.19
Compound (SMILES): NC(=O)C[C@@H]1Cc2ccccc2CN1C(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: RYVUUTUKLXLBBO-LSKIVBDYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta opioid receptor (unknown origin) expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 611.74, ALogP 2.2, HBA 6, HBD 4, PSA 159.06, QED 0.26