lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCCOc1cc2ccc(=O)oc2cc1O.Cl
InChIKey: OZRUGURYGHUUSE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate incubated 10 mins prior to substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 30530 nM (pChEMBL 4.510000228881836)
Descriptors: MW 291.35, ALogP 2.61, HBA 5, HBD 1, PSA 62.91, QED 0.63
Compound (SMILES): Cl.O=c1ccc2cc(OCCCN3CCCC3)c(O)cc2o1
InChIKey: XCUFPOSIEIBJTL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate incubated 10 mins prior to substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 289.33, ALogP 2.36, HBA 5, HBD 1, PSA 62.91, QED 0.68
Compound (SMILES): Cl.O=c1ccc2cc(OCCCN3CCCCC3)c(O)cc2o1
InChIKey: HFDMDIUGIWGJFZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate incubated 10 mins prior to substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 19090 nM (pChEMBL 4.71999979019165)
Descriptors: MW 303.36, ALogP 2.75, HBA 5, HBD 1, PSA 62.91, QED 0.68
Compound (SMILES): CC(C)NCCCOc1cc2ccc(=O)oc2cc1O.Cl
InChIKey: CQXPHWYHSPESAO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate incubated 10 mins prior to substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 26980 nM (pChEMBL 4.570000171661377)
Descriptors: MW 277.32, ALogP 2.27, HBA 5, HBD 2, PSA 71.7, QED 0.63
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccc(F)c(Cl)c5)C4=O)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: BKKCLSKIDFDDGH-FCDQGJHFSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 678.09, ALogP 6.41, HBA 9, HBD 2, PSA 122.33, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccccc5C(F)(F)F)C4=O)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: CISLJEAEHRURFH-BSYVCWPDSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 7.51 nM (pChEMBL 8.119999885559082)
Descriptors: MW 693.65, ALogP 6.64, HBA 9, HBD 2, PSA 122.33, QED 0.08
Compound (SMILES): COc1cc(N2C(=O)NC(=O)/C(=C\Nc3ccc(Oc4ccnc5cc(OCCCN6CCCC6)c(OC)cc45)c(F)c3)C2=O)c(OC)cc1Cl
InChIKey: CYVPZDFIJGYWLQ-BSYVCWPDSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 720.15, ALogP 6.29, HBA 11, HBD 2, PSA 140.79, QED 0.09
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccccc5)C4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: PQNPOENKAKBBNV-NJNXFGOHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 4.57 nM (pChEMBL 8.34000015258789)
Descriptors: MW 641.66, ALogP 4.85, HBA 10, HBD 2, PSA 131.56, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccc(C)cc5)C4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: BZKQEYSSBLBNPN-YYADALCUSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 655.68, ALogP 5.16, HBA 10, HBD 2, PSA 131.56, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5c(C)cccc5C)C4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: DTHZTZLQTJVRSH-YYADALCUSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 3.03 nM (pChEMBL 8.520000457763672)
Descriptors: MW 669.71, ALogP 5.47, HBA 10, HBD 2, PSA 131.56, QED 0.12
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccc(F)cc5)C4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: MGBODZZVDVCLNT-LKUDQCMESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 659.65, ALogP 4.99, HBA 10, HBD 2, PSA 131.56, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccc(F)cc5F)C4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: KUAVBUOQGKLJMS-FCDQGJHFSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 12.36 nM (pChEMBL 7.909999847412109)
Descriptors: MW 677.64, ALogP 5.13, HBA 10, HBD 2, PSA 131.56, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccc(F)c(Cl)c5)C4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: MNIXGYJFGPTMQH-FCDQGJHFSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 5.14 nM (pChEMBL 8.289999961853027)
Descriptors: MW 694.09, ALogP 5.65, HBA 10, HBD 2, PSA 131.56, QED 0.12
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccccc5C(F)(F)F)C4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: BLAVWSJTVZCXCK-BSYVCWPDSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 21.24 nM (pChEMBL 7.670000076293945)
Descriptors: MW 709.65, ALogP 5.87, HBA 10, HBD 2, PSA 131.56, QED 0.08
Compound (SMILES): COc1cc(N2C(=O)NC(=O)/C(=C\Nc3ccc(Oc4ccnc5cc(OCCCN6CCOCC6)c(OC)cc45)c(F)c3)C2=O)c(OC)cc1Cl
InChIKey: SMLPMMUWGCRTAL-BSYVCWPDSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 32.82 nM (pChEMBL 7.480000019073486)
Descriptors: MW 736.15, ALogP 5.53, HBA 12, HBD 2, PSA 150.02, QED 0.1
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccccc5)C4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: AUGIDNOCFWPPSR-XTCLZLMSSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 3.29 nM (pChEMBL 8.479999542236328)
Descriptors: MW 654.7, ALogP 4.77, HBA 10, HBD 2, PSA 125.57, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccc(C)cc5)C4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: MSQYLNJZSXKBIN-HPNDGRJYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 668.73, ALogP 5.08, HBA 10, HBD 2, PSA 125.57, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5c(C)cccc5C)C4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: CPRTYRWYPSLKDC-HPNDGRJYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 3.26 nM (pChEMBL 8.489999771118164)
Descriptors: MW 682.75, ALogP 5.39, HBA 10, HBD 2, PSA 125.57, QED 0.12
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccc(F)cc5)C4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: DCMNHPCOZSPBRA-YYADALCUSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 672.69, ALogP 4.91, HBA 10, HBD 2, PSA 125.57, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccc(F)cc5F)C4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: RHUAFKWPDLSXRB-HIXSDJFHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 8.35 nM (pChEMBL 8.079999923706055)
Descriptors: MW 690.68, ALogP 5.05, HBA 10, HBD 2, PSA 125.57, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccc(F)c(Cl)c5)C4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: QYRPPRMBXWRGIN-HIXSDJFHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 707.13, ALogP 5.56, HBA 10, HBD 2, PSA 125.57, QED 0.12
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccccc5C(F)(F)F)C4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: IYUADTZSDXXQPS-DARPEHSRSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 8.14 nM (pChEMBL 8.09000015258789)
Descriptors: MW 722.7, ALogP 5.79, HBA 10, HBD 2, PSA 125.57, QED 0.09
Compound (SMILES): COc1cc(N2C(=O)NC(=O)/C(=C\Nc3ccc(Oc4ccnc5cc(OCCCN6CCN(C)CC6)c(OC)cc45)c(F)c3)C2=O)c(OC)cc1Cl
InChIKey: XLHAOAUORLHVRO-DARPEHSRSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 24.72 nM (pChEMBL 7.610000133514404)
Descriptors: MW 749.2, ALogP 5.44, HBA 12, HBD 2, PSA 144.03, QED 0.1
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccc(F)cc5)C4=O)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: IUZJHWYFTLDGMA-YYADALCUSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 3.64 nM (pChEMBL 8.4399995803833)
Descriptors: MW 657.67, ALogP 6.15, HBA 9, HBD 2, PSA 122.33, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccc(F)cc5F)C4=O)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: SLOFKKVBBGHLSM-HIXSDJFHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 9.27 nM (pChEMBL 8.029999732971191)
Descriptors: MW 675.66, ALogP 6.29, HBA 9, HBD 2, PSA 122.33, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccc(F)c(Cl)c5)C4=O)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: OXQHEWOTAZXICR-HIXSDJFHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 692.12, ALogP 6.8, HBA 9, HBD 2, PSA 122.33, QED 0.1
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccccc5C(F)(F)F)C4=O)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: QBYLCYWOLDLWGF-DARPEHSRSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 18.54 nM (pChEMBL 7.730000019073486)
Descriptors: MW 707.68, ALogP 7.03, HBA 9, HBD 2, PSA 122.33, QED 0.07
Compound (SMILES): COc1cc(N2C(=O)NC(=O)/C(=C\Nc3ccc(Oc4ccnc5cc(OCCCN6CCCCC6)c(OC)cc45)c(F)c3)C2=O)c(OC)cc1Cl
InChIKey: JMZWCHGAXHNNJR-DARPEHSRSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 27.91 nM (pChEMBL 7.550000190734863)
Descriptors: MW 734.18, ALogP 6.68, HBA 11, HBD 2, PSA 140.79, QED 0.09
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccccc5)C4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: ZNTNQMVEAXDENP-HPNDGRJYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 3.84 nM (pChEMBL 8.420000076293945)
Descriptors: MW 653.71, ALogP 6.25, HBA 9, HBD 2, PSA 122.33, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccc(C)cc5)C4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: STKSFFDICKIQPP-XAYXJRQQSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 667.74, ALogP 6.56, HBA 9, HBD 2, PSA 122.33, QED 0.1
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5c(C)cccc5C)C4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: HARJPLSZHSEVBF-XAYXJRQQSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 681.76, ALogP 6.87, HBA 9, HBD 2, PSA 122.33, QED 0.1
Compound (SMILES): Cc1cccc(C)c1NC(C#N)c1ccccc1OCc1ccccc1
InChIKey: ZGPGXNPBRDMQRQ-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) expressed in H5 insect cells using C6-NBD-Cer as substrate after 1 hr
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 342.44, ALogP 5.56, HBA 3, HBD 1, PSA 45.05, QED 0.64
Compound (SMILES): N#CC(Nc1ccccc1[N+](=O)[O-])c1ccccc1OCc1ccccc1
InChIKey: KSGVZLNTRKBBKV-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) expressed in H5 insect cells using C6-NBD-Cer as substrate after 1 hr
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 359.39, ALogP 4.85, HBA 5, HBD 1, PSA 88.19, QED 0.48
Compound (SMILES): N#CC(Nc1cccnc1)c1ccccc1OCc1ccccc1
InChIKey: PHMLSWNWEYXISC-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) expressed in H5 insect cells using C6-NBD-Cer as substrate after 1 hr
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 315.38, ALogP 4.34, HBA 4, HBD 1, PSA 57.94, QED 0.73
Compound (SMILES): N#CC(NCc1ccco1)c1ccccc1OCc1ccccc1
InChIKey: HZMIHSDCFGOWTH-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) expressed in H5 insect cells using C6-NBD-Cer as substrate after 1 hr
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 318.38, ALogP 4.21, HBA 4, HBD 1, PSA 58.19, QED 0.71
Compound (SMILES): c1ccc2c(c1)c(OCC1CCCCC1)nn2CC1CCCCC1
InChIKey: AVHMZIMFLFDTIN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.48, ALogP 5.58, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): c1ccc(COc2nn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: LSHSFAITCUQCLP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 314.39, ALogP 4.66, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): COc1ccc(COc2nn(CCN(C(C)C)C(C)C)c3ccccc23)cc1
InChIKey: CTXLHWVBEFYFSI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Noncompetitive inhibition of BuChE (unknown origin) using butyrylthiocholine as substrate by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 381.52, ALogP 4.74, HBA 5, HBD 0, PSA 39.52, QED 0.54
Compound (SMILES): COc1ccc(COc2nn(Cc3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: GSTMDKTUYLEMNX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 4.68, HBA 5, HBD 0, PSA 45.51, QED 0.47
Compound (SMILES): CC(C)N(CCn1nc(OCc2cccc3ccccc23)c2ccccc21)C(C)C
InChIKey: VPCGQGULMIQIPB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Competitive inhibition of BuChE (unknown origin) using butyrylthiocholine as substrate by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 401.55, ALogP 5.89, HBA 4, HBD 0, PSA 30.29, QED 0.37
Compound (SMILES): c1ccc2c(COc3nn(CCN4CCCC4)c4ccccc34)cccc2c1
InChIKey: CPGYXRHSZAOFEZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Competitive inhibition of BuChE (unknown origin) using butyrylthiocholine as substrate by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 371.48, ALogP 4.86, HBA 4, HBD 0, PSA 30.29, QED 0.48
Compound (SMILES): c1ccc2c(COc3nn(CCN4CCCCC4)c4ccccc34)cccc2c1
InChIKey: JUBZXUXHZDJSBQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Competitive inhibition of BuChE (unknown origin) using butyrylthiocholine as substrate by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 385.51, ALogP 5.25, HBA 4, HBD 0, PSA 30.29, QED 0.45
Compound (SMILES): c1ccc2c(COc3nn(Cc4cccc5ccccc45)c4ccccc34)cccc2c1
InChIKey: OFOSJBGHHQNQQX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 6.97, HBA 3, HBD 0, PSA 27.05, QED 0.3
Compound (SMILES): c1ccc2cc(COc3nn(CCN4CCCCC4)c4ccccc34)ccc2c1
InChIKey: XGSMKAMHMWHCFH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Noncompetitive inhibition of BuChE (unknown origin) using butyrylthiocholine as substrate by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 385.51, ALogP 5.25, HBA 4, HBD 0, PSA 30.29, QED 0.45
Compound (SMILES): CCCCCOc1nn(CCCCC)c2ccc([N+](=O)[O-])cc12
InChIKey: BYEHLGQTZYKVFJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.41, ALogP 4.7, HBA 5, HBD 0, PSA 70.19, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCC1CCCCC1)nn2Cc1ccccc1
InChIKey: VLMJWSVJQMZYSE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 4.95, HBA 5, HBD 0, PSA 70.19, QED 0.46
Compound (SMILES): CCCCCn1nc(OCc2ccc(OC)cc2)c2cc([N+](=O)[O-])ccc21
InChIKey: FZCLGOSOJHUUST-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.42, ALogP 4.72, HBA 6, HBD 0, PSA 79.42, QED 0.31
Compound (SMILES): COc1ccc(COc2nn(CCN(C(C)C)C(C)C)c3ccc([N+](=O)[O-])cc23)cc1
InChIKey: CGOZSABHBLOFQK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.52, ALogP 4.65, HBA 7, HBD 0, PSA 82.66, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCc1cccc3ccccc13)nn2CCN1CCCC1
InChIKey: WIAPWRWFWPMXNO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Competitive inhibition of BuChE (unknown origin) using butyrylthiocholine as substrate by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 416.48, ALogP 4.77, HBA 6, HBD 0, PSA 73.43, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCc1cccc3ccccc13)nn2Cc1cccc2ccccc12
InChIKey: XXEKUHPLQBJSJY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.51, ALogP 6.88, HBA 5, HBD 0, PSA 70.19, QED 0.2
Compound (SMILES): CCCCCn1nc(OCc2ccc3ccccc3c2)c2cc([N+](=O)[O-])ccc21
InChIKey: NVAPCERQXKPLTK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 5.87, HBA 5, HBD 0, PSA 70.19, QED 0.21
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2CCN1CCCCC1
InChIKey: MSONOJVDYMPNLV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Mixed-type inhibition of BuChE (unknown origin) using butyrylthiocholine as substrate by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 430.51, ALogP 5.16, HBA 6, HBD 0, PSA 73.43, QED 0.3
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2CCN1CCOCC1
InChIKey: UPOOBDMZXYSRQK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 4.01, HBA 7, HBD 0, PSA 82.66, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2Cc1ccccc1
InChIKey: QTJUKEFFXJKADG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.45, ALogP 5.73, HBA 5, HBD 0, PSA 70.19, QED 0.27
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2Cc1ccc2ccccc2c1
InChIKey: JBWCNAHZWJPFEN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.51, ALogP 6.88, HBA 5, HBD 0, PSA 70.19, QED 0.2
Compound (SMILES): Nc1ccc2c(c1)c(OCc1ccccc1)nn2Cc1ccccc1
InChIKey: XBGJISBWJWTPLH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 4.25, HBA 4, HBD 1, PSA 53.07, QED 0.56
Compound (SMILES): Nc1ccc2c(c1)c(OCc1cccc3ccccc13)nn2CCN1CCCC1
InChIKey: INOMZYFNGDZFSD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Competitive inhibition of BuChE (unknown origin) using butyrylthiocholine as substrate by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 386.5, ALogP 4.45, HBA 5, HBD 1, PSA 56.31, QED 0.5
Compound (SMILES): Nc1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2CCN1CCCCC1
InChIKey: BOMFDVKNDSZEQA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Mixed-type inhibition of BuChE (unknown origin) using butyrylthiocholine as substrate by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 400.53, ALogP 4.84, HBA 5, HBD 1, PSA 56.31, QED 0.47
Compound (SMILES): Brc1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2CCN1CCCCC1
InChIKey: DCVSYKUPUXBFAS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Competitive inhibition of BuChE (unknown origin) using butyrylthiocholine as substrate by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 464.41, ALogP 6.02, HBA 4, HBD 0, PSA 30.29, QED 0.35
Compound (SMILES): O=P(O)(O)C(O)(Cc1ccc(Cl)cc1)P(=O)(O)O
InChIKey: MLRLLSRGLQXHLC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 GST-tagged integrase-His6-tagged LEDGF complex expressed in Escherichia coli BL21(DE3) using [32P]-labeled U5B/U5A DNA as substrate assessed as inhibition of 3'-processing reaction after 2 hrs by PAGE analysis in presence of Mn2+
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 316.57, ALogP 0.88, HBA 3, HBD 5, PSA 135.29, QED 0.52
Compound (SMILES): NC(Cc1ccc(Cl)c(Cl)c1)(P(=O)(O)O)P(=O)(O)O
InChIKey: RMSYQFMJHXZAPA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase N155H mutant expressed in Escherichia coli using [32P]-labeled U5B/U5A DNA as substrate assessed as inhibition of 3'-processing reaction after 2 hrs by PAGE analysis in presence of Mg2+
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 350.03, ALogP 1.5, HBA 3, HBD 5, PSA 141.08, QED 0.52
Compound (SMILES): O=P(O)(O)C(Cc1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: CBDIRNGRAGDRQA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 GST-tagged integrase-His6-tagged LEDGF complex expressed in Escherichia coli BL21(DE3) using [32P]-labeled U5B/U5A DNA as substrate assessed as inhibition of 3'-processing reaction after 2 hrs by PAGE analysis in presence of Mn2+
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 335.02, ALogP 2.22, HBA 2, HBD 4, PSA 115.06, QED 0.63
Compound (SMILES): O=P(O)(O)C(Cc1ccc(Cl)c(Cl)c1)(Cc1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: HHRAQYLQCIWYSQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled U5B-2/U5A DNA as substrate assessed as inhibition of strand transfer reaction after 2 hrs by PAGE analysis in presence of Mn2+
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 494.03, ALogP 5.14, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCOCc1ccccc1
InChIKey: FNZKARJUSMDEAM-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR-8 expressed in HEK293 cells after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 432.52, ALogP 4.51, HBA 7, HBD 1, PSA 92.26, QED 0.31
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCOC
InChIKey: YITQGEQLNZOFFK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR-7 expressed in HEK293 cells after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 356.43, ALogP 2.94, HBA 7, HBD 1, PSA 92.26, QED 0.65
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(N)c1nc(C)n(CC(C)(C)O)c12
InChIKey: WMYKXORUYKRBKG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR-7 expressed in HEK293 cells after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 49200 nM (pChEMBL 4.309999942779541)
Descriptors: MW 328.37, ALogP 2.03, HBA 7, HBD 2, PSA 103.26, QED 0.71
Compound (SMILES): CCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CC(C)(C)O
InChIKey: PHDXQAYAXMWXSQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR-7 expressed in HEK293 cells after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 342.4, ALogP 2.29, HBA 7, HBD 2, PSA 103.26, QED 0.71
Compound (SMILES): CCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CC(C)(C)O
InChIKey: FRWUCWDOQKZMOO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR-7 expressed in HEK293 cells after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 356.43, ALogP 2.68, HBA 7, HBD 2, PSA 103.26, QED 0.68
Compound (SMILES): CCCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CC(C)(C)O
InChIKey: GLQTVAWDQNPURO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR-8 expressed in HEK293 cells after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 384.48, ALogP 3.46, HBA 7, HBD 2, PSA 103.26, QED 0.48
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(N)c1nc(Cc3ccccc3)n(CC(C)(C)O)c12
InChIKey: MUDHOUVLKLZSNR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR-7 expressed in HEK293 cells after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 404.47, ALogP 3.32, HBA 7, HBD 2, PSA 103.26, QED 0.49
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CC(C)O
InChIKey: MUXBNOKWIARUJW-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR-8 expressed in HEK293 cells after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 356.43, ALogP 2.68, HBA 7, HBD 2, PSA 103.26, QED 0.66
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1C[C@H](C)O
InChIKey: MUXBNOKWIARUJW-NSHDSACASA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR-8 expressed in HEK293 cells after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 356.43, ALogP 2.68, HBA 7, HBD 2, PSA 103.26, QED 0.66
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1C[C@@H](C)O
InChIKey: MUXBNOKWIARUJW-LLVKDONJSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR-8 expressed in HEK293 cells after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 356.43, ALogP 2.68, HBA 7, HBD 2, PSA 103.26, QED 0.66
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCO
InChIKey: STKCEXWJBRFRKU-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR-8 expressed in HEK293 cells after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 342.4, ALogP 2.29, HBA 7, HBD 2, PSA 103.26, QED 0.67
Compound (SMILES): Cl.N#Cc1c(NC(=O)c2cc(OCCNC(=N)N)ccc2Cl)sc2c1CCN(Cc1ccccc1)C2
InChIKey: NLZZARCLWUWUBY-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9ZHC3
Assay: Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 509.04, ALogP 3.95, HBA 6, HBD 4, PSA 127.26, QED 0.21
Compound (SMILES): COc1ccc(CN2CCc3c(sc(NC(=O)c4cc(OCCNC(=N)N)ccc4Cl)c3C#N)C2)cc1.Cl
InChIKey: MKXFJNHYDZAGQU-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9ZHC3
Assay: Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 539.06, ALogP 3.95, HBA 7, HBD 4, PSA 136.49, QED 0.18
Compound (SMILES): COC(=O)c1ccc(CN2CCc3c(sc(NC(=O)c4cc(OCCNC(=N)N)ccc4Cl)c3C#N)C2)cc1.Cl
InChIKey: CVRXLWHEBNMPRC-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9ZHC3
Assay: Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 567.07, ALogP 3.73, HBA 8, HBD 4, PSA 153.56, QED 0.13
Compound (SMILES): Cl.N#Cc1ccc(CN2CCc3c(sc(NC(=O)c4cc(OCCNC(=N)N)ccc4Cl)c3C#N)C2)cc1
InChIKey: ADXONJKVVCIACG-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9ZHC3
Assay: Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 534.05, ALogP 3.82, HBA 7, HBD 4, PSA 151.05, QED 0.2
Compound (SMILES): Cl.N#Cc1c(NC(=O)c2cc(OCCNC(=N)N)ccc2Cl)sc2c1CCN(Cc1ccc(O)cc1)C2
InChIKey: URAYGFSORCXCAC-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9ZHC3
Assay: Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 525.03, ALogP 3.65, HBA 7, HBD 5, PSA 147.49, QED 0.17
Compound (SMILES): Fc1cc(C(F)(F)F)cc([C@](Cc2ccccc2)(Nc2nc3c(s2)CCCC3)c2ccc(Cl)cn2)c1
InChIKey: PQVJKJVNAQMFDJ-SANMLTNESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]-CE/HDL by scintillation proximity assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 532.01, ALogP 7.83, HBA 4, HBD 1, PSA 37.81, QED 0.26
Compound (SMILES): Fc1cc(C(F)(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3c(s2)CCC3)c2ccc(Cl)cn2)c1
InChIKey: JAZYOEMGSRNDNO-RUZDIDTESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma using [3H]-CE/HDL after 10 mins
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 517.98, ALogP 7.44, HBA 4, HBD 1, PSA 37.81, QED 0.27
Compound (SMILES): Cc1nc(N[C@@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)sc1C
InChIKey: ZRVUPIGBFQSZNY-DEOSSOPVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]-CE/HDL by scintillation proximity assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 505.97, ALogP 7.56, HBA 4, HBD 1, PSA 37.81, QED 0.27
Compound (SMILES): Cc1nc(N[C@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)sc1C
InChIKey: ZRVUPIGBFQSZNY-XMMPIXPASA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma using [3H]-CE/HDL after 10 mins
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 505.97, ALogP 7.56, HBA 4, HBD 1, PSA 37.81, QED 0.27
Compound (SMILES): COC(=O)c1sc(NC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)nc1C
InChIKey: RZFJBFZSIQACPG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]-CE/HDL by scintillation proximity assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 549.98, ALogP 7.04, HBA 6, HBD 1, PSA 64.11, QED 0.2
Compound (SMILES): Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc(C(F)(F)F)c(Br)s2)c2ccc(Cl)cn2)c1
InChIKey: XZBZVJIKMDSBLN-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]-CE/HDL by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 624.81, ALogP 8.73, HBA 4, HBD 1, PSA 37.81, QED 0.22
Compound (SMILES): Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc3c(s2)CCCC3)c2ccc(Cl)cn2)c1
InChIKey: PQVJKJVNAQMFDJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma using [3H]-CE/HDL after 10 mins
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 532.01, ALogP 7.83, HBA 4, HBD 1, PSA 37.81, QED 0.26
Compound (SMILES): Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc(C(F)(F)F)cs2)c2ccc(Cl)cn2)c1
InChIKey: LYLYQFXYNBVUNJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]-CE/HDL by scintillation proximity assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 545.91, ALogP 7.97, HBA 4, HBD 1, PSA 37.81, QED 0.25
Compound (SMILES): CC(C)(C)c1csc(NC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)n1
InChIKey: CMRDGCIXUCKBAD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]-CE/HDL by scintillation proximity assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 534.02, ALogP 8.25, HBA 4, HBD 1, PSA 37.81, QED 0.25
Compound (SMILES): CCc1csc(NC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)n1
InChIKey: XJAHZXIFPPNNPV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]-CE/HDL by scintillation proximity assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 505.97, ALogP 7.51, HBA 4, HBD 1, PSA 37.81, QED 0.26
Compound (SMILES): Cc1cnc(NC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)s1
InChIKey: DBNFNSIOFOESOT-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]-CE/HDL by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 491.94, ALogP 7.26, HBA 4, HBD 1, PSA 37.81, QED 0.29
Compound (SMILES): Cn1nnc(NC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)n1
InChIKey: AVUNOUZYECYSGU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]-CE/HDL by scintillation proximity assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 476.87, ALogP 5.01, HBA 6, HBD 1, PSA 68.52, QED 0.4
Compound (SMILES): Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc3ccccc3s2)c2ccc(Cl)cn2)c1
InChIKey: YHFVLXHBRRAOAD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma using [3H]-CE/HDL after 10 mins
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 527.97, ALogP 8.1, HBA 4, HBD 1, PSA 37.81, QED 0.23
Compound (SMILES): Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc3ccccc3o2)c2ccc(Cl)cn2)c1
InChIKey: QPVKVNVEJJVJMG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]-CE/HDL by scintillation proximity assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 511.91, ALogP 7.63, HBA 4, HBD 1, PSA 50.95, QED 0.24
Compound (SMILES): Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc3ccccc3[nH]2)c2ccc(Cl)cn2)c1
InChIKey: VINIGNOYIVRCAW-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma using [3H]-CE/HDL after 10 mins
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 510.92, ALogP 7.37, HBA 3, HBD 2, PSA 53.6, QED 0.23
Compound (SMILES): Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nnc(-c3ccccc3)[nH]2)c2ccc(Cl)cn2)c1
InChIKey: WTHJRWWVMQRDHW-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]-CE/HDL by scintillation proximity assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 537.95, ALogP 7.28, HBA 4, HBD 2, PSA 66.49, QED 0.21
Compound (SMILES): Cc1nc(NC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)sc1C
InChIKey: ZRVUPIGBFQSZNY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma using [3H]-CE/HDL after 10 mins
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 505.97, ALogP 7.56, HBA 4, HBD 1, PSA 37.81, QED 0.27
Compound (SMILES): Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2ncc(-c3ccccc3)o2)c2ccc(Cl)cn2)c1
InChIKey: RJINQVSXROWLNW-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]-CE/HDL by scintillation proximity assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 537.94, ALogP 8.15, HBA 4, HBD 1, PSA 50.95, QED 0.21
Compound (SMILES): O=C(NC1CCCCCC1)c1cc(-c2ccc(F)cc2)cn(Cc2ccc(F)cc2)c1=O
InChIKey: UMWCYYGKAVPORS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 436.5, ALogP 5.29, HBA 3, HBD 1, PSA 51.1, QED 0.55
Compound (SMILES): O=C(NC1CCCCCC1)c1cc(-c2ccc(F)cc2)cn(CCN2CCOCC2)c1=O
InChIKey: QLYLQZDQDIQXQW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 2734 nM (pChEMBL 5.559999942779541)
Descriptors: MW 441.55, ALogP 3.44, HBA 5, HBD 1, PSA 63.57, QED 0.7
Compound (SMILES): O=C(NC1CCCCCC1)c1cc(/C=C/c2ccccc2)cn(Cc2ccc(F)cc2)c1=O
InChIKey: UQOABWCUOKYECD-OUKQBFOZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 444.55, ALogP 5.66, HBA 3, HBD 1, PSA 51.1, QED 0.5
Compound (SMILES): CCOC(=O)/C=C/c1cc(C(=O)NC2CCCCCC2)c(=O)n(Cc2ccc(F)cc2)c1
InChIKey: OKJLMFTYQUGUGK-SDNWHVSQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 440.52, ALogP 4.06, HBA 5, HBD 1, PSA 77.4, QED 0.4
Compound (SMILES): O=C(NC1CCCCCC1)c1cccnc1OCc1ccccc1
InChIKey: IGNJHYULLHKBKW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 324.42, ALogP 4.11, HBA 3, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): CC1CCC(NC(=O)c2cccnc2OCc2ccc(F)cc2)CC1
InChIKey: VEDDWTIIBHBHQV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 342.41, ALogP 4.11, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): CC1CCC(NC(=O)c2cccnc2OCc2ccccc2)CC1
InChIKey: MYMKPJRXDMBFHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 3093 nM (pChEMBL 5.510000228881836)
Descriptors: MW 324.42, ALogP 3.97, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): CCCCOc1ncc(Br)cc1C(=O)NC1CCCCCC1
InChIKey: ZYUDBNLXUGFGEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.3, ALogP 4.48, HBA 3, HBD 1, PSA 51.22, QED 0.59
Compound (SMILES): O=C(NC1CCCCCC1)c1cccn(Cc2ccccc2)c1=O
InChIKey: GMCGZUKFSQESFG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 324.42, ALogP 3.35, HBA 3, HBD 1, PSA 51.1, QED 0.88
Compound (SMILES): O=C(NC1CCCCCC1)c1cccn(Cc2ccc(Cl)cc2)c1=O
InChIKey: MKEVILUGWLNIKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 358.87, ALogP 4, HBA 3, HBD 1, PSA 51.1, QED 0.84
Compound (SMILES): O=C(NC1CCCCCC1)c1cccn(Cc2ccc(I)cc2)c1=O
InChIKey: SAXUWUSQYUVTQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 450.32, ALogP 3.95, HBA 3, HBD 1, PSA 51.1, QED 0.57
Compound (SMILES): O=C(CC1SC(c2ccccc2)N(C2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: FQYNEAHSOAQDHJ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 490.63, ALogP 4.22, HBA 4, HBD 1, PSA 72.96, QED 0.68
Compound (SMILES): O=C(CC1SC(c2ccccc2)N(CC2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: CKBMBHWCOZKZCQ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 504.66, ALogP 4.47, HBA 4, HBD 1, PSA 72.96, QED 0.63
Compound (SMILES): CCCCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1
InChIKey: SJZIMCXAFBELLY-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 506.67, ALogP 4.86, HBA 4, HBD 1, PSA 72.96, QED 0.58