lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(Cl)cn1
InChIKey: RJXHHVXIVAHBHS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 636.09, ALogP 4.62, HBA 12, HBD 1, PSA 160.43, QED 0.17
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(Br)cn1
InChIKey: DEOGRJUDPLWPSR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 680.54, ALogP 4.73, HBA 12, HBD 1, PSA 160.43, QED 0.16
Compound (SMILES): COc1cnc(OCCOc2nc(-c3ncccn3)nc(NS(=O)(=O)CCc3ccccc3)c2Oc2ccccc2OC)nc1
InChIKey: DAZOXLCENQFWSQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 631.67, ALogP 3.98, HBA 13, HBD 1, PSA 169.66, QED 0.16
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(SC)cn1
InChIKey: JOBIZVVLDQEHKD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 647.74, ALogP 4.69, HBA 13, HBD 1, PSA 160.43, QED 0.12
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(C(F)(F)F)cn1
InChIKey: BTPMMVWQHRCMQR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 669.64, ALogP 4.99, HBA 12, HBD 1, PSA 160.43, QED 0.16
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(C2CC2)cn1
InChIKey: CFOMGVYXSNFELK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 641.71, ALogP 4.84, HBA 12, HBD 1, PSA 160.43, QED 0.16
Compound (SMILES): COc1cc(OC)nc(OCCOc2nc(-c3ncccn3)nc(NS(=O)(=O)CCc3ccccc3)c2Oc2ccccc2OC)n1
InChIKey: RUZZWMQTBLUKQJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 4775 nM (pChEMBL 5.320000171661377)
Descriptors: MW 661.7, ALogP 3.98, HBA 14, HBD 1, PSA 178.89, QED 0.15
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCOc1ncc(Br)cn1
InChIKey: UTSKZBKTKROJBZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 708.6, ALogP 5.84, HBA 12, HBD 1, PSA 160.43, QED 0.15
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(Br)cn1
InChIKey: VAXUKYCSAUELNZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 652.49, ALogP 4.55, HBA 12, HBD 1, PSA 160.43, QED 0.19
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)Cc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(Br)cn1
InChIKey: CUPYKYWQFHCUJZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 666.51, ALogP 4.69, HBA 12, HBD 1, PSA 160.43, QED 0.17
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)CCCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(Br)cn1
InChIKey: MHNJEAOUFUNYKE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 694.57, ALogP 5.12, HBA 12, HBD 1, PSA 160.43, QED 0.14
Compound (SMILES): COc1ccccc1Oc1c(NS(C)(=O)=O)nc(-c2ncccn2)nc1OCCOc1ncc(Br)cn1
InChIKey: OOHIDBZEWZXHNX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 590.42, ALogP 3.12, HBA 12, HBD 1, PSA 160.43, QED 0.25
Compound (SMILES): CCS(=O)(=O)Nc1nc(-c2ncccn2)nc(OCCOc2ncc(Br)cn2)c1Oc1ccccc1OC
InChIKey: CMPCSJBKUBWQGQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 604.44, ALogP 3.51, HBA 12, HBD 1, PSA 160.43, QED 0.23
Compound (SMILES): CCCS(=O)(=O)Nc1nc(-c2ncccn2)nc(OCCOc2ncc(Br)cn2)c1Oc1ccccc1OC
InChIKey: QLOACGMSZNOMDZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 618.47, ALogP 3.9, HBA 12, HBD 1, PSA 160.43, QED 0.22
Compound (SMILES): CCCCS(=O)(=O)Nc1nc(-c2ncccn2)nc(OCCOc2ncc(Br)cn2)c1Oc1ccccc1OC
InChIKey: YPXSZXRASAVIKK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 632.5, ALogP 4.29, HBA 12, HBD 1, PSA 160.43, QED 0.2
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(Br)cn1
InChIKey: MNRPBSOBVCAVNX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 681.53, ALogP 4.19, HBA 12, HBD 2, PSA 172.46, QED 0.16
Compound (SMILES): CNS(=O)(=O)Nc1nc(-c2ncccn2)nc(OCCOc2ncc(Br)cn2)c1Oc1ccccc1OC
InChIKey: MOXPGMJEOXCNPF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 605.43, ALogP 2.62, HBA 12, HBD 2, PSA 172.46, QED 0.23
Compound (SMILES): CCNS(=O)(=O)Nc1nc(-c2ncccn2)nc(OCCOc2ncc(Br)cn2)c1Oc1ccccc1OC
InChIKey: MIPNODJPKTVQHX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 619.46, ALogP 3.01, HBA 12, HBD 2, PSA 172.46, QED 0.21
Compound (SMILES): CCCNS(=O)(=O)Nc1nc(-c2ncccn2)nc(OCCOc2ncc(Br)cn2)c1Oc1ccccc1OC
InChIKey: VUAQGALNRBYHNG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 633.49, ALogP 3.4, HBA 12, HBD 2, PSA 172.46, QED 0.19
Compound (SMILES): CCCCNS(=O)(=O)Nc1nc(-c2ncccn2)nc(OCCOc2ncc(Br)cn2)c1Oc1ccccc1OC
InChIKey: ARFNEXZBRRNUKE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 647.51, ALogP 3.79, HBA 12, HBD 2, PSA 172.46, QED 0.18
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)N(C)Cc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(Br)cn1
InChIKey: UGJAKYVVBJWFEZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 695.56, ALogP 4.53, HBA 12, HBD 1, PSA 163.67, QED 0.16
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)N2CCOCC2)nc(-c2ncccn2)nc1OCCOc1ncc(Br)cn1
InChIKey: BCPQODVHPDJJAT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 661.49, ALogP 2.73, HBA 13, HBD 1, PSA 172.9, QED 0.22
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(-c2cnccn2)nc1OCCOc1ncc(Br)cn1
InChIKey: QYVHDIUYFHTCJX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 681.53, ALogP 4.19, HBA 12, HBD 2, PSA 172.46, QED 0.16
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(-c2ccncc2)nc1OCCOc1ncc(Br)cn1
InChIKey: KSWCYNIYGNMXLW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 680.54, ALogP 4.8, HBA 11, HBD 2, PSA 159.57, QED 0.16
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(N2CCOCC2)nc1OCCOc1ncc(Br)cn1
InChIKey: SENIALTXHXJCNY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 688.56, ALogP 3.57, HBA 12, HBD 2, PSA 159.15, QED 0.19
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(C2CC2)nc1OCCOc1ncc(Br)cn1
InChIKey: FFMVLDUPAMRSND-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 643.52, ALogP 4.61, HBA 10, HBD 2, PSA 146.68, QED 0.19
Compound (SMILES): COc1nc(NS(=O)(=O)NCc2ccccc2)c(Oc2ccccc2OC)c(OCCOc2ncc(Br)cn2)n1
InChIKey: UDSNDBJKDSPRDS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 633.48, ALogP 3.74, HBA 11, HBD 2, PSA 155.91, QED 0.2
Compound (SMILES): COCCOc1nc(NS(=O)(=O)NCc2ccccc2)c(Oc2ccccc2OC)c(OCCOc2ncc(Br)cn2)n1
InChIKey: VIVHYWNEMYNSTR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 677.53, ALogP 3.76, HBA 12, HBD 2, PSA 165.14, QED 0.16
Compound (SMILES): Cc1cc2oc3ncc(OCc4ccccc4)c(-c4ccccc4)c3c2cc1O
InChIKey: CJWAJDFFNKNLST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-fused CDK5/P25 expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.43, ALogP 6.24, HBA 4, HBD 1, PSA 55.49, QED 0.4
Compound (SMILES): Oc1cc2c(oc3ncc(OCc4ccccc4)c(-c4ccccc4)c32)c2ccccc12
InChIKey: UAEAEQPMGPMIFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-fused CDK5/P25 expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 417.46, ALogP 7.09, HBA 4, HBD 1, PSA 55.49, QED 0.33
Compound (SMILES): COc1ccc2oc3ncc(OCc4ccccc4)c(-c4ccccc4)c3c2c1
InChIKey: DXUVNKBICOWQOQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GST-fused GSK-3beta expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 381.43, ALogP 6.24, HBA 4, HBD 0, PSA 44.49, QED 0.36
Compound (SMILES): O[C@H]1CCN2Cc3ccccc3N=C12
InChIKey: YIICVSCAKJMMDJ-JTQLQIEISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BChE by Ellman's method
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 188.23, ALogP 1.3, HBA 3, HBD 1, PSA 35.83, QED 0.67
Compound (SMILES): Cl.O.c1ccc2c(c1)CN1CCCC1=N2
InChIKey: FKJPOYVNZMUHHI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 11810 nM (pChEMBL 4.929999828338623)
Descriptors: MW 172.23, ALogP 2.33, HBA 2, HBD 0, PSA 15.6, QED 0.59
Compound (SMILES): CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13
InChIKey: CMKFQVZJOWHHDV-NQZBTDCJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BChE by Ellman's method
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 336.44, ALogP 3.18, HBA 3, HBD 1, PSA 45.33, QED 0.68
Compound (SMILES): COc1cc2c3cc1Oc1c(OO)c(OC)cc4c1[C@H](Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]3N(C)CC2)N(C)CC4.O=S(=O)(O)O
InChIKey: PVBVCFCKQXBCAB-CNORLSDQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BChE by Ellman's method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 610.71, ALogP 6.7, HBA 9, HBD 2, PSA 93.09, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.O.[Cl-]
InChIKey: PIQNSCSNSSZUIT-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 352.41, ALogP 3.38, HBA 4, HBD 0, PSA 40.8, QED 0.68
Compound (SMILES): O=C(C[n+]1cccc(C(=O)N/N=C/c2ccc(Br)cc2)c1)c1ccccc1
InChIKey: JADPQVCFSSUQGH-YDZHTSKRSA-O
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.29, ALogP 3.38, HBA 3, HBD 1, PSA 62.41, QED 0.29
Compound (SMILES): O=C([C@H](Cc1ccc(Br)cc1)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1)N1CCC(O)CC1
InChIKey: PVRCCDCVZYOJAG-NRFANRHFSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 540.29, ALogP 4.5, HBA 3, HBD 2, PSA 69.64, QED 0.57
Compound (SMILES): NC1CCN(C(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: VNJOULOPKZCEMY-NRFANRHFSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 539.3, ALogP 4.46, HBA 3, HBD 2, PSA 75.43, QED 0.57
Compound (SMILES): NC1CCCC(NC(=O)[C@H](Cc2ccc(Cl)cc2Cl)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)C1
InChIKey: JWJDSNJWYOUETR-IRZJEQJZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 543.32, ALogP 5.45, HBA 3, HBD 3, PSA 84.22, QED 0.43
Compound (SMILES): NC1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1
InChIKey: FTCUCNANDOCSHQ-PRCIMEDXSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A549 cells assessed as decrease in GM1 synthesis after 72 hrs by Fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 555.33, ALogP 5.54, HBA 3, HBD 2, PSA 75.43, QED 0.49
Compound (SMILES): NC1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1
InChIKey: IPXCMYKDOHLHDR-CRHVVPOVSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A549 cells assessed as decrease in GM1 synthesis after 72 hrs by Fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 565.34, ALogP 5, HBA 3, HBD 2, PSA 75.43, QED 0.52
Compound (SMILES): NC1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: SXVPPLOMCQSJMY-CRHVVPOVSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A549 cells assessed as decrease in GM1 synthesis after 72 hrs by Fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 570.44, ALogP 5.13, HBA 4, HBD 2, PSA 84.66, QED 0.48
Compound (SMILES): NC1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: TUDINUHHPSENND-VYTWWXLVSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A549 cells assessed as decrease in GM1 synthesis after 72 hrs by Fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 580.45, ALogP 4.59, HBA 4, HBD 2, PSA 84.66, QED 0.5
Compound (SMILES): CN1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: WFRXEZYSVYRRFE-QHCPKHFHSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A549 cells assessed as decrease in GM1 synthesis after 72 hrs by Fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 499.44, ALogP 4.01, HBA 3, HBD 2, PSA 68.44, QED 0.54
Compound (SMILES): CN1CCN(C(=O)[C@H](COCc2ccccc2)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: NEXRPVDFTJNSMM-QFIPXVFZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A549 cells assessed as decrease in GM1 synthesis after 72 hrs by Fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 490.43, ALogP 3.5, HBA 4, HBD 1, PSA 61.88, QED 0.62
Compound (SMILES): CN1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: UNDSHGMDHIMJOM-NRFANRHFSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 460.41, ALogP 3.53, HBA 3, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): CN1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2Cl)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: TYAVMDLBFYORIC-NRFANRHFSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A549 cells assessed as decrease in GM1 synthesis after 72 hrs by Fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 529.3, ALogP 4.83, HBA 3, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): CN1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: RWTBFMYLCXHAKG-NRFANRHFSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A549 cells assessed as decrease in GM1 synthesis after 72 hrs by Fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 494.85, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): CN1CCN(C(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: YNGDZADJXARDMA-NRFANRHFSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A549 cells assessed as decrease in GM1 synthesis after 72 hrs by Fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 539.3, ALogP 4.29, HBA 3, HBD 1, PSA 52.65, QED 0.6
Compound (SMILES): O=C([C@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1)N1CCNCC1
InChIKey: RIJSQWHSYPOPOZ-FQEVSTJZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 515.27, ALogP 4.49, HBA 3, HBD 2, PSA 61.44, QED 0.6
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H](Cc2ccc(Cl)cc2Cl)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CCN1
InChIKey: KOEVIKUFICKWKV-SZNDQCEHSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 529.29, ALogP 4.88, HBA 3, HBD 2, PSA 61.44, QED 0.56
Compound (SMILES): C[C@H]1CN(C(=O)[C@H](Cc2ccc(Cl)cc2Cl)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CCN1
InChIKey: KOEVIKUFICKWKV-QKKBWIMNSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 529.29, ALogP 4.88, HBA 3, HBD 2, PSA 61.44, QED 0.56
Compound (SMILES): CN(C)CCN(C)C(=O)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1
InChIKey: WXGCKASPTGCGFN-NRFANRHFSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A549 cells assessed as decrease in GM1 synthesis after 72 hrs by Fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 531.31, ALogP 5.08, HBA 3, HBD 1, PSA 52.65, QED 0.49
Compound (SMILES): CN(C)CCN(C)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1
InChIKey: BAEIXDSVHABCNB-NRFANRHFSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A549 cells assessed as decrease in GM1 synthesis after 72 hrs by Fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 541.32, ALogP 4.54, HBA 3, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: ZUOIFMDWWWFLMP-ITFWNDTMSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 5.2 by Lineweaver-Burk plot assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 305.42, ALogP -0.49, HBA 6, HBD 6, PSA 113.18, QED 0.32
Compound (SMILES): CCCCCCCCCN[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: ZUOIFMDWWWFLMP-USDFZVHKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 5.2 by Lineweaver-Burk plot assay
Measurement: IC50 = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 305.42, ALogP -0.49, HBA 6, HBD 6, PSA 113.18, QED 0.32
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: DSLRRJIAXNZCSG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase RNA-dependent DNA polymerase activity using poly(rA)/oligo(dT)10:1 and [3H]-dTTP substrate
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 453.95, ALogP 4.6, HBA 4, HBD 2, PSA 91.92, QED 0.46
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3cccnc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: XFTCXYNSTYIUTL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase RNA-dependent DNA polymerase activity using poly(rA)/oligo(dT)10:1 and [3H]-dTTP substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 467.98, ALogP 4.64, HBA 4, HBD 2, PSA 91.92, QED 0.43
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)Nc3cccc(C#N)c3)[nH]c3ccc(Cl)cc23)c1
InChIKey: OZSNELDBNBGSAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant RNA-dependent DNA polymerase activity using poly(rA)/oligo(dT)10:1 and [3H]-dTTP substrate
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 463.95, ALogP 5.39, HBA 4, HBD 2, PSA 102.82, QED 0.42
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc(C#N)cc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: JUVOVWZCQHREFI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant RNA-dependent DNA polymerase activity using poly(rA)/oligo(dT)10:1 and [3H]-dTTP substrate
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 477.97, ALogP 5.07, HBA 4, HBD 2, PSA 102.82, QED 0.42
Compound (SMILES): O=c1ccn(CCCCc2cnnn2CCc2cccc(OCC3CC3)c2)c(=O)[nH]1
InChIKey: DAEJBNOQVMAMEV-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 409.49, ALogP 2.18, HBA 7, HBD 1, PSA 94.8, QED 0.49
Compound (SMILES): CC[C@@H](Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIKey: IFBUOQDMVVSERY-IBGZPJMESA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 437.54, ALogP 3.13, HBA 7, HBD 1, PSA 94.8, QED 0.44
Compound (SMILES): CC[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIKey: AJBAZWSWGWVORO-XMMPIXPASA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 471.53, ALogP 2.38, HBA 8, HBD 2, PSA 115.03, QED 0.39
Compound (SMILES): O=c1ccn(CCCc2cnnn2CC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: CLUFWYVEHITWNZ-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 401.47, ALogP 2.59, HBA 6, HBD 1, PSA 85.57, QED 0.49
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc(F)cc1
InChIKey: OPLCYWPYFIJWRN-MUFAAYGBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in Kunming mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 640.72, ALogP 2.5, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc(Cl)cc1
InChIKey: RGYGFWCKRIHANQ-MUFAAYGBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in Kunming mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 657.17, ALogP 3.01, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1cccc(Cl)c1
InChIKey: VLUBSZRNSOYUGD-MUFAAYGBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in Kunming mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 69.4 nM (pChEMBL 7.159999847412109)
Descriptors: MW 657.17, ALogP 3.01, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1Cl
InChIKey: DHCJRZRLORZUHS-MUFAAYGBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in Kunming mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 657.17, ALogP 3.01, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc(OC)cc1
InChIKey: WPWLYNPGSJQWTG-BNAYGLTLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in Kunming mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 652.75, ALogP 2.37, HBA 7, HBD 6, PSA 192.87, QED 0.12
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc2c(c1)OCO2
InChIKey: LFOULBUVHVTXRQ-FHGVHELMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in Kunming mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 666.74, ALogP 2.09, HBA 8, HBD 6, PSA 202.1, QED 0.12
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: PSYCNOCTJXDXOM-KEQINOFFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in Kunming mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 612.69, ALogP 1.95, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccoc1
InChIKey: AIMNNAYOYMPJBT-RDPOUHODSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in Kunming mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 612.69, ALogP 1.95, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1cccc2ccccc12
InChIKey: SLZHOAGZSUACQP-HPSGNIKNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in Kunming mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 672.79, ALogP 3.51, HBA 6, HBD 6, PSA 183.64, QED 0.11
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc2ccccc2c1
InChIKey: FNQKCFAVVVIHTR-HPSGNIKNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in Kunming mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 672.79, ALogP 3.51, HBA 6, HBD 6, PSA 183.64, QED 0.11
Compound (SMILES): C=C(C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
InChIKey: ROQAGVQWRNDSGI-XFTNXAEASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in Kunming mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 583.69, ALogP 1.88, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
InChIKey: GOKRYXUMRXWEKJ-MUFAAYGBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in Kunming mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 7.53 nM (pChEMBL 8.119999885559082)
Descriptors: MW 622.73, ALogP 2.36, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)C(=C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1)c1ccccc1
InChIKey: ZKOITTBBWXMGMR-VZNYXHRGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in Kunming mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 595.7, ALogP 2.57, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: BZCALJIHZVNMGJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in Flp-InTM T-RexTM HEK293 cells assessed as stimulation of calcium mobilization
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 524.64, ALogP 5.31, HBA 6, HBD 1, PSA 99.13, QED 0.34
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)ccc1-c1cccc(CNc2ccc(CCC(=O)O)cc2)c1
InChIKey: IGHJVOCIZJDBTG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in Flp-InTM T-RexTM HEK293 cells assessed as stimulation of calcium mobilization in presence of 0.05% BSA
Measurement: EC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 481.61, ALogP 5.1, HBA 5, HBD 2, PSA 92.7, QED 0.35
Compound (SMILES): CC(C)[C@@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: LGGAKUPXXCXLLZ-ILGMOKPNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 406.53, ALogP 4.29, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): CC(C)[C@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: LGGAKUPXXCXLLZ-XVPJOVGPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 406.53, ALogP 4.29, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): CC(C)C[C@@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: CYYSZAZPIWBLCE-JPGHVHQMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 9.24 nM (pChEMBL 8.029999732971191)
Descriptors: MW 420.55, ALogP 4.68, HBA 4, HBD 1, PSA 60.33, QED 0.78
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn2c3c(cccc3c1=O)OC[C@H]2Cc1ccccc1
InChIKey: XKPYPFGENRUJRY-KNMWRUGTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 3.72 nM (pChEMBL 8.430000305175781)
Descriptors: MW 454.57, ALogP 4.88, HBA 4, HBD 1, PSA 60.33, QED 0.61
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)NC4C5CC6CC(C5)CC4C6)cn1c23
InChIKey: AUEMKSKNGASOAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 392.5, ALogP 3.9, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)NC(C)CCC(C)C)cn1c23
InChIKey: PSXQVRBHHWMMEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 356.47, ALogP 3.9, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)Nc4ccncc4)cn1c23
InChIKey: HDFXOLVNCFTDRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 335.36, ALogP 2.99, HBA 5, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)Nc4nccs4)cn1c23
InChIKey: LFFCTZXNHKBFFY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 341.39, ALogP 3.05, HBA 6, HBD 1, PSA 73.22, QED 0.79
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)N(C(C)C)C(C)C)cn1c23
InChIKey: NWQXSGCFNCWPHK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 342.44, ALogP 3.6, HBA 4, HBD 0, PSA 51.54, QED 0.85
Compound (SMILES): CCCC1COc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: MKWYNMOMAKOQKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 354.45, ALogP 3.8, HBA 4, HBD 1, PSA 60.33, QED 0.91
Compound (SMILES): CCCC1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: VUTCGKUHSNNPKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 406.53, ALogP 4.43, HBA 4, HBD 1, PSA 60.33, QED 0.82
Compound (SMILES): CCCC1COc2cccc3c(=O)c(C(=O)NC45CC6CC(C)(CC(C)(C6)C4)C5)cn1c23
InChIKey: BKTJKWJUVAXLAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 434.58, ALogP 5.21, HBA 4, HBD 1, PSA 60.33, QED 0.72
Compound (SMILES): CCCC1COc2ccc(C)c3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: LQAQVYYPBXCHMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 368.48, ALogP 4.11, HBA 4, HBD 1, PSA 60.33, QED 0.88
Compound (SMILES): CCCC1COc2ccc(C)c3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: WSDCRTUTUJAMKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 420.55, ALogP 4.74, HBA 4, HBD 1, PSA 60.33, QED 0.78
Compound (SMILES): O=C(NC1CCCCC1)c1cn2c3c(cccc3c1=O)OCC2C1CC1
InChIKey: YFSXRZIBARSKDN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 352.43, ALogP 3.41, HBA 4, HBD 1, PSA 60.33, QED 0.92
Compound (SMILES): O=C(NC1CCCCCC1)c1cn2c3c(cccc3c1=O)OCC2C1CC1
InChIKey: MABUNEOPQJBFKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 366.46, ALogP 3.8, HBA 4, HBD 1, PSA 60.33, QED 0.84
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn2c3c(cccc3c1=O)OCC2C1CC1
InChIKey: YDACQIWLKDKRBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 8.92 nM (pChEMBL 8.050000190734863)
Descriptors: MW 404.51, ALogP 4.04, HBA 4, HBD 1, PSA 60.33, QED 0.84
Compound (SMILES): CC(C)C1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: LGGAKUPXXCXLLZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 3.74 nM (pChEMBL 8.430000305175781)
Descriptors: MW 406.53, ALogP 4.29, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): CC1(C)COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: RZXMCAVYNNVGHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 392.5, ALogP 3.83, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CCC1COc2c(F)ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: JOEJNYHJRTUVDE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 7.34 nM (pChEMBL 8.130000114440918)
Descriptors: MW 410.49, ALogP 4.18, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): CCC1COc2c(F)c(F)cc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: ULQNPKKFMCJZRI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 428.48, ALogP 4.32, HBA 4, HBD 1, PSA 60.33, QED 0.79
Compound (SMILES): CCC1COc2c(OC)ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: GZYUOGNPBFAMCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 6.78 nM (pChEMBL 8.170000076293945)
Descriptors: MW 422.53, ALogP 4.05, HBA 5, HBD 1, PSA 69.56, QED 0.81
Compound (SMILES): O=C(NC1CCCCC1)c1cn2c3c(cccc3c1=O)OCC2c1ccccc1
InChIKey: UFJKRSIGVPRPKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 2.52 nM (pChEMBL 8.600000381469727)
Descriptors: MW 388.47, ALogP 4.05, HBA 4, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): O=C(NC1CCCCCC1)c1cn2c3c(cccc3c1=O)OCC2c1ccccc1
InChIKey: SPCANSRMNWNAPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 402.49, ALogP 4.44, HBA 4, HBD 1, PSA 60.33, QED 0.66
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn2c3c(cccc3c1=O)OCC2c1ccccc1
InChIKey: BZGHRPJJDHHINJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 440.54, ALogP 4.68, HBA 4, HBD 1, PSA 60.33, QED 0.64