lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3nc(N)nc(N)c3c2)n1
InChIKey: GJSOSYVBARIGQO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (FXa)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 514.57, ALogP 2.86, HBA 9, HBD 4, PSA 184.9, QED 0.28
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCCC1C(c1ccccc1)N1CCC(N2CCCCC2)CC1
InChIKey: OVNDNIJQJAWJBW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 595.67, ALogP 7.34, HBA 3, HBD 0, PSA 26.79, QED 0.33
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(c1cc(Cl)cc(Cl)c1Cl)N1CCC(N2CCCCC2)CC1
InChIKey: KPEUXZLNLIVUIN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 644.91, ALogP 8.03, HBA 3, HBD 1, PSA 35.58, QED 0.24
Compound (SMILES): CN(CC(c1cccc(C(F)(F)F)c1F)N1CCC(N2CCCCC2)CC1)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LGRZXLNZPQHKJH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 641.59, ALogP 7.57, HBA 3, HBD 0, PSA 26.79, QED 0.29
Compound (SMILES): N=C(N)N1CCC[C@H](C(=O)NC[C@@H]2CCCN2C(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: SOEYMNRSGQIVRP-PMACEKPBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 500.63, ALogP 0.83, HBA 5, HBD 4, PSA 148.69, QED 0.33
Compound (SMILES): O=C(CCl)Nc1c(-c2cccc(Oc3ccccc3)c2)c(O)nc2cc(Cl)ccc12
InChIKey: YOMLXZMAZYEMDP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonistic activity for suppression of membrane current response elicited by fixed concentration of glycine and glutamate in Xenopus oocyte expressing N-methyl-D-aspartate glutamate receptor 1/2B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.3, ALogP 6.23, HBA 4, HBD 2, PSA 71.45, QED 0.36
Compound (SMILES): O=S(=O)(F)CCNc1ccccc1Oc1cccc(-c2c(O)nc3cc(Cl)ccc3c2O)c1
InChIKey: RFXVWSJEAZEHDH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonistic activity for suppression of membrane current response elicited by fixed concentration of glycine and glutamate in Xenopus oocyte expressing N-methyl-D-aspartate glutamate receptor 1/2B
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 488.92, ALogP 5.47, HBA 7, HBD 3, PSA 108.75, QED 0.3
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(Cc2ccccc2)c1=O
InChIKey: ZCGZHYWNMSAZLQ-OUKQBFOZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes.
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 430.9, ALogP 3.4, HBA 6, HBD 0, PSA 61.82, QED 0.46
Compound (SMILES): C#CCn1c(=O)[nH]c2[nH]c(-c3cccs3)nc2c1=O
InChIKey: SAVALEUCRKVJLK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]R-PIA to Adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 272.29, ALogP 0.77, HBA 5, HBD 2, PSA 83.54, QED 0.68
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(N)=O)c2)n1
InChIKey: FJNCTNKQUBFYKT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (FXa)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 475.53, ALogP 2.85, HBA 6, HBD 3, PSA 150.17, QED 0.39
Compound (SMILES): OCCNCCOc1cccc2ccccc12
InChIKey: JRPNGLICMSJWSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity to the human recombinant 5-hydroxytryptamine 1B receptor
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 231.29, ALogP 1.8, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): CCNCCOc1cccc2ccccc12
InChIKey: JJVMHFLLHVLOSU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity to the human recombinant 5-hydroxytryptamine 1B receptor
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 215.3, ALogP 2.83, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): Cn1c2ccc(NC(=O)c3ccccc3)cc2c(=O)n2nc(C(=O)O)cc12
InChIKey: IAZAGXDMMVWYKF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of mouse NGF binding to TrkA (unknown origin) by SPR method
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 362.35, ALogP 2.14, HBA 6, HBD 2, PSA 105.7, QED 0.58
Compound (SMILES): N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1
InChIKey: HTUXSSSIXKJFED-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 447.52, ALogP 2.95, HBA 4, HBD 5, PSA 154.92, QED 0.23
Compound (SMILES): C[C@@H]1CN(c2ccnc(N3CCN(C)CC3)n2)C[C@H](C)N1c1ccnc([C@@H](C)O)n1
InChIKey: HMCOWIZZDSWTIH-IXDOHACOSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27867
Assay: Concentration required for 50% in vitro activity against rat SDH (sorbitol dehydrogenase)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 412.54, ALogP 1.18, HBA 9, HBD 1, PSA 84.75, QED 0.8
Compound (SMILES): N=C(N)c1ccc2c(c1)ncn2CC(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: UUIKNXMLKCXFFZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 448.51, ALogP 2.27, HBA 6, HBD 4, PSA 156.95, QED 0.26
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(c1ccc2c(c1)OCCO2)N1CCC(N2CCCCC2)CC1
InChIKey: SSPQQLUIJSOEHH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 599.62, ALogP 5.85, HBA 5, HBD 1, PSA 54.04, QED 0.41
Compound (SMILES): N=C(N)c1ccc2ncn(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1
InChIKey: MPKMAEAWPAAGEP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 448.51, ALogP 2.27, HBA 6, HBD 4, PSA 156.95, QED 0.26
Compound (SMILES): N=C(N)c1ccc2c(c1)ncn2CC(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: YZVBWIJRSKWKQS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 369.43, ALogP 3.63, HBA 4, HBD 3, PSA 96.79, QED 0.37
Compound (SMILES): CCOC(=O)/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: GSAMPEADMMYOLW-VOTSOKGWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 442.27, ALogP 3.59, HBA 7, HBD 2, PSA 106.1, QED 0.44
Compound (SMILES): CC(NC(C(=O)O)C1CCCN1C(=O)NCC(=O)O)C(=O)N1CCCC1C(=O)O
InChIKey: UILSQVXVCCBDQF-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 414.42, ALogP -1.25, HBA 6, HBD 5, PSA 176.58, QED 0.32
Compound (SMILES): CC(=O)N1CCCC1C(NC(C)C(=O)N1CCCC1C(=O)O)C(=O)O
InChIKey: AGNPXYZDRLQCOR-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 355.39, ALogP -0.5, HBA 5, HBD 3, PSA 127.25, QED 0.59
Compound (SMILES): O=C(CCl)Nc1cccc(Oc2cccc(-c3c(O)nc4cc(Cl)ccc4c3O)c2)c1
InChIKey: WKNUHBCPLHAZPT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonistic activity for suppression of membrane current response elicited by fixed concentration of glycine and glutamate in Xenopus oocyte expressing N-methyl-D-aspartate glutamate receptor 1/2B
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 455.3, ALogP 5.94, HBA 5, HBD 3, PSA 91.68, QED 0.32
Compound (SMILES): CN(C)CCCNC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: JKAXXKYYTNYYGM-MDZDMXLPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 497.4, ALogP 3.7, HBA 6, HBD 3, PSA 99.25, QED 0.31
Compound (SMILES): C=CC(=O)N(CCCN1CCOCC1)c1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: FQAVYQDBRCNTBT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 496.41, ALogP 4.38, HBA 6, HBD 1, PSA 70.59, QED 0.47
Compound (SMILES): C#CCn1c(-c2ccccc2)nc2c1c(=O)n(C)c(=O)n2CC(C)C
InChIKey: RNHPMXFBPUHWIO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 336.4, ALogP 1.85, HBA 6, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c1nc(-c1ccccc1)n2C
InChIKey: MEJHBBDEQORVKU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes.
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 312.37, ALogP 1.76, HBA 6, HBD 0, PSA 61.82, QED 0.74
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCC(=O)NN3CCCCC3)cc1OC2(C)C
InChIKey: FTLPTJWZFJAXOT-DHIUTWEWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for its binding affinity towards Cannabinoid receptor 1 (CB1)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 468.68, ALogP 6.36, HBA 4, HBD 2, PSA 61.8, QED 0.36
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccccc2)n1
InChIKey: FSHMKQSLAPAUNB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (FXa)
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.51, ALogP 3.75, HBA 5, HBD 2, PSA 107.08, QED 0.5
Compound (SMILES): CNCCOc1cccc2ccccc12
InChIKey: GYIQQYDOLSGVHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity to the human recombinant 5-hydroxytryptamine 1B receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 201.27, ALogP 2.44, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): NCCOc1cccc2ccccc12
InChIKey: BRBZLKKWMHCRNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue using [3H]OH-DPAT as radioligand.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 187.24, ALogP 2.18, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: DZDCQTBAAQYSND-VOTSOKGWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 413.23, ALogP 3.72, HBA 5, HBD 3, PSA 104.21, QED 0.55
Compound (SMILES): CC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: GOZHWVCSXUTKRE-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 411.26, ALogP 4.22, HBA 5, HBD 2, PSA 83.98, QED 0.61
Compound (SMILES): Cc1nc(-c2ccccc2)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
InChIKey: HCJDSVTUXXPLEB-OWCLPIDISA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27867
Assay: Concentration required for 50% in vitro activity against rat SDH (sorbitol dehydrogenase)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 405.51, ALogP 2.79, HBA 8, HBD 1, PSA 91.16, QED 0.71
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(S(C)=N)c2)n1
InChIKey: PNJIHJHHPABIHF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (FXa)
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 493.61, ALogP 4.12, HBA 6, HBD 3, PSA 130.93, QED 0.37
Compound (SMILES): CN(CC(Cc1ccccc1)N1CCC(N2CCCCC2)CC1)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QZMOFNPUSZXVHM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 569.63, ALogP 6.29, HBA 3, HBD 0, PSA 26.79, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)-c1nn(CC(=O)O)c(=O)cc1C2
InChIKey: FMNOBALANMIIKX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Evaluated for inhibition of Aldose reductase 2
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 302.29, ALogP 0.92, HBA 6, HBD 1, PSA 90.65, QED 0.77
Compound (SMILES): CN(C)CCCOC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: BBIKEXVBWCYZFP-MDZDMXLPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 498.38, ALogP 4.13, HBA 7, HBD 2, PSA 96.45, QED 0.26
Compound (SMILES): O=C(O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(Cl)c2C(F)(F)F)CC1
InChIKey: SLISYJFUVRUCKA-QHHAFSJGSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range (4-7)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 527.95, ALogP 5.62, HBA 5, HBD 1, PSA 76.07, QED 0.51
Compound (SMILES): O=C([C@@H]1Cc2ccccc2CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: SIDUKTRGEAMFFH-QFIPXVFZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of Prolyl endopeptidase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 376.5, ALogP 3.59, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CCOC(=O)C(CCc1ccc(C(=N)N)cc1)Cn1cnc2cc(C(=N)N)ccc21
InChIKey: ZXHKIDAVSMQEKG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 406.49, ALogP 2.42, HBA 6, HBD 4, PSA 143.86, QED 0.24
Compound (SMILES): COc1ccccc1C(CNC(=O)Cc1ccccc1C(F)(F)F)N1CCN(C2CCCCC2)CC1
InChIKey: AKHKAZRGQQPVBT-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 503.61, ALogP 5.06, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): NCc1ccc(Br)cc1
InChIKey: XRNVSPDQTPVECU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 main protease using fluorogenic substrate [5-FAM]-AVLQSGFR-[Lys(Dabcyl)]-K-amide by fluorogenic assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 186.05, ALogP 1.91, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): Oc1ccc(Cc2ccc(O)cc2)cc1
InChIKey: PXKLMJQFEQBVLD-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: A confirmatory biochemical assay using the ADP-Hunter methodology, purified TAg, and ATP to quantify activity of synthesized compounds that inhibit the ATPase activity of Tag (3). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2102, AID2501, AID2615, AID2775, AID435001, AID449729]
Measurement: IC50  70100 nM (pChEMBL 4.1539998054504395)
Descriptors: MW 200.24, ALogP 2.69, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): FC(F)(F)c1cc(COCC(c2ccccc2)N2CCN(Cc3ccccn3)CC2)cc(C(F)(F)F)c1
InChIKey: CUTMHNXVJPFDHF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.52, ALogP 6.19, HBA 4, HBD 0, PSA 28.6, QED 0.33
Compound (SMILES): C=CC(=O)N(C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: RCWLMTHCAVCUFY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 384.24, ALogP 3.68, HBA 5, HBD 1, PSA 71.01, QED 0.7
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCC(=O)N(C)C)cc1OC2(C)C
InChIKey: QGBHDXFADXCURB-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for its binding affinity towards Cannabinoid receptor 1 (CB1)
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 413.6, ALogP 5.93, HBA 3, HBD 1, PSA 49.77, QED 0.46
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCOc3ccc(C#N)cc3)cc1OC2(C)C
InChIKey: KPYMCZGLLDSYGQ-JWQCQUIFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 459.63, ALogP 7.4, HBA 4, HBD 1, PSA 62.48, QED 0.35
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2ccc(Oc3ccc(F)cc3)cc2)C2CCCCCC2)c(C)c1
InChIKey: XGSPYZRAWSMUHY-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) from rabbit intestinal microsomes
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 474.62, ALogP 8.3, HBA 2, HBD 1, PSA 41.57, QED 0.37
Compound (SMILES): N=C(N)c1ccc2ncn(CC(=O)c3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1
InChIKey: QYRMEAOJLGMWNK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 433.49, ALogP 2.52, HBA 6, HBD 3, PSA 144.92, QED 0.24
Compound (SMILES): N=C(N)c1ccc2ncn(CC(=O)c3ccc(-c4ccccc4)cc3)c2c1
InChIKey: FLSZLISCSUXQSF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 354.41, ALogP 3.87, HBA 4, HBD 2, PSA 84.76, QED 0.32
Compound (SMILES): O=C(O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
InChIKey: LJXUGKUOVQPRET-BJKOFHAPSA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 519.55, ALogP 2.16, HBA 6, HBD 5, PSA 154.06, QED 0.25
Compound (SMILES): O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
InChIKey: DTVQHOVWOLPNJL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 544.49, ALogP 6.69, HBA 6, HBD 1, PSA 85.03, QED 0.27
Compound (SMILES): COc1ccccc1C(CNC(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCCCC2)CC1
InChIKey: CBQPDDPXLVPCIM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 571.61, ALogP 6.08, HBA 4, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): CN(C)CCn1ccc2ccc(C3(O)CCSCC3)cc21
InChIKey: WZAJUYTXYOUREN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in Chinese hamster ovary cells (CHO cells)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 304.46, ALogP 2.92, HBA 4, HBD 1, PSA 28.4, QED 0.94
Compound (SMILES): CN(C)CCn1ccc2ccc(C3CCSCC3)cc21
InChIKey: UWYZZKNKISXKQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in Chinese hamster ovary cells (CHO cells)
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 288.46, ALogP 3.81, HBA 3, HBD 0, PSA 8.17, QED 0.85
Compound (SMILES): C=C(C)C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: UGKRCKRGEISAKC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 384.24, ALogP 4.05, HBA 5, HBD 2, PSA 79.8, QED 0.66
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCCC#N)cc1OC2(C)C
InChIKey: RVTLXKSJDYALPU-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for its binding affinity towards Cannabinoid receptor 1 (CB1)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 381.56, ALogP 6.75, HBA 3, HBD 1, PSA 53.25, QED 0.44
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NCCCS
InChIKey: OHZVNTXKRCXCBB-IBGZPJMESA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.52, ALogP 2.78, HBA 3, HBD 3, PSA 58.2, QED 0.44
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccccc1)C(=O)NC(CCS)C(=O)O
InChIKey: LZCPOOWOMVBQIB-VYRBHSGPSA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 380.51, ALogP 2.18, HBA 4, HBD 4, PSA 95.5, QED 0.42
Compound (SMILES): CCOC(=O)C(CCc1cccc(C(=N)N)c1)Cn1cnc2ccc(C(=N)N)cc21
InChIKey: BYRZZJGGXKMSQS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 406.49, ALogP 2.42, HBA 6, HBD 4, PSA 143.86, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)CCc1ccccc1)C(=O)NC(CCS)C(=O)O
InChIKey: RIGBGLLPXAKOAV-LYKKTTPLSA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 380.51, ALogP 2.04, HBA 4, HBD 4, PSA 95.5, QED 0.44
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(c1ccc(Cl)c(Cl)c1)N1CCC(N(CCO)CCO)CC1
InChIKey: WNRUNEPPOHUHGY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 630.46, ALogP 5.18, HBA 5, HBD 3, PSA 76.04, QED 0.3
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(c1ccc(F)cc1Cl)N1CCC(N2CCCCC2)CC1
InChIKey: KBPNMQPYRYNDHB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 594.01, ALogP 6.87, HBA 3, HBD 1, PSA 35.58, QED 0.36
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(c1cccc2c1OCO2)N1CCN(C2CCCCC2)CC1
InChIKey: NRUOJZQFHLBZAO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 585.59, ALogP 5.8, HBA 5, HBD 1, PSA 54.04, QED 0.42
Compound (SMILES): COc1ccc(OC)c(C(CNC(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCC(N3CCCCC3)CC2)c1
InChIKey: RMDXBSYLFLAMKO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 601.63, ALogP 6.09, HBA 5, HBD 1, PSA 54.04, QED 0.35
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCCC1C(CN1CCC(N2CCCCC2)CC1)c1ccccc1
InChIKey: SIRMQLLMKUZYMJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 609.7, ALogP 7.38, HBA 3, HBD 0, PSA 26.79, QED 0.31
Compound (SMILES): COc1ccccc1C(CNC(=O)Cc1ccccc1)N1CCN(C2CCCCC2)CC1
InChIKey: YYXOHTNVIPISIW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 435.61, ALogP 4.05, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): COc1ccccc1C(CNC(=O)Cc1ccc(Cl)c(Cl)c1)N1CCN(C2CCCCC2)CC1
InChIKey: PSQJTKUPFCWUEO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 504.5, ALogP 5.35, HBA 4, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): CN(CC(c1ccc2c(c1)OCCO2)N1CCC(N2CCCCC2)CC1)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WTFDZBOBFSIEHU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 613.64, ALogP 6.19, HBA 5, HBD 0, PSA 45.25, QED 0.35
Compound (SMILES): COc1cccc(C(CNC(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCC(N3CCCCC3)CC2)c1OC
InChIKey: SBRDTMDWMOJLCU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 601.63, ALogP 6.09, HBA 5, HBD 1, PSA 54.04, QED 0.35
Compound (SMILES): COc1ccccc1C(CNC(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C2Cc3ccccc3C2)CC1
InChIKey: KNMZNGOPLMOVFC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 605.62, ALogP 5.92, HBA 4, HBD 1, PSA 44.81, QED 0.32
Compound (SMILES): CSCC[C@H](NC(=O)CCc1ccccc1)C(=O)NC(CCS)C(=O)O
InChIKey: NILNHIUGEYFYJI-MLCCFXAWSA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 398.55, ALogP 1.75, HBA 5, HBD 4, PSA 95.5, QED 0.4
Compound (SMILES): COc1ccccc1C(CNC(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCCC1
InChIKey: LXJUOJZFZQVWGH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 488.47, ALogP 5.62, HBA 3, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): O=C(CCc1ccc(Cl)c(Cl)c1)N[C@@H](Cc1ccccc1)C(=O)NC(CCS)C(=O)O
InChIKey: ILWZFGFMSAPPGG-GGYWPGCISA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 483.42, ALogP 3.54, HBA 4, HBD 4, PSA 95.5, QED 0.37
Compound (SMILES): O=C(COc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NC(CCS)C(=O)O
InChIKey: RSYIFQNOJNLNAN-ZVAWYAOSSA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 416.5, ALogP 1.68, HBA 5, HBD 4, PSA 104.73, QED 0.42
Compound (SMILES): O=C(c1cccnc1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
InChIKey: ZYBSPTZHGWETTM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 3.32 nM (pChEMBL 8.479999542236328)
Descriptors: MW 411.42, ALogP 3.81, HBA 6, HBD 1, PSA 84.78, QED 0.54
Compound (SMILES): O=C(c1ccccc1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
InChIKey: AFXANIIGPDJVPQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 410.43, ALogP 4.41, HBA 5, HBD 1, PSA 71.89, QED 0.53
Compound (SMILES): CSc1cc(C)nc(C)c1NC(=O)N(Cc1ccc(Oc2ccc(F)cc2)cc1)C1CCCCCC1
InChIKey: JDOAWEPQZNHSMC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) from rabbit intestinal microsomes
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 507.68, ALogP 8.11, HBA 4, HBD 1, PSA 54.46, QED 0.26
Compound (SMILES): Nc1nc(=O)n([C@@H]2C=C[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1F
InChIKey: QUDZLOFPUQAPJS-VDTYLAMSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Equilibrium binding constant at the active site of HIV-1 reverse transcriptase
Measurement: Kd = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 467.13, ALogP -0.24, HBA 11, HBD 5, PSA 229.96, QED 0.25
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccc(Oc2ccc(F)cc2)cc1)C(C)(C)c1ccccc1
InChIKey: DLMFWONBOLROSR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) from rabbit intestinal microsomes
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 561.75, ALogP 8.73, HBA 5, HBD 1, PSA 54.46, QED 0.21
Compound (SMILES): Cn1ccc2cc(Sc3ccc(/C=C/C(=O)N4CCC(C(=O)O)CC4)c(Cl)c3Cl)ccc21
InChIKey: AIXJUFNJLMLMNA-XVNBXDOJSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range (6-6)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 489.42, ALogP 5.97, HBA 4, HBD 1, PSA 62.54, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)NC(CCS)C(=O)O
InChIKey: ZAZHOWDUYZHMOK-WMCAAGNKSA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.48, ALogP 1.65, HBA 4, HBD 4, PSA 95.5, QED 0.47
Compound (SMILES): COC(=O)c1c(C)sc2c(O)cc(C(=O)Nn3cnnn3)nc12
InChIKey: KWZZQZGQOBABNS-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 16 (SINGLE PROTEIN), Homo sapiens
UniProt: P08138
Assay: Inhibition of [125I]- NGF binding to extracellular domain of p75 receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 334.32, ALogP 0.47, HBA 10, HBD 2, PSA 132.12, QED 0.66
Compound (SMILES): COC(=O)c1c(C)sc2c(O)cc(C(=O)O)nc12
InChIKey: SMNJDGDWHFJSQM-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 16 (SINGLE PROTEIN), Homo sapiens
UniProt: P08138
Assay: Inhibition of [125I]- NGF binding to extracellular domain of p75 receptor
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 267.26, ALogP 1.8, HBA 6, HBD 2, PSA 96.72, QED 0.81
Compound (SMILES): CC1CNCc2ccccc21
InChIKey: TWIPIAJYKZMIPL-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 70100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 147.22, ALogP 1.89, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccccc1)C(=O)O
InChIKey: AWHLGVTWEJVRIH-OALUTQOASA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.47, ALogP 1.78, HBA 4, HBD 4, PSA 132.8, QED 0.41
Compound (SMILES): Nc1nc(=O)n([C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C=C2F)cc1F
InChIKey: PROAGFUPQSQUOK-VHWMUFPASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Equilibrium binding constant at the active site of HIV-1 reverse transcriptase
Measurement: Kd = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 485.12, ALogP 0.06, HBA 11, HBD 5, PSA 229.96, QED 0.31
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: AEGJGMINJYNNOT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 7.24 nM (pChEMBL 8.140000343322754)
Descriptors: MW 377.31, ALogP 4.32, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1OC2(C)C
InChIKey: VYFMSGVLCVICHB-DNQXCXABSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for its binding affinity towards Cannabinoid receptor 1 (CB1)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 540.73, ALogP 6.13, HBA 5, HBD 3, PSA 118.72, QED 0.27
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCC(=O)NCc3ccc(S(N)(=O)=O)cc3)cc1OC2(C)C
InChIKey: CBPAWNUBPRHFPD-JWQCQUIFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for its binding affinity towards Cannabinoid receptor 1 (CB1)
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 554.75, ALogP 5.8, HBA 5, HBD 3, PSA 118.72, QED 0.27
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc1OC2(C)C
InChIKey: AQYPSRMAPSCFEJ-CLJLJLNGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for its binding affinity towards Cannabinoid receptor 1 (CB1)
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 568.78, ALogP 5.85, HBA 5, HBD 3, PSA 118.72, QED 0.25
Compound (SMILES): O=C(O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(Cl)c2Cl)CC1
InChIKey: HSJWUDLCVCZMAZ-QHHAFSJGSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range (6-9)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 494.4, ALogP 5.25, HBA 5, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(Cl)c1Cl
InChIKey: SYGPJZDISKKEIV-CSKARUKUSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range (6-19)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 478.44, ALogP 6.6, HBA 3, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): CN(CC(c1ccccc1)N1CCN(C2CCCCC2)CC1)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BECWCZRLWGOCHQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 555.61, ALogP 6.42, HBA 3, HBD 0, PSA 26.79, QED 0.37
Compound (SMILES): COc1cc(C(=O)N(C)CC(c2cccc3c2OCO3)N2CCC(N3CCCCC3)CC2)cc(OC)c1OC
InChIKey: RKMNJDJHIUANMC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 539.67, ALogP 4.2, HBA 8, HBD 0, PSA 72.94, QED 0.47
Compound (SMILES): COc1ccccc1Sc1cc(C)c(/C=C/C(=O)N2CCC(C(=O)O)CC2)cc1[N+](=O)[O-]
InChIKey: SFGHGDJVVBBNGB-BQYQJAHWSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 456.52, ALogP 4.4, HBA 6, HBD 1, PSA 109.98, QED 0.37
Compound (SMILES): Cc1cc(S(C)(=O)=O)c(NC(=O)N(Cc2ccc(Oc3ccc(F)cc3)cc2)C2CCCCCC2)c(Cl)n1
InChIKey: FWJYMSWCKJMBRP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) from rabbit intestinal microsomes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 560.09, ALogP 7.14, HBA 5, HBD 1, PSA 88.6, QED 0.25
Compound (SMILES): Cc1cc(C)c2c(c1)-c1nn(CCCC(=O)O)c(=O)cc1CC2
InChIKey: HHTIEXDGCGZQIZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Evaluated for inhibition of Aldose reductase 2
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 312.37, ALogP 2.49, HBA 4, HBD 1, PSA 72.19, QED 0.94
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2Nc3ccccc3S(=O)(=O)N2)cc1
InChIKey: XYNJFTFUQZADCT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of the specific binding ligand [125I]Sar1,Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 523.66, ALogP 5.73, HBA 6, HBD 2, PSA 88.91, QED 0.31
Compound (SMILES): O=C(Cc1cccc(Br)c1)NC1CCN(Cc2ccc(I)cc2)CC1
InChIKey: PVBNCRWJZWAPOQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 513.22, ALogP 4.38, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2=NOS(=O)N2)cc1
InChIKey: NWZZJFYBFATYKU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of the specific binding ligand [125I]Sar1,Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 445.55, ALogP 4.19, HBA 6, HBD 1, PSA 81.4, QED 0.5
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NC(CCS)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: GYJLDWXBQSWQAW-ZVAWYAOSSA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 425.51, ALogP 2.4, HBA 4, HBD 5, PSA 111.29, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: MGUQVCIWXBODFM-VQTJNVASSA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 485.54, ALogP 1.76, HBA 6, HBD 5, PSA 154.06, QED 0.34
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NC1CCSC1=O
InChIKey: FGRHKSQXRPXQEP-GGYWPGCISA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.51, ALogP 2.5, HBA 4, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)N(CCCc1ccccc1)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIKey: JQFWMZZARPYQRF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) from rabbit intestinal microsomes
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 561.75, ALogP 8.43, HBA 5, HBD 1, PSA 54.46, QED 0.19
Compound (SMILES): COc1ccccc1Sc1cc(C)c(/C=C/C(=O)N2CCC(C(=O)O)CC2)cc1Cl
InChIKey: BRMQBGPGBBZFFH-BQYQJAHWSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.97, ALogP 5.14, HBA 4, HBD 1, PSA 66.84, QED 0.62
Compound (SMILES): O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O
InChIKey: CXQWRCVTCMQVQX-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccccc1)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIKey: ZAWDMDLGYKBJGO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) from rabbit intestinal microsomes
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 533.69, ALogP 8, HBA 5, HBD 1, PSA 54.46, QED 0.22
Compound (SMILES): O=C(Cc1cccc(Br)c1)NC1CCN(Cc2cccc(I)c2)CC1
InChIKey: CKJQRPBJJKQHHF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 3.49 nM (pChEMBL 8.460000038146973)
Descriptors: MW 513.22, ALogP 4.38, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): Cc1ccccc1C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1
InChIKey: HWXJZYJEUPUUCM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 446.44, ALogP 5.2, HBA 3, HBD 1, PSA 24.5, QED 0.62
Compound (SMILES): CC(C)Cc1ccc(CC(=O)O)cc1
InChIKey: CYWFCPPBTWOZSF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30 seconds
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 192.26, ALogP 2.51, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): CC(C)Oc1cccc(CC(=O)NCC(c2ccc(Cl)c(Cl)c2)N2CCC(N3CCCCC3)CC2)c1
InChIKey: XYYQBJLKFVMOJL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 532.56, ALogP 6.13, HBA 4, HBD 1, PSA 44.81, QED 0.42
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(Cc1ccccc1)N1CCC(N2CCCCC2)CC1
InChIKey: HXDFCVUEFGABQU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 555.61, ALogP 5.94, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): O=C(c1nccs1)[C@H](CCCCO)NC(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)c1ccccc1
InChIKey: RIWDXZRTHJMZRM-DQEYMECFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 519.67, ALogP 4.19, HBA 6, HBD 2, PSA 99.6, QED 0.28
Compound (SMILES): C[N+](C)(CCCCCCCCCC[N+](C)(C)Cc1cccc(O)c1O)Cc1cccc(O)c1O.[Br-].[Br-]
InChIKey: OMFHNVXGGZZORH-UHFFFAOYSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02718
Assay: Compound was evaluated for the binding constant for association with nicotinic acetylcholine receptor (nAChR)
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 474.69, ALogP 5.48, HBA 4, HBD 4, PSA 80.92, QED 0.16
Compound (SMILES): CCCNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2c[nH]c3ccc(C(=N)N)cc23)cc1
InChIKey: OHOPQKAWNUVNGK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.6, ALogP 3.99, HBA 4, HBD 5, PSA 140.93, QED 0.18