lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIKey: OTRLSMNUUKTGCC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v/beta-5 mediated UCLAP-3 cell adhesion on vitronectin
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 474.56, ALogP 3.78, HBA 5, HBD 4, PSA 120.42, QED 0.28
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: YQIZMAFWDNCDLY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v/beta-5 mediated UCLAP-3 cell adhesion on vitronectin
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 481.38, ALogP 4.08, HBA 5, HBD 4, PSA 120.42, QED 0.28
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NNC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: VNWMBEFZMNRHEI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v/beta-5 mediated UCLAP-3 cell adhesion on vitronectin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 482.37, ALogP 3.83, HBA 5, HBD 5, PSA 132.45, QED 0.26
Compound (SMILES): Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1
InChIKey: DPRPMOCPAJEXJM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v/beta-5 mediated UCLAP-3 cell adhesion on vitronectin
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 482.46, ALogP 2.93, HBA 6, HBD 4, PSA 129.65, QED 0.34
Compound (SMILES): O=C(O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1cccc([N+](=O)[O-])c1
InChIKey: LXRNNOYGXXYOIM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v/beta-5 mediated UCLAP-3 cell adhesion on vitronectin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 429.43, ALogP 1.63, HBA 7, HBD 4, PSA 163.56, QED 0.22
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(=O)O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: PACDIVMUVSJXND-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v/beta-5 mediated UCLAP-3 cell adhesion on vitronectin
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 488.59, ALogP 4.44, HBA 5, HBD 4, PSA 120.42, QED 0.22
Compound (SMILES): Cc1ccnc(NCCCCCCC(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: QXUZEPOJJWMXPE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v/beta-5 mediated UCLAP-3 cell adhesion on vitronectin
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 428.49, ALogP 3.99, HBA 6, HBD 3, PSA 134.46, QED 0.25
Compound (SMILES): Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1
InChIKey: LZXHGKPQGMADDV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v/beta-5 mediated UCLAP-3 cell adhesion on vitronectin
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 524.62, ALogP 4.85, HBA 5, HBD 4, PSA 120.42, QED 0.2
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: ZXXBSSKQLMNDPX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v/beta-5 mediated UCLAP-3 cell adhesion on vitronectin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 481.38, ALogP 3.73, HBA 5, HBD 4, PSA 120.42, QED 0.34
Compound (SMILES): Cc1cc([C@@H]2CCCN2C)on1
InChIKey: ILLGYRJAYAAAEW-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nACHR
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 166.22, ALogP 1.75, HBA 3, HBD 0, PSA 29.27, QED 0.64
Compound (SMILES): CN1CCC[C@@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): O=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIKey: OTRLSMNUUKTGCC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-v/beta-3 mediated M21 cell adhesion to vitronectin with monoclonal antibody P1F6
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 474.56, ALogP 3.78, HBA 5, HBD 4, PSA 120.42, QED 0.28
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: YQIZMAFWDNCDLY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-v/beta-3 mediated M21 cell adhesion to vitronectin with monoclonal antibody P1F6
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 481.38, ALogP 4.08, HBA 5, HBD 4, PSA 120.42, QED 0.28
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NNC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: VNWMBEFZMNRHEI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-v/beta-3 mediated M21 cell adhesion to vitronectin with monoclonal antibody P1F6
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 482.37, ALogP 3.83, HBA 5, HBD 5, PSA 132.45, QED 0.26
Compound (SMILES): Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1
InChIKey: DPRPMOCPAJEXJM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-v/beta-3 mediated M21 cell adhesion to vitronectin with monoclonal antibody P1F6
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 482.46, ALogP 2.93, HBA 6, HBD 4, PSA 129.65, QED 0.34
Compound (SMILES): O=C(O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1cccc([N+](=O)[O-])c1
InChIKey: LXRNNOYGXXYOIM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-v/beta-3 mediated M21 cell adhesion to vitronectin with monoclonal antibody P1F6
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 429.43, ALogP 1.63, HBA 7, HBD 4, PSA 163.56, QED 0.22
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(=O)O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: PACDIVMUVSJXND-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-v/beta-3 mediated M21 cell adhesion to vitronectin with monoclonal antibody P1F6
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 488.59, ALogP 4.44, HBA 5, HBD 4, PSA 120.42, QED 0.22
Compound (SMILES): Cc1ccnc(NCCCCCCC(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: QXUZEPOJJWMXPE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-v/beta-3 mediated M21 cell adhesion to vitronectin with monoclonal antibody P1F6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.49, ALogP 3.99, HBA 6, HBD 3, PSA 134.46, QED 0.25
Compound (SMILES): Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1
InChIKey: LZXHGKPQGMADDV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-v/beta-3 mediated M21 cell adhesion to vitronectin with monoclonal antibody P1F6
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 524.62, ALogP 4.85, HBA 5, HBD 4, PSA 120.42, QED 0.2
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: ZXXBSSKQLMNDPX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-v/beta-3 mediated M21 cell adhesion to vitronectin with monoclonal antibody P1F6
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481.38, ALogP 3.73, HBA 5, HBD 4, PSA 120.42, QED 0.34
Compound (SMILES): Cc1cc([C@@H]2CCCN2C)on1
InChIKey: ILLGYRJAYAAAEW-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Tested for functional activity against neuronal nicotinic acetylcholine receptor(nAChR) expressed in K177 cells using isotopic rubidium efflux assay.
Measurement: EC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 166.22, ALogP 1.75, HBA 3, HBD 0, PSA 29.27, QED 0.64
Compound (SMILES): Cc1cc([C@@H]2CCCN2C)on1
InChIKey: ILLGYRJAYAAAEW-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 166.22, ALogP 1.75, HBA 3, HBD 0, PSA 29.27, QED 0.64
Compound (SMILES): CN1CCC[C@@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nACHR in rat cerebral cortex
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: HVXBOLULGPECHP-WAYWQWQTSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization assessed as protein assembly after 20 mins by turbidimetric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 316.35, ALogP 3.6, HBA 5, HBD 1, PSA 57.15, QED 0.83
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: HVXBOLULGPECHP-WAYWQWQTSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 316.35, ALogP 3.6, HBA 5, HBD 1, PSA 57.15, QED 0.83
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: HVXBOLULGPECHP-WAYWQWQTSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization after 30 mins
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 316.35, ALogP 3.6, HBA 5, HBD 1, PSA 57.15, QED 0.83
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: HVXBOLULGPECHP-WAYWQWQTSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1/PDL1 (unknown origin) protein-protein interaction measured after 15 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.35, ALogP 3.6, HBA 5, HBD 1, PSA 57.15, QED 0.83
Compound (SMILES): COCCOc1cc2c(cc1OC)Cc1c(Nc3cc(OC)c(Cl)cc3Cl)ncnc1N2
InChIKey: XMAKXDZNYHCNHY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 477.35, ALogP 5.22, HBA 8, HBD 2, PSA 86.76, QED 0.33
Compound (SMILES): COCCOc1cc2c(cc1OC)Nc1ncnc(Nc3cc(OC)c(Cl)cc3Cl)c1C2
InChIKey: GDVOPRBRIBSWIY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 477.35, ALogP 5.22, HBA 8, HBD 2, PSA 86.76, QED 0.33
Compound (SMILES): O=C(NC(=S)NCCC1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: VZGIPERPUUMOQR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 381.55, ALogP 3.59, HBA 3, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): O=C(NO)C1CCS(=O)(=O)N1Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: LLVLFZAKVKFNSB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human Matrix metalloprotease-1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 415.3, ALogP 3.07, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): ClN1CCN2Cc3[nH]c4ccccc4c3CC2C1
InChIKey: VRIOJRSERKOTIE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 261.76, ALogP 2.36, HBA 2, HBD 1, PSA 22.27, QED 0.74
Compound (SMILES): O=C(NO)C1CCS(=O)(=O)N1CCc1ccc(-c2ccccc2)cc1
InChIKey: PIZFUXJESIVHOO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human Matrix metalloprotease-1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 360.44, ALogP 1.81, HBA 4, HBD 2, PSA 86.71, QED 0.63
Compound (SMILES): O=C(CCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)Nc1ccccc1
InChIKey: NZYTYGFHNVTAIO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 1604 nM (pChEMBL 5.789999961853027)
Descriptors: MW 374.49, ALogP 3.24, HBA 3, HBD 2, PSA 51.37, QED 0.74
Compound (SMILES): CN(C)CCCn1cc(-c2cncc(-c3ccsc3)c2)c2ccccc21
InChIKey: SJOOREQEKGMGLH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 361.51, ALogP 5.38, HBA 4, HBD 0, PSA 21.06, QED 0.46
Compound (SMILES): Cc1c(OCC(O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)nc2ccccc12.[Na+]
InChIKey: MKWFJWSVNWIWFS-RBMDBAKPSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.42, ALogP 3.31, HBA 5, HBD 3, PSA 99.88, QED 0.54
Compound (SMILES): CC(C)c1c(O)c(C(C)C)c(C(C)C)c(OCC(O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+]
InChIKey: UOCLXPWFXKHOHH-FVXGQCTOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.59, ALogP 5.53, HBA 5, HBD 4, PSA 107.22, QED 0.34
Compound (SMILES): OC1(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)CN2CCC1CC2
InChIKey: NRFSHENQAHFSKL-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 355.48, ALogP 4.93, HBA 2, HBD 1, PSA 23.47, QED 0.72
Compound (SMILES): CCN1c2ncc(CCc3ccc(N)cc3)cc2C(=O)N(C)c2cccnc21
InChIKey: FRCQVLZROSBBMT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 373.46, ALogP 3.59, HBA 5, HBD 1, PSA 75.35, QED 0.71
Compound (SMILES): CCN1c2ncc(CCc3ccc4ccccc4c3)cc2C(=O)N(C)c2cccnc21
InChIKey: JCGHBHWUCQLJPI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 408.51, ALogP 5.16, HBA 4, HBD 0, PSA 49.33, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)C(C)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: LSTJJGABMCAEID-PNDQWXMRSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.49, ALogP 1.89, HBA 6, HBD 3, PSA 113.96, QED 0.55
Compound (SMILES): O=S(=O)(NC1CN2CCC1CC2)c1ccc(-c2ccccc2)cc1
InChIKey: JPURTRFXGDANGB-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 342.46, ALogP 2.73, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CC(C)C[C@H](NC(=O)CCSc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: DOIAAMNEXGWYFQ-JOHXPNBHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 444.55, ALogP 2.6, HBA 6, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccnc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: MMLSITAQXAJIKI-MBFMUOJQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.45, ALogP 0.89, HBA 7, HBD 3, PSA 126.85, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1nccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: XIXLDPQKLDUHOJ-MBFMUOJQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 44200 nM (pChEMBL 4.360000133514404)
Descriptors: MW 415.45, ALogP 0.89, HBA 7, HBD 3, PSA 126.85, QED 0.55
Compound (SMILES): O=C(CCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)Nc1ccccc1F
InChIKey: XXJOSNQFMYZPDB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 1276 nM (pChEMBL 5.889999866485596)
Descriptors: MW 392.48, ALogP 3.38, HBA 3, HBD 2, PSA 51.37, QED 0.72
Compound (SMILES): O=C(CCN1CCC(Cc2ccccc2)CC1)Nc1ccccc1F
InChIKey: QKQBDFYEWXJVNC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 340.44, ALogP 4.11, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): NN1CCN2Cc3[nH]c4ccccc4c3CC2C1
InChIKey: JGXFTXLXHJSSFK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 242.33, ALogP 1.08, HBA 3, HBD 2, PSA 48.29, QED 0.68
Compound (SMILES): O=[N+]([O-])N1CCN2Cc3[nH]c4ccccc4c3CC2C1
InChIKey: BAEMXMPFALLEEM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 272.31, ALogP 1.4, HBA 3, HBD 1, PSA 65.41, QED 0.63
Compound (SMILES): CN(C)CCn1cc(-c2cncc(-c3ccsc3)c2)c2ccccc21
InChIKey: KHMGHCIGLDWGQP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 347.49, ALogP 4.99, HBA 4, HBD 0, PSA 21.06, QED 0.51
Compound (SMILES): FC(F)(F)c1cc(Cl)c(-n2cc(C3(C(F)(F)F)N=N3)cn2)c(Cl)c1
InChIKey: HUOVVNDFQLHQOR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]EBOB binding to drosophila GABA-A receptor (range 1-28)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 389.09, ALogP 5.38, HBA 4, HBD 0, PSA 42.54, QED 0.64
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1OCC(O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: URIMXDOMPWCZID-GCUSPBPKSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 470.51, ALogP 5.39, HBA 4, HBD 3, PSA 86.99, QED 0.37
Compound (SMILES): CC(C)c1cc(C(C)(C)C)cc(-c2ccc(F)cc2)c1OCC(O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: LFRWZGVSAFMJHU-FVXGQCTOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 432.53, ALogP 4.88, HBA 4, HBD 3, PSA 86.99, QED 0.53
Compound (SMILES): CN(CCOCCNC(=S)NC(=O)c1ccc2c(c1)-c1ccccc1C2=O)Cc1ccccc1
InChIKey: XSNGHMYVAVSAGU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory effect on rat Acetylcholinesterase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 473.6, ALogP 3.65, HBA 5, HBD 2, PSA 70.67, QED 0.29
Compound (SMILES): O=C(NO)C1CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIKey: CMALBPMZEURNBK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human Matrix metalloprotease-1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 346.41, ALogP 1.76, HBA 4, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): COc1ccc2sc3c(c2c1)SCCNC3=O
InChIKey: KGMSYXGSYGEHIS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 265.36, ALogP 2.75, HBA 4, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): OC1(c2ccc(C3CCCCC3)cc2)CN2CCC1CC2
InChIKey: ITJFPXNGZMXSND-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 285.43, ALogP 3.65, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): OC1(c2ccc(-c3nc4ccccc4s3)cc2)CN2CCC1CC2
InChIKey: PKDJSXUFSNOCDM-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 336.46, ALogP 3.88, HBA 4, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): OC1(c2ccc(-c3nccs3)cc2)CN2CCC1CC2
InChIKey: QUTGJRIRGTXYKW-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 286.4, ALogP 2.72, HBA 4, HBD 1, PSA 36.36, QED 0.92
Compound (SMILES): CCN1c2ncc(C)cc2C(=O)N(C)c2cccnc21
InChIKey: OHOHLQOSPDRJAV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 268.32, ALogP 2.53, HBA 4, HBD 0, PSA 49.33, QED 0.8
Compound (SMILES): CC(CN(C)C)Cn1cc(-c2cncc(-c3ccsc3)c2)c2ccccc21
InChIKey: QQOJRBANIUPIQJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 375.54, ALogP 5.63, HBA 4, HBD 0, PSA 21.06, QED 0.44
Compound (SMILES): CN1CCN(CCCn2cc(-c3cncc(-c4ccsc4)c3)c3ccccc32)CC1
InChIKey: FYOYABXHBTZQMB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 416.59, ALogP 5.07, HBA 5, HBD 0, PSA 24.3, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NCCOCCN(C)Cc2ccccc2)cc1
InChIKey: APEXWSYWURSQFH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory effect on rat Acetylcholinesterase
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 385.53, ALogP 2.75, HBA 4, HBD 2, PSA 53.6, QED 0.51
Compound (SMILES): COc1cccc(-c2cncc(-c3nc(-c4ccccc4)c(NC(C)=O)o3)c2)c1
InChIKey: OWWIWMKMQPEKKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 385.42, ALogP 5.04, HBA 5, HBD 1, PSA 77.25, QED 0.52
Compound (SMILES): N=C(N)c1ccc2c(ccn2Cc2ccc([N+](=O)[O-])cc2N)c1
InChIKey: CDKWKTKYTBQOLG-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition constant against human plasminogen
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 309.33, ALogP 2.46, HBA 5, HBD 3, PSA 123.96, QED 0.22
Compound (SMILES): CCCn1c(=O)c2c(nnn2-c2ccc(Cl)cc2N)n(CCC)c1=O
InChIKey: ARBQVRHYEABOGX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Affinity to A1 adenosine receptor was measured by the displacement of [3H]PIA in bovine brain cortical membrane
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 362.82, ALogP 1.8, HBA 8, HBD 1, PSA 100.73, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccccc1OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: UVNUKWQAHJOJOZ-NHDFCTKWSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 470.52, ALogP 1.93, HBA 7, HBD 3, PSA 123.19, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: IQUVUZFLISFKHB-DXLHLIRXSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 360.41, ALogP 0.98, HBA 5, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): COc1ccc(-c2cncc(-c3nc(-c4ccccc4)c(NC(C)=O)o3)c2)cc1
InChIKey: AWHZULIQBBYQEU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 385.42, ALogP 5.04, HBA 5, HBD 1, PSA 77.25, QED 0.52
Compound (SMILES): CC(=O)Nc1oc(-c2cncc(-c3cccc(Cl)c3)c2)nc1-c1ccccc1
InChIKey: DELNEBFANGYLFG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 389.84, ALogP 5.68, HBA 4, HBD 1, PSA 68.02, QED 0.49
Compound (SMILES): CC(=O)Nc1oc(-c2cncc(-c3ccsc3)c2)nc1-c1ccccc1
InChIKey: FLTSMTWOJPJKPZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 361.43, ALogP 5.09, HBA 5, HBD 1, PSA 68.02, QED 0.55
Compound (SMILES): CN(CCOCCNC(=S)NC(=O)c1ccc2ccccc2c1)Cc1ccccc1
InChIKey: COHWMQXSPQSORZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory effect on rat Acetylcholinesterase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 421.57, ALogP 3.59, HBA 4, HBD 2, PSA 53.6, QED 0.41
Compound (SMILES): COc1ccc(C(c2ccc(F)cc2)c2cc(C)cc(C)c2OCC(O)C[C@@H](O)CC(=O)[O-])cc1.[Na+]
InChIKey: OFEZGMKECKUIDL-ZPMVAGOWSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 482.55, ALogP 4.6, HBA 5, HBD 3, PSA 96.22, QED 0.35
Compound (SMILES): OC1(c2ccc(C3OCCCO3)cc2)CN2CCC1CC2
InChIKey: YXISPSZRYQWDQP-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 289.38, ALogP 2.04, HBA 4, HBD 1, PSA 41.93, QED 0.9
Compound (SMILES): O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccccc1Br
InChIKey: KSWJWAMENMYHDH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 401.35, ALogP 4.13, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): Cc1ccccc1C(=O)NCCN1CCN(Cc2ccccc2)CC1
InChIKey: AMBONBMEXKSALX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.47, ALogP 2.54, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): N=C(N)c1ccc2c(ccn2Cc2ccccc2)c1
InChIKey: LHXHNJWJHADGSJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition constant against bovine thrombin
Measurement: Ki = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 249.32, ALogP 2.97, HBA 2, HBD 2, PSA 54.8, QED 0.54
Compound (SMILES): N=C(N)c1ccc2c(ccn2Cc2cccc([N+](=O)[O-])c2)c1
InChIKey: SHTQZODGNRZEIP-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition constant against human plasminogen
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 294.31, ALogP 2.88, HBA 4, HBD 2, PSA 97.94, QED 0.33
Compound (SMILES): Cc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)OC2O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIKey: BHKJFXIFSPGOKG-IWFAQAQTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 512.65, ALogP 3.12, HBA 6, HBD 3, PSA 113.96, QED 0.44
Compound (SMILES): CN(CCOCCNC(=S)NC(=O)c1ccccc1)Cc1ccccc1
InChIKey: KEWKCRNEFJBHSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory effect on rat Acetylcholinesterase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 371.51, ALogP 2.44, HBA 4, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): O=C(NO)[C@H]1CCCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: XBJDUGZISLIDRA-QGZVFWFLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human Matrix metalloprotease-1
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 394.88, ALogP 2.81, HBA 4, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): Cc1ccccc1C(=O)NCCN1CCC(Cc2ccccc2)CC1
InChIKey: ZBRBLQSAXCDRTG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 1071 nM (pChEMBL 5.96999979019165)
Descriptors: MW 336.48, ALogP 3.68, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NO)[C@H]1CCCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1
InChIKey: NVAYQDCPVGCOHV-MRXNPFEDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human Matrix metalloprotease-1
Measurement: Ki = 1085 nM (pChEMBL 5.960000038146973)
Descriptors: MW 361.42, ALogP 1.55, HBA 5, HBD 2, PSA 99.6, QED 0.64
Compound (SMILES): CON1CCN2Cc3[nH]c4ccccc4c3CC2C1
InChIKey: CSSIEKSJKHATNS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 257.34, ALogP 1.77, HBA 3, HBD 1, PSA 31.5, QED 0.84
Compound (SMILES): c1ccc2c3c([nH]c2c1)CN1CCNCC1C3
InChIKey: FLWHGQJRIYDGPK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 227.31, ALogP 1.5, HBA 2, HBD 2, PSA 31.06, QED 0.71
Compound (SMILES): CN1CCN2Cc3[nH]c4ccccc4c3CC2C1
InChIKey: YTQPNFFSFYEBDV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 241.34, ALogP 1.84, HBA 2, HBD 1, PSA 22.27, QED 0.76
Compound (SMILES): c1ccc2c(-c3cncc(-c4ccsc4)c3)c[nH]c2c1
InChIKey: GDLQJKCZVIUEDN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 276.36, ALogP 4.96, HBA 2, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): c1ccc2c(c1)c(-c1cncc(-c3ccsc3)c1)cn2CCN1CCCCC1
InChIKey: JQGASLBEEIHLKK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 387.55, ALogP 5.92, HBA 4, HBD 0, PSA 21.06, QED 0.42
Compound (SMILES): CCCn1c(=O)c2nn(-c3ccc(Cl)cc3N)nc2n(CCC)c1=O
InChIKey: FDHCORIMUPQHSM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Affinity to A1 adenosine receptor was measured by the displacement of [3H]PIA in bovine brain cortical membrane
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 362.82, ALogP 1.8, HBA 8, HBD 1, PSA 100.73, QED 0.7
Compound (SMILES): CCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N(CCC1CCCCC1)CC(=O)N1CCC[C@H]1C(=O)O
InChIKey: DZCFCLYSRSQGJQ-SVBPBHIXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Tested for displacement of [125I]-CCK-8 from Gastrin/Cholecystokinin type B receptor in rat brain.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 552.72, ALogP 4.26, HBA 4, HBD 3, PSA 122.81, QED 0.34
Compound (SMILES): CCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N(CCc1ccccc1)CC(=O)N1CCCC1C(=O)O
InChIKey: JSFQGKAVZDCLKU-QBHOUYDASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Tested for displacement of [125I]-CCK-8 from Gastrin/Cholecystokinin type B receptor in rat brain.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 546.67, ALogP 3.53, HBA 4, HBD 3, PSA 122.81, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N(CCc1ccccc1)CC(=O)N1CCC[C@H]1C(=O)O
InChIKey: JSFQGKAVZDCLKU-SVBPBHIXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Tested for displacement of [125I]-CCK-8 from Gastrin/Cholecystokinin type B receptor in rat brain.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 546.67, ALogP 3.53, HBA 4, HBD 3, PSA 122.81, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(Oc2ccccc2)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: YPDLHOCWYZLMQS-ZRENRBBTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 456.5, ALogP 2.14, HBA 7, HBD 3, PSA 123.19, QED 0.47
Compound (SMILES): CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c(C(=O)N(C)C)c(C)c3C[C@H]2C1
InChIKey: NUVXFIRXXODNLS-GAJHUEQPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 381.52, ALogP 3.11, HBA 3, HBD 2, PSA 59.57, QED 0.86
Compound (SMILES): CN(CCOCCNC(=S)NC(=O)c1ccccc1)C1CCCCC1
InChIKey: HBRMXZZVKFXPPL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 363.53, ALogP 2.57, HBA 4, HBD 2, PSA 53.6, QED 0.55
Compound (SMILES): CN(CCOCCCNC(=S)NC(=O)c1ccccc1)Cc1ccccc1
InChIKey: GHQMZWFMHBZRED-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory effect on rat Acetylcholinesterase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 385.53, ALogP 2.83, HBA 4, HBD 2, PSA 53.6, QED 0.49
Compound (SMILES): CCCn1c(=O)c2c(nnn2C2CCCC2)n(CCC)c1=O
InChIKey: AMSHQIJWLNTKFM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Affinity to A1 adenosine receptor was measured by the displacement of [3H]PIA in bovine brain cortical membrane
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 305.38, ALogP 1.69, HBA 7, HBD 0, PSA 74.71, QED 0.84
Compound (SMILES): CCCn1c(=O)c2nn(C3CCCC3)nc2n(CCC)c1=O
InChIKey: NNWLQONDBRIJRY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Affinity to A1 adenosine receptor was measured by the displacement of [3H]PIA in bovine brain cortical membrane
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 305.38, ALogP 1.69, HBA 7, HBD 0, PSA 74.71, QED 0.84
Compound (SMILES): N=C(N)c1ccc2c(ccn2Cc2cccc(N)c2)c1
InChIKey: PHWLXNIGOXPBJT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition constant against Urokinase; Irregular
Measurement: Ki = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 264.33, ALogP 2.56, HBA 3, HBD 3, PSA 80.82, QED 0.39
Compound (SMILES): O=C(NCCN1CCN(Cc2ccccc2)CC1)c1ccccc1Br
InChIKey: FUMYQFRAXDQWFR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 402.34, ALogP 3, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(C2CCCC2)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: UNPCCXYBLKSDAQ-GVLQVIKUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 432.52, ALogP 2, HBA 6, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): COCCOc1cc2nc3ncnc(Nc4cc(OC)c(Cl)cc4Cl)c3cc2cc1OC
InChIKey: JRWHIOPNOPWQDU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase dependent cellular proliferation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.33, ALogP 5.27, HBA 8, HBD 1, PSA 87.62, QED 0.27
Compound (SMILES): c1ccc2c(c1)c(-c1cncc(-c3ccsc3)c1)cn2CCN1CCOCC1
InChIKey: JIMGURDGSPNGPQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 389.52, ALogP 4.76, HBA 5, HBD 0, PSA 30.29, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(CN3[C@@H](C(=O)NO)CCCS3(=O)=O)cc2)cc1
InChIKey: QAIMUZSIIGFZOG-HXUWFJFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human Matrix metalloprotease-1
Measurement: Ki = 3166 nM (pChEMBL 5.5)
Descriptors: MW 416.54, ALogP 3.45, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(CN3[C@@H](C(=O)NO)CCCS3(=O)=O)cc2)cc1
InChIKey: QVCXUWWKONKLBL-GOSISDBHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human Matrix metalloprotease-1
Measurement: Ki = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 390.46, ALogP 2.16, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CCN1c2ncc(C(=O)O)cc2C(=O)N(C)c2cccnc21
InChIKey: BYJYHYKHHGVOIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 >> 1000 nM (pChEMBL 6)
Descriptors: MW 298.3, ALogP 1.92, HBA 5, HBD 1, PSA 86.63, QED 0.91
Compound (SMILES): N=C(N)c1ccc2nc(Cc3nc4ccc(C(=N)N)cc4[nH]3)[nH]c2c1
InChIKey: QZKOOEFIMWKZPK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 332.37, ALogP 1.6, HBA 4, HBD 6, PSA 157.1, QED 0.25
Compound (SMILES): c1ccc2c(c1)c(-c1cncc(-c3ccsc3)c1)cn2CCCN1CCCCC1
InChIKey: ARVPXHGQLZVIJF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 401.58, ALogP 6.31, HBA 4, HBD 0, PSA 21.06, QED 0.38
Compound (SMILES): CCN1c2ncc(NC(N)=O)cc2C(=O)N(C)c2cccnc21
InChIKey: QMHBPRDZIOOMTR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 312.33, ALogP 1.72, HBA 5, HBD 2, PSA 104.45, QED 0.88
Compound (SMILES): CCN1c2ncc(CCc3ccnc(C(=O)O)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: CBXJOSHGKNHPAD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 437.89, ALogP 3.76, HBA 6, HBD 1, PSA 99.52, QED 0.61
Compound (SMILES): O=C(CCN1CCN2Cc3ccccc3CC2C1)Nc1ccccc1
InChIKey: HKLZAQJPWYRGFZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 1342 nM (pChEMBL 5.869999885559082)
Descriptors: MW 335.45, ALogP 2.76, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): Cc1cc(Cl)cc(CCCOc2ccc(F)cc2)c1OCC(O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: LYRSMDVWTNAIPH-KIKMZWSBSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 440.9, ALogP 3.76, HBA 5, HBD 3, PSA 96.22, QED 0.43
Compound (SMILES): Cc1cc(C)c(OCC(O)C[C@@H](O)CC(=O)[O-])c(C(c2ccc(F)cc2)c2ccc(F)cc2)c1.[Na+]
InChIKey: QQVKQKRUFGQNKA-GCUSPBPKSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 470.51, ALogP 4.73, HBA 4, HBD 3, PSA 86.99, QED 0.37
Compound (SMILES): CCN1c2ncc(CCc3ccccc3C)cc2C(=O)N(C)c2cccnc21
InChIKey: JFFZDHWSXQDFFY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.47, ALogP 4.32, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)CCOc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: DAFOUBUJNBLQIH-GVLQVIKUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 428.49, ALogP 1.89, HBA 6, HBD 3, PSA 113.96, QED 0.53
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc(-n2ccnc2)c1
InChIKey: VZJXMGYNIYBWAK-PBBVDAKRSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane B2 production in rat whole blood.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 514.63, ALogP 5.19, HBA 8, HBD 1, PSA 89.18, QED 0.3
Compound (SMILES): CC(C)c1c(CCC(O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1-c1ccccc1.[Na+]
InChIKey: WERGMMBKKDZACS-HPPZVVPUSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of solubilized HMG-CoA reductase in rat liver.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.53, ALogP 4.93, HBA 4, HBD 3, PSA 82.69, QED 0.42
Compound (SMILES): Cc1c(CCC(O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1-c1ccccc1.[Na+]
InChIKey: RCHITBXBYQCYFN-IYZPEQFLSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of solubilized HMG-CoA reductase in rat liver.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 411.47, ALogP 4.11, HBA 4, HBD 3, PSA 82.69, QED 0.49
Compound (SMILES): O=C([O-])C[C@H](O)CC(O)COc1c(Cl)cc(Cl)cc1C(CCOc1ccc(F)cc1)c1ccc(F)cc1.[Na+]
InChIKey: WUHAAGMIOKYAEQ-LTLBKSJRSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 555.4, ALogP 5.84, HBA 5, HBD 3, PSA 96.22, QED 0.25
Compound (SMILES): CN1CCN(Cc2cc(Br)cc(C(=O)NO)c2N(C)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIKey: LGVIBWRSRHZDQG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 623.96, ALogP 4.59, HBA 7, HBD 2, PSA 102.42, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)CSc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: METZBKHOGNFONR-ASCMOBCVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 430.53, ALogP 2.21, HBA 6, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)C(C)Oc1cccc2cc(Br)ccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: HFRMGMUQOMNLHR-ISGSGWSNSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 507.38, ALogP 2.65, HBA 6, HBD 3, PSA 113.96, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(-n2ccnc2)c1
InChIKey: GHQJEBVTLZPJAL-KNTRCKAVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane B2 production in rat whole blood.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 367.41, ALogP 3.29, HBA 7, HBD 1, PSA 85.94, QED 0.66