lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](Cc1ccccc1)OC(=O)NN(C)C#N
InChIKey: VCANIUOBHBAPJH-LBPRGKRZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition constant against rat cathepsin K
Measurement: Ki = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 247.3, ALogP 2.06, HBA 4, HBD 1, PSA 65.36, QED 0.49
Compound (SMILES): CCNC(=O)Nc1nc2nc(NCCCCN(CC)CC)ncc2cc1-c1cc(OC)cc(OC)c1
InChIKey: CHYRHTDWXRVJMJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 495.63, ALogP 4.38, HBA 8, HBD 3, PSA 113.53, QED 0.3
Compound (SMILES): NC1N=CNc2c(CN3CC(O)C(CSc4ccccc4)C3)c[nH]c21
InChIKey: XVSWVJFTPOVCJR-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as equilibrium dissociation constant
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 357.48, ALogP 2.01, HBA 6, HBD 4, PSA 89.67, QED 0.61
Compound (SMILES): CCc1cc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1C
InChIKey: VEURHZYLLRSEGL-RHNCMZPLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro affinity for cloned rat metabotropic glutamate 5 receptors stably expressed on CHO cells determined in radioligand binding assay
Measurement: Ki = 2366 nM (pChEMBL 5.630000114440918)
Descriptors: MW 311.43, ALogP 4.49, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): Oc1nc2c(c3ccccc13)Cc1ccccc1-2
InChIKey: MOPKKHSEOPGEBJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Effective concentration against poly ADP-ribose polymerase-1 determined using the cell protection assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 233.27, ALogP 3.51, HBA 2, HBD 1, PSA 33.12, QED 0.5
Compound (SMILES): CCCC(CCC)N1CCn2nc(-c3ccc(Cl)cc3Cl)c3nc(C)cc1c32
InChIKey: AKLMUGFDGONMAA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.38, ALogP 6.5, HBA 4, HBD 0, PSA 33.95, QED 0.46
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C)c(C)n32)n(Cc2ccccc2)c1=O
InChIKey: OQLCMCFQKFYOAN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-ZM 241385 binding to human adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 2.21, HBA 6, HBD 1, PSA 77.09, QED 0.61
Compound (SMILES): OCCNc1ncnc2[nH]c(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: MPJYGQHMIFDQIN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin-dependent kinase 1 (CDK 1)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.39, ALogP 3.7, HBA 4, HBD 3, PSA 73.83, QED 0.52
Compound (SMILES): CN1CCN(CCCNc2cc3nc(N)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1
InChIKey: KAENRXVOSSXXKH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 445.4, ALogP 4.24, HBA 6, HBD 2, PSA 70.31, QED 0.55
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCOCc4ccccc4)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: ZXBIAWLOGMFTPF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 585.71, ALogP 6.19, HBA 7, HBD 2, PSA 114.91, QED 0.2
Compound (SMILES): CCOc1ccc(/C=C2\SC(=O)N(CCN)C2=O)cc1
InChIKey: NBJOUCGADPALIB-XFXZXTDPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Dissociation constant for ERK2 kinase
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 292.36, ALogP 2.08, HBA 5, HBD 1, PSA 72.63, QED 0.84
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)O)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: GYHJGEIRNKGBJT-UVJOBNTFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.39, ALogP 2.56, HBA 3, HBD 2, PSA 83.63, QED 0.84
Compound (SMILES): OCCCNc1cncc(-c2ncnc(Nc3ccc4c(c3)OCCO4)n2)c1
InChIKey: NDADSQVDVRXBPR-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 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 380.41, ALogP 2.24, HBA 9, HBD 3, PSA 114.31, QED 0.53
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(N)c(-c3ccccc3)cc2cn1
InChIKey: COMJNASTFFNZAX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 363.51, ALogP 4.41, HBA 5, HBD 2, PSA 67.07, QED 0.55
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCCO)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: PYUIBNGQBBAKFO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 481.6, ALogP 4.81, HBA 7, HBD 4, PSA 117.63, QED 0.31
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCCCOCc4ccccc4)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: FNVSXVGYMKNPGU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 615.78, ALogP 6.31, HBA 7, HBD 2, PSA 114.38, QED 0.23
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C(C)(C)C)cn32)n(Cc2ccccc2)c1=O
InChIKey: HSXKKRPCNBMEOM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-ZM 241385 binding to human adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.46, ALogP 2.89, HBA 6, HBD 1, PSA 77.09, QED 0.59
Compound (SMILES): CC(C)[C@H](C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1
InChIKey: LAMIXXKAWNLXOC-INIZCTEOSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Ac-LGK(TFA)-AMC as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 312.37, ALogP 3.18, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): CC(O)CNc1[nH]cnc2nc(-c3ccccc3)c(-c3ccccc3)c1-2
InChIKey: VBASHTSSQNDDAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin-dependent kinase 1 (CDK 1)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 344.42, ALogP 4.04, HBA 4, HBD 3, PSA 73.83, QED 0.51
Compound (SMILES): CN1CCCC1c1cc2ccccc2o1
InChIKey: UFURGWJSEGJTTD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membrane incubated for 3 hrs by scinitillation counting analysis
Measurement: Ki = 19430 nM (pChEMBL 4.710000038146973)
Descriptors: MW 201.27, ALogP 3.2, HBA 2, HBD 0, PSA 16.38, QED 0.7
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCCO)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: XCNNRVIIVZONIG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 511.62, ALogP 3.69, HBA 7, HBD 3, PSA 125.38, QED 0.46
Compound (SMILES): O=S(=O)(/C=C/c1cc(O)c(O)c(O)c1)CS(=O)(=O)/C=C/c1cc(O)c(O)c(O)c1
InChIKey: XNXJTMYPDIHLNJ-ZPUQHVIOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against integration of HIV-1 Integrase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 444.44, ALogP 1.35, HBA 10, HBD 6, PSA 189.66, QED 0.35
Compound (SMILES): COc1cc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2ccccc2)cc(C(C)=O)c1C(C)=O
InChIKey: YDQXLJSMQBODGF-WGDLNXRISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against integration of HIV-1 Integrase
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 462.55, ALogP 3.53, HBA 7, HBD 0, PSA 111.65, QED 0.52
Compound (SMILES): O=C(CCCN1CCOCC1)Nc1ccc2c(c1)Cc1c-2nc(O)c2ccccc12
InChIKey: XXXKQEXIEAANOA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Effective concentration against poly ADP-ribose polymerase-1 determined using the cell protection assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 403.48, ALogP 3.56, HBA 5, HBD 2, PSA 74.69, QED 0.53
Compound (SMILES): CCCSCC1CN(Cc2c[nH]c3c2NC=NC3N)CC1O
InChIKey: HHTAGMPJXNIAEC-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as equilibrium dissociation constant
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 323.47, ALogP 1.36, HBA 6, HBD 4, PSA 89.67, QED 0.59
Compound (SMILES): O=S(=O)(NCCCN1CCOCC1)c1cc2c(cc1F)-c1nc(O)c3ccccc3c1C2
InChIKey: QLEJHQWPVBZHON-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Effective concentration against poly ADP-ribose polymerase-1 determined using the cell protection assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 457.53, ALogP 2.65, HBA 6, HBD 2, PSA 91.76, QED 0.43
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCN
InChIKey: DLHLOYYQQGSXCC-DOFZRALJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.54, ALogP 5.63, HBA 3, HBD 1, PSA 52.32, QED 0.22
Compound (SMILES): CCN(CC)CCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3cc(OC)cc(OC)c3)cc2cn1
InChIKey: SADVQUINRBCGFP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 508.67, ALogP 5.38, HBA 7, HBD 3, PSA 100.64, QED 0.3
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3C4CC5CC(C4)CC3C5)cc1OC2(C)C
InChIKey: MONBOUGJEZMTMC-UXODFTBXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 2 of mouse spleen membranes
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 378.56, ALogP 6.54, HBA 2, HBD 1, PSA 29.46, QED 0.56
Compound (SMILES): CC(C)SCC1CN(Cc2c[nH]c3c2NC=NC3N)CC1O
InChIKey: ZAMSDCKJWFVBTO-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as equilibrium dissociation constant
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 323.47, ALogP 1.36, HBA 6, HBD 4, PSA 89.67, QED 0.66
Compound (SMILES): O=S(=O)(NCCCN1CCOCC1)c1ccc2c(c1)Cc1c-2nc(O)c2ccccc12
InChIKey: LTZVLHHIAUKGBP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in PARP inhibition assay kit
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 439.54, ALogP 2.51, HBA 6, HBD 2, PSA 91.76, QED 0.45
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)c1nc2ncccc2o1
InChIKey: DHIDQCCQFGXPGP-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 406.57, ALogP 7.55, HBA 4, HBD 0, PSA 55.99, QED 0.17
Compound (SMILES): O=S(=O)(/C=C/c1ccc(O)c(O)c1)CS(=O)(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: ZWYMHLMQJIRSFD-KQQUZDAGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against integration of HIV-1 Integrase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.44, ALogP 1.94, HBA 8, HBD 4, PSA 149.2, QED 0.53
Compound (SMILES): Nc1nc(Nc2cccc(Cl)c2)nc(-c2ccnc(NCCCO)c2)n1
InChIKey: GASCNUBLHQPAMW-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 = 1067 nM (pChEMBL 5.96999979019165)
Descriptors: MW 371.83, ALogP 2.71, HBA 8, HBD 4, PSA 121.87, QED 0.47
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(C)CC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: ABQSJCCISLWTEW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 535.69, ALogP 4.28, HBA 8, HBD 3, PSA 103.88, QED 0.35
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3c(Cl)cccc3Cl)cc2cn1
InChIKey: WLFMHNCEKPWCEA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 531.53, ALogP 7.06, HBA 5, HBD 3, PSA 82.18, QED 0.24
Compound (SMILES): CCNC(=O)Nc1nc2cc(NCCCCN(CC)CC)ncc2cc1-c1cc(OC)cc(OC)c1
InChIKey: QTMASMKMHNYBIC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 494.64, ALogP 4.99, HBA 7, HBD 3, PSA 100.64, QED 0.29
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCCN4CCOCC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: PGLZJHICUYCCJE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 550.7, ALogP 5.15, HBA 8, HBD 3, PSA 109.87, QED 0.28
Compound (SMILES): OCCCNc1cncc(-c2ncnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: RITLUZRZBLXNNE-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 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.48, ALogP 2.31, HBA 9, HBD 3, PSA 108.32, QED 0.48
Compound (SMILES): CCOCCCNC(=O)c1cc(NC(=O)Nc2cccc(Cl)c2)ccc1N(C)C
InChIKey: KTSSYRXXUBATJX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Predicted binding affinity for beta secretase by linear interaction energy continuum electrostatics
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 418.93, ALogP 4.21, HBA 4, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O
InChIKey: PYBPORWWSICOQW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 337.38, ALogP 1.91, HBA 6, HBD 1, PSA 77.09, QED 0.62
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCCCC1.O=C(O)C(F)(F)F
InChIKey: LSYKHZOLABRHPU-GUTACTQSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 397.49, ALogP 3, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(OC)nc21
InChIKey: YCQLAOZLNOWXCR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 (K103N/Y181C) mutant reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 hr at 37 degrees C
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 462.51, ALogP 3.86, HBA 7, HBD 1, PSA 105.09, QED 0.56
Compound (SMILES): CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(C(C)(C)C)cc3Cl)ccc2O1
InChIKey: HHBHDUVYOAOZPO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for PPAR-gamma
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 432.94, ALogP 5.65, HBA 4, HBD 1, PSA 64.99, QED 0.55
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: SDJKZQGULMYBGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of 0.4 nM [3H]ketanserin binding to Serotonin 5-HT2A receptor from rat brain cortex
Measurement: Ki = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 435.45, ALogP 2.57, HBA 5, HBD 0, PSA 53.09, QED 0.53
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)c4ccccc34)cc2C(=O)N(C)c2cccnc21
InChIKey: HVGMCKJBWSKKBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 (K103N/Y181C) mutant reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 hr at 37 degrees C
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 468.51, ALogP 4.7, HBA 6, HBD 1, PSA 95.86, QED 0.44
Compound (SMILES): CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)ccc2O1
InChIKey: CVHHHTQDCPXBGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for PPAR-gamma
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 474.86, ALogP 5.3, HBA 5, HBD 1, PSA 74.22, QED 0.47
Compound (SMILES): CC(C)(/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(O)CO)CCCCO
InChIKey: KPNVBWQBPOZTHS-YFQJOWIPSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibitory concentration against monoacylglycerol lipase
Measurement: IC50 ~ 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 422.61, ALogP 4.64, HBA 5, HBD 3, PSA 86.99, QED 0.17
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(-c4ccc(OC)cc4)cn32)n(Cc2ccccc2)c1=O
InChIKey: MOSPFLQQFAUCCI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-ZM 241385 binding to human adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 429.48, ALogP 3.27, HBA 7, HBD 1, PSA 86.32, QED 0.45
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)N1CCCC1)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: NOFCQOQRVXQPFU-SGIIKHNDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 427.5, ALogP 3.1, HBA 3, HBD 1, PSA 66.64, QED 0.8
Compound (SMILES): FC(F)(F)c1ccc(-c2noc(-c3sccc3Cl)n2)cn1
InChIKey: WBGHILJNPORNCB-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 331.71, ALogP 4.53, HBA 5, HBD 0, PSA 51.81, QED 0.69
Compound (SMILES): Clc1ccc(-c2noc(-c3sccc3Cl)n2)cn1
InChIKey: WANXSMAQHBOXBV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 298.15, ALogP 4.17, HBA 5, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)O
InChIKey: BDWVJQLEYVUBNR-QHBRNMCNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against human Cathepsin D
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 616.71, ALogP -1.81, HBA 9, HBD 9, PSA 280.34, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SEJYUEISOCTKKB-SABPYFDQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against human Cathepsin D
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 919.04, ALogP -1.35, HBA 12, HBD 12, PSA 375.84, QED 0.05
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(C(F)(F)F)cc1
InChIKey: GVSHHAFALNJOOR-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective concentration against human PPARgamma expressed in HepG2 cells
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 310.27, ALogP 3.78, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): COc1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: TZDPFLXVSPNOLW-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective concentration against human PPARgamma expressed in HepG2 cells
Measurement: EC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 272.3, ALogP 2.77, HBA 3, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): C[N+]1(C)[C@H](/C=C/c2ccccc2)CCC[C@@H]1/C=C/c1ccccc1.[I-]
InChIKey: QCKUBSRAOIGPSY-LBYBYUCNSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 318.48, ALogP 5.41, HBA 0, HBD 0, PSA 0, QED 0.66
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CC(c2ccccc2)=C3)n(Cc2ccccc2)c1=O
InChIKey: ULFOXVWHSODZOV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 398.47, ALogP 3.37, HBA 6, HBD 0, PSA 61.82, QED 0.52
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc2c(c1)-c1nc(O)c3ccccc3c1C2
InChIKey: GEWVMOXUEAAXPD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in PARP inhibition assay kit
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 375.43, ALogP 2.78, HBA 5, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): C[C@@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1
InChIKey: DKYWVDODHFEZIM-LLVKDONJSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.29, ALogP 3.11, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): CCC(SCCc1c(CO)oc2c(OCC(=O)O)cccc12)(c1ccccc1)c1ccccc1
InChIKey: ANAJKRIABHPZSH-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]SQ-29,548 binding to thromboxane A2 receptors (TP) of human platelet membrane
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 476.59, ALogP 6.02, HBA 5, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): CON(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: CEGQBPRPWLXVPH-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.46, ALogP 2.49, HBA 4, HBD 1, PSA 75.87, QED 0.73
Compound (SMILES): FC(F)(F)c1ccc(-c2noc(-c3sccc3Cl)n2)cc1
InChIKey: PDJHJNIKXHBBMQ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 330.72, ALogP 5.14, HBA 4, HBD 0, PSA 38.92, QED 0.65
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: NKKJIOSARRJUAJ-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV in presence of 15% human serum
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 401.46, ALogP 2.56, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: JJJBVNGHJNHOOJ-BOKRKPFNSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 419.45, ALogP 2.7, HBA 3, HBD 1, PSA 66.64, QED 0.81
Compound (SMILES): O=C(O)COc1cccc2c(CCCSC(c3ccccc3)c3ccccc3)coc12
InChIKey: VGCNWPGNHRONEY-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]SQ-29,548 binding to thromboxane A2 receptors (TP) of human platelet membrane
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 432.54, ALogP 6.35, HBA 4, HBD 1, PSA 59.67, QED 0.3
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](Cn1cnnn1)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: YDIRSUGWDVKQQV-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.44, ALogP 2.16, HBA 6, HBD 1, PSA 89.93, QED 0.67
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: CEPQCJFDTGQKDN-INIZCTEOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase at 37 degree C pH 7.4
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 455.47, ALogP 1.45, HBA 6, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): C[N+]1(C)[C@H](/C=C/c2ccccc2)CCC[C@H]1/C=C/c1ccccc1.[I-]
InChIKey: QCKUBSRAOIGPSY-NFVLQVRBSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 318.48, ALogP 5.41, HBA 0, HBD 0, PSA 0, QED 0.66
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1
InChIKey: AIJDWAIGSZBDMN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration for Steroid receptor coactivator-1 (SRC1) recruitment to human LXRbeta (Liver X receptor)
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 370.41, ALogP 4.09, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): CCOP(=O)(c1ccc(C)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: USYXNFCQBGQYRW-QOBPCVTDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition constant for human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 374.38, ALogP 2.78, HBA 4, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc2ccccc2c1
InChIKey: GVMPFDAQXKKAHY-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective concentration against human PPARgamma expressed in HepG2 cells
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 292.33, ALogP 3.91, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): O=C(O)COc1cccc2c(CCSC(c3ccccc3)(c3ccccc3)C(F)(F)F)c(CO)oc12
InChIKey: UQAGCAUWYZNISV-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]SQ-29,548 binding to thromboxane A2 receptors (TP) of human platelet membrane
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 516.54, ALogP 6.17, HBA 5, HBD 2, PSA 79.9, QED 0.26
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCSC1.O=C(O)C(F)(F)F
InChIKey: WGFKSBGMAMLXIJ-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 401.51, ALogP 2.52, HBA 4, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: ZXHAIOXNVXLXCV-OCIDDWSYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.48, ALogP 2.51, HBA 4, HBD 1, PSA 90.43, QED 0.82
Compound (SMILES): COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: RWIXFHUXVURZCZ-SSTWWWIQSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase-mediated conversion of [3H]E1S to E1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 381.49, ALogP 2.49, HBA 5, HBD 2, PSA 98.85, QED 0.84
Compound (SMILES): O=S(=O)(c1cc2c(cc1F)-c1nc(O)c3ccccc3c1C2)n1ccnc1
InChIKey: LLBWIKDWKSJTFU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Effective concentration against poly ADP-ribose polymerase-1 determined using the cell protection assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 381.39, ALogP 3.08, HBA 6, HBD 1, PSA 85.08, QED 0.51
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCOCC1.O=C(O)C(F)(F)F
InChIKey: QVAYMFRKRLYYBB-FKLPMGAJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 399.47, ALogP 1.85, HBA 4, HBD 1, PSA 75.87, QED 0.83
Compound (SMILES): CCN(CC)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: VNMZRJBJBCJYAO-SGIIKHNDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 429.51, ALogP 3.34, HBA 3, HBD 1, PSA 66.64, QED 0.73
Compound (SMILES): CNC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: COJVQCUDQVAVQA-YOTVLOEGSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.43, ALogP 2.22, HBA 3, HBD 2, PSA 75.43, QED 0.83
Compound (SMILES): FC(F)(F)c1cccc(-c2noc(-c3sccc3Cl)n2)c1
InChIKey: DLDDJYOIHGXTOV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 330.72, ALogP 5.14, HBA 4, HBD 0, PSA 38.92, QED 0.65
Compound (SMILES): Clc1ccc(-c2noc(-c3sccc3Cl)n2)cc1Cl
InChIKey: QVTGACQBGLBVLV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 331.61, ALogP 5.43, HBA 4, HBD 0, PSA 38.92, QED 0.63
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(C)nc21
InChIKey: VVGYTKPWIXNEOX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 (K103N/Y181C) mutant reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 hr at 37 degrees C
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 446.51, ALogP 4.16, HBA 6, HBD 1, PSA 95.86, QED 0.61
Compound (SMILES): CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(CC(C)(C)C)cc3Cl)ccc2O1
InChIKey: SGOMNGUCMIYNTA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for PPAR-gamma
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 446.97, ALogP 5.94, HBA 4, HBD 1, PSA 64.99, QED 0.48
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCN1CCN(c2ccccn2)CC1
InChIKey: QOFWCJWEWVROMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of 0.4 nM [3H]ketanserin binding to Serotonin 5-HT2A receptor from rat brain cortex
Measurement: Ki = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 368.44, ALogP 0.94, HBA 6, HBD 0, PSA 65.98, QED 0.57
Compound (SMILES): O=C(C(=O)c1ccccc1)c1ccccc1
InChIKey: WURBFLDFSFBTLW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 210.23, ALogP 2.75, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): O=C(c1cccs1)C(O)c1cccs1
InChIKey: OGWZIOZTPNLTCR-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 224.31, ALogP 2.73, HBA 4, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): O=S(=O)([O-])c1ccc2c(c1)Cc1c-2nc(O)c2ccccc12.[Na+]
InChIKey: BJDIKZFNYGQVNH-UHFFFAOYSA-M
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Effective concentration against poly ADP-ribose polymerase-1 determined using the cell protection assay
Measurement: EC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 313.33, ALogP 2.76, HBA 4, HBD 2, PSA 87.49, QED 0.53
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CC(CC)=C3)n(Cc2ccccc2)c1=O
InChIKey: VRCZHWKFFVQSEO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-ZM 241385 binding to human adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 2.63, HBA 6, HBD 0, PSA 61.82, QED 0.71
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O
InChIKey: QHMBSVQNZZTUGM-ZWKOTPCHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 314.47, ALogP 5.85, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): CCCCCCCn1cc2c(N)ncnc2n1
InChIKey: ZAXCNLRZRWVQML-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant His-tagged VEGFR2 assessed as infrared absorption
Measurement: Ki = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 233.32, ALogP 2.38, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CCCCNC(=O)[C@@H](NC(=O)[C@@H]1C(=O)N(CC)C[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
InChIKey: LJQSJZUBYZIPHW-OVNATMPLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against human Cathepsin D
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 713, ALogP 1.82, HBA 8, HBD 6, PSA 186.04, QED 0.07
Compound (SMILES): CCCCNC(=O)[C@@H](NC(=O)[C@H]1[C@H]([C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)CC(=O)N1C)C(C)C
InChIKey: PLLLMPIFDXSMBW-LPSPMJPZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against human Cathepsin D
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 698.97, ALogP 1.57, HBA 8, HBD 6, PSA 186.04, QED 0.1
Compound (SMILES): CCCCNC(=O)[C@@H](NC(=O)[C@@H]1OCC[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
InChIKey: JDHQSWMNLJMUKT-VJSPYQHWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against human Cathepsin D
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 671.95, ALogP 2.13, HBA 8, HBD 6, PSA 174.96, QED 0.1
Compound (SMILES): FC(F)(F)Oc1ccc(-c2noc(-c3sccc3Cl)n2)cc1
InChIKey: VQJZUMHDYQXTTI-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 346.72, ALogP 5.02, HBA 5, HBD 0, PSA 48.15, QED 0.67
Compound (SMILES): COc1ccc(-c2noc(-c3sccc3Cl)n2)cc1
InChIKey: XHKKPCUXEOJBSX-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 292.75, ALogP 4.13, HBA 5, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): FC(F)(F)c1ccc(-c2noc(-c3occc3Br)n2)nc1
InChIKey: SYMWZIQCLDZKKV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 360.09, ALogP 4.17, HBA 5, HBD 0, PSA 64.95, QED 0.69
Compound (SMILES): CC(c1ccccc1)(c1ccccc1)S(=O)(=O)CCc1c(CO)oc2c(OCC(=O)O)cccc12
InChIKey: MBZZAZPECJKQCO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]SQ-29,548 binding to thromboxane A2 receptors (TP) of human platelet membrane
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 494.57, ALogP 4.31, HBA 6, HBD 2, PSA 114.04, QED 0.34
Compound (SMILES): CN(C)NC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: GZUKLFKXERSHHE-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.47, ALogP 2.07, HBA 4, HBD 2, PSA 78.67, QED 0.71
Compound (SMILES): CN[C@@H](CCCCCCc1ccccc1)CCc1ccccc1
InChIKey: SJILKILFLSZWID-QFIPXVFZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 309.5, ALogP 5.4, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): CN[C@H](CCCCCCc1ccccc1)CCc1ccccc1
InChIKey: SJILKILFLSZWID-JOCHJYFZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 309.5, ALogP 5.4, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): Nc1ccc2c(c1)Cc1c-2nc(O)c2ccccc12
InChIKey: BIBLEFNXUYTZIB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Effective concentration against poly ADP-ribose polymerase-1 determined using the cell protection assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 248.28, ALogP 3.09, HBA 3, HBD 2, PSA 59.14, QED 0.47
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc2c(c1)Cc1c-2nc(O)c2ccccc12
InChIKey: PAWPYIRHUFVTHJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Effective concentration against poly ADP-ribose polymerase-1 determined using the cell protection assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 468.53, ALogP 4.41, HBA 5, HBD 2, PSA 68.7, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: RNDOBIYDOQJUSG-NIEJSUMHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against human Cathepsin D
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 586.8, ALogP 1.67, HBA 7, HBD 6, PSA 173.93, QED 0.15
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@H]1CC(=O)C[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: GPLMKVIDPMVWFS-SAEJZUBTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against human Cathepsin D
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 600.78, ALogP 0.85, HBA 8, HBD 6, PSA 191, QED 0.14
Compound (SMILES): O=[N+]([O-])c1ccc(-c2noc(-c3occc3Cl)n2)cc1
InChIKey: VAJJDOMFYBTINV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 291.65, ALogP 3.56, HBA 6, HBD 0, PSA 95.2, QED 0.54
Compound (SMILES): Clc1ccc(-c2noc(-c3occc3Br)n2)cc1
InChIKey: XJAWNFCAHCKUCE-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 325.55, ALogP 4.41, HBA 4, HBD 0, PSA 52.06, QED 0.7
Compound (SMILES): CCCCCCCCCCn1cc2c(N)ncnc2n1
InChIKey: OMENAFKETKJPHL-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory constant against bovine spleen Adenosine deaminase
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 275.4, ALogP 3.55, HBA 5, HBD 1, PSA 69.62, QED 0.71
Compound (SMILES): O=C(O)COc1cccc2c(CSCC(c3ccccc3)c3ccccc3)coc12
InChIKey: QAMJPTABDUNWIG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]SQ-29,548 binding to thromboxane A2 receptors (TP) of human platelet membrane
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 418.51, ALogP 5.96, HBA 4, HBD 1, PSA 59.67, QED 0.36
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC(F)(F)C1.O=C(O)C(F)(F)F
InChIKey: KKKFCCNALQNDDX-APTPAJQOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 405.42, ALogP 2.47, HBA 3, HBD 1, PSA 66.64, QED 0.83
Compound (SMILES): Clc1ccc(-c2noc(-c3occc3Cl)n2)nc1
InChIKey: HBEGOHSMVWAPMK-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 282.09, ALogP 3.7, HBA 5, HBD 0, PSA 64.95, QED 0.72
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(Br)c(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: LCTDWKXSEKLVNB-JPVZDGGYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human MCF7 cells using [3H]E1S as substrate after 20 hrs by scintillation spectrometry
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 428.35, ALogP 3.46, HBA 4, HBD 1, PSA 86.46, QED 0.78
Compound (SMILES): O=C(O)COc1cccc2c(CCCSCCC(c3ccccc3)c3ccccc3)coc12
InChIKey: XGEZAYLQGHBZBR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]SQ-29,548 binding to thromboxane A2 receptors (TP) of human platelet membrane
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 460.6, ALogP 6.78, HBA 4, HBD 1, PSA 59.67, QED 0.24
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(Cc4ccc(C)cc4)C3=CC[C@@]21C
InChIKey: NSUUUQRFPXZFLI-ZPCMSWJYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonistic activity against 5 nM Dexamethasone induced glucocorticoid receptor mediated alkaline phosphatase activity
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 414.59, ALogP 5.72, HBA 2, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(Br)c(OCC(=O)O)c2)cc1)Cc1ccc(F)cc1F
InChIKey: CFZKPYJJGYQRFD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonistic activity against 5 nM Dexamethasone induced glucocorticoid receptor mediated alkaline phosphatase activity
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 661.52, ALogP 6.87, HBA 6, HBD 2, PSA 105.17, QED 0.17
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(Cl)c(OCC(=O)O)c2)cc1)Cc1ccc(F)cc1F
InChIKey: USLSTEHVCOVPEK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonistic activity against 5 nM Dexamethasone induced glucocorticoid receptor mediated alkaline phosphatase activity
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 617.07, ALogP 6.76, HBA 6, HBD 2, PSA 105.17, QED 0.18
Compound (SMILES): O=C(O)COc1cccc2c(CCSC(c3ccccc3)c3ccccc3)c(CO)oc12
InChIKey: PXFUYKMANFDTAA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]SQ-29,548 binding to thromboxane A2 receptors (TP) of human platelet membrane
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 448.54, ALogP 5.45, HBA 5, HBD 2, PSA 79.9, QED 0.34