lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1
InChIKey: PZYJPOPJUOPKCU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA dependent DNA polymerase activity of HIV1 recombinant reverse transcriptase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 336.8, ALogP 2.84, HBA 4, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): COc1cc2c(cc1CN1CCC(O)CC1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: SWNMYCCESFIDML-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 467.57, ALogP 4.99, HBA 5, HBD 3, PSA 81.61, QED 0.34
Compound (SMILES): COc1cc2c(cc1C(=O)N[C@H]1CC[C@H](O)CC1)C(C)(C)c1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: LUUBZSSWAIDDAU-AFARHQOCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 523.63, ALogP 5.8, HBA 5, HBD 4, PSA 107.47, QED 0.26
Compound (SMILES): COc1cc2c(cc1C(=O)NCc1ccccn1)Cc1c(-c3ccc(-c4ccc(O)c(F)c4)cc3)n[nH]c1-2
InChIKey: GEPIJNOQIMTAMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 506.54, ALogP 5.49, HBA 5, HBD 3, PSA 100.13, QED 0.28
Compound (SMILES): COc1cc2c(cc1C(=O)NCc1ccccn1)Cc1c(-c3ccc(-c4ccc(O)c(C#N)c4)cc3)n[nH]c1-2
InChIKey: BUHXWVNKDCRSGV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 9091 nM (pChEMBL 5.039999961853027)
Descriptors: MW 513.56, ALogP 5.23, HBA 6, HBD 3, PSA 123.92, QED 0.28
Compound (SMILES): COc1cc2c(cc1CN1CCN(C)CC1)Cc1c(-c3ccc(-c4ccc(O)c(F)c4)cc3)n[nH]c1-2
InChIKey: OKZVFXHUQZQGPK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 484.58, ALogP 4.92, HBA 5, HBD 2, PSA 64.62, QED 0.37
Compound (SMILES): COc1cc2c(cc1CN1CCN(C)CC1)Cc1c(-c3ccc(-c4ccc(O)c(C#N)c4)cc3)n[nH]c1-2
InChIKey: HGQOPAMOCLATRZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.6, ALogP 4.65, HBA 6, HBD 2, PSA 88.41, QED 0.37
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(N)=O)C1CCCCC1
InChIKey: UPTBAQYFWWXHPB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 453.57, ALogP 3.63, HBA 6, HBD 2, PSA 110.32, QED 0.57
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O)C1CCCCC1
InChIKey: NSSNPHNDZBWWAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 447.54, ALogP 3.57, HBA 5, HBD 2, PSA 110.32, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2nc3cc(C(=O)N(C)C4CCCCC4)ccc3n2CCC(N)=O)cc1
InChIKey: VYOIHSHYYYZOMA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 477.57, ALogP 3.58, HBA 6, HBD 2, PSA 119.55, QED 0.51
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](NC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2n1C)c1ccccc1
InChIKey: TUOSYWCFRFNJBS-BHVANESWSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 674.72, ALogP 8.25, HBA 4, HBD 2, PSA 83.44, QED 0.16
Compound (SMILES): Nc1nc[nH]n1
InChIKey: KLSJWNVTNUYHDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 84.08, ALogP -0.61, HBA 3, HBD 2, PSA 67.59, QED 0.44
Compound (SMILES): COc1cc2ccnc3c2c(c1OC)NC=C3
InChIKey: IVXSXOFPZFVZTM-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF2alpha in human 786-0 cells expressing truncated HIF1alpha assessed as reduction in luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.25, ALogP 2.65, HBA 4, HBD 1, PSA 43.38, QED 0.86
Compound (SMILES): COc1cc(OCC(=O)O)c(C)cc1SCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: ONKOHQZZVMTPOM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 492.52, ALogP 6.36, HBA 5, HBD 1, PSA 64.99, QED 0.33
Compound (SMILES): Cc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)ccc1OCC(=O)O
InChIKey: YJRSXDGYNINSJU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HepG2 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 462.49, ALogP 6.35, HBA 4, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): Cc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c(Cl)cc1OCC(=O)O
InChIKey: XXXMKMSHRBZEPM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HepG2 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 496.93, ALogP 7, HBA 4, HBD 1, PSA 55.76, QED 0.32
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c1CCCO2
InChIKey: CUOCCHDGPRTEAX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HepG2 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 504.53, ALogP 6.37, HBA 5, HBD 1, PSA 64.99, QED 0.34
Compound (SMILES): Cc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c(c1OCC(=O)O)CCCO2
InChIKey: KOEHFAAAJFPVKP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HepG2 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.55, ALogP 6.67, HBA 5, HBD 1, PSA 64.99, QED 0.32
Compound (SMILES): Cc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c(c1OCC(=O)O)CCC2
InChIKey: RWRTYMGJKGDYLQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HepG2 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.55, ALogP 6.84, HBA 4, HBD 1, PSA 55.76, QED 0.32
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c1CCC2
InChIKey: IVINVXPMKZERSK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HepG2 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 488.53, ALogP 6.53, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3ccc(Cl)cc3)cc2)c2c1CCC2
InChIKey: PUTRDWOXGQZTNK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HepG2 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 454.98, ALogP 6.16, HBA 4, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): COc1ccc(COc2ccc(CSc3ccc(OCC(=O)O)c4c3CCC4)cc2)cc1
InChIKey: BONGLINICVKANL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HepG2 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 450.56, ALogP 5.52, HBA 5, HBD 1, PSA 64.99, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(COc2ccc(CSc3ccc(OCC(=O)O)c4c3CCC4)cc2)cc1
InChIKey: SNUCWTMFDGLTCI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HepG2 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 476.64, ALogP 6.81, HBA 4, HBD 1, PSA 55.76, QED 0.34
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3ccccc3)cc2)c2c1CCC2
InChIKey: XWYVNCGVZFRLFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HepG2 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 420.53, ALogP 5.51, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3cc(Cl)ccc3Cl)cc2)c2c1CCC2
InChIKey: JPCMVIVXKCMDJB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HepG2 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 489.42, ALogP 6.82, HBA 4, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3ccc(F)cc3)cc2)c2c1CCC2
InChIKey: AXULCJXNLKWOCT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HepG2 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 438.52, ALogP 5.65, HBA 4, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3ccc(F)cc3C(F)(F)F)cc2)c2c1CCC2
InChIKey: PIWIBUHURPMRHK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HepG2 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 506.52, ALogP 6.67, HBA 4, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): O=C(O)COc1ccc(SCc2cc(F)ccc2OCc2ccc(C(F)(F)F)cc2)c2c1CCC2
InChIKey: OKTZSQCGQXXCKS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HepG2 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 506.52, ALogP 6.67, HBA 4, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): O=C(O)COc1ccc(SCc2ccccc2OCc2ccc(C(F)(F)F)cc2)c2c1CCC2
InChIKey: UQDCLZWSSZJCMF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HepG2 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 488.53, ALogP 6.53, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(F)cc2OCc2ccc(C(F)(F)F)cc2)c2c1CCC2
InChIKey: QNQHQOYJFFIDLN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 506.52, ALogP 6.67, HBA 4, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): O=C(O)COc1ccc(SCc2cccc(F)c2OCc2ccc(C(F)(F)F)cc2)c2c1CCC2
InChIKey: NSJSTGUEUJRILC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA assay
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 506.52, ALogP 6.67, HBA 4, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): O=C(O)COc1ccc(SCc2c(F)cccc2OCc2ccc(C(F)(F)F)cc2)c2c1CCC2
InChIKey: CDKVMZDUGNDTMQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HepG2 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 506.52, ALogP 6.67, HBA 4, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): C#Cc1cccnc1
InChIKey: CLRPXACRDTXENY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 103.12, ALogP 1.06, HBA 1, HBD 0, PSA 12.89, QED 0.45
Compound (SMILES): COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIKey: WZZIQHIQMWJNLU-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Activity at human bradykinin B1 receptor assessed as inhibition of Des-arg kallidin-induced increase of cytosolic calcium in CHO cells by FLIPR
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 486.85, ALogP 4.32, HBA 4, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)S1
InChIKey: BKUMVXIXUVYKDQ-GHXNOFRVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 349.39, ALogP 1.73, HBA 6, HBD 3, PSA 126.25, QED 0.73
Compound (SMILES): N=C1NC(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S1
InChIKey: CZZAPCPWFCGOCC-GHXNOFRVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 315.31, ALogP 2.99, HBA 6, HBD 2, PSA 109.23, QED 0.51
Compound (SMILES): COC(=O)c1cc(Cl)ccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIKey: JOOPGWJCCMFRGZ-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 486.85, ALogP 4.32, HBA 4, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): C[C@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)N1CCN(C)CC1)n2C)c1ccccc1
InChIKey: YORQISSGMDZWMJ-SFHVURJKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by kinase-Glo luminescent assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 495.59, ALogP 3.26, HBA 9, HBD 1, PSA 97, QED 0.4
Compound (SMILES): COC(=O)c1ccc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIKey: OPRCRZMOKSGFEB-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 486.85, ALogP 4.32, HBA 4, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): N=C1NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S1
InChIKey: JLRKRQCTYQGDKJ-GHXNOFRVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 314.32, ALogP 2.78, HBA 5, HBD 3, PSA 103.39, QED 0.76
Compound (SMILES): Cc1noc(-c2ccc(Cl)cc2-c2ccc([C@@H](C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)c(F)c2)n1
InChIKey: RGRZIBQGWGGRBB-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 510.88, ALogP 4.89, HBA 5, HBD 2, PSA 97.12, QED 0.46
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2-c2ccc([C@@H](C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)c(F)c2)no1
InChIKey: POJZISRDDSYGLT-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 510.88, ALogP 4.89, HBA 5, HBD 2, PSA 97.12, QED 0.46
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1
InChIKey: FJJJERLTHDXEPT-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 363.42, ALogP 1.99, HBA 6, HBD 3, PSA 112.26, QED 0.72
Compound (SMILES): CONC(=O)c1cc2c(N[C@@H](C)c3ccccc3)nc(-n3cnc4ccncc43)nc2n1C
InChIKey: VKQLWIKRVRNIRP-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by kinase-Glo luminescent assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 442.48, ALogP 3.17, HBA 9, HBD 2, PSA 111.78, QED 0.39
Compound (SMILES): CN(C)CCNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1
InChIKey: BIUSOGXDWCLKOI-WJDWOHSUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 420.52, ALogP 1.93, HBA 7, HBD 3, PSA 115.5, QED 0.59
Compound (SMILES): C[C@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)NCCN(C)C)n2C)c1ccccc1
InChIKey: PIVJMAKIXQYHOB-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by kinase-Glo luminescent assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 483.58, ALogP 3.17, HBA 9, HBD 2, PSA 105.79, QED 0.35
Compound (SMILES): N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)o2)S1
InChIKey: UDDCMASGEGKOHK-WJDWOHSUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 418.5, ALogP 1.68, HBA 7, HBD 3, PSA 115.5, QED 0.65
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)ccc2-c2nnn(C)n2)cc1F
InChIKey: WSAPABRQSFXKRZ-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 510.88, ALogP 3.72, HBA 6, HBD 2, PSA 101.8, QED 0.49
Compound (SMILES): N=C1NC(=O)/C(=C/c2ccc(-c3ccc(C(N)=O)cc3)o2)S1
InChIKey: NZUWPUWPWYAAFJ-GHXNOFRVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 313.34, ALogP 2.18, HBA 5, HBD 3, PSA 109.18, QED 0.75
Compound (SMILES): C[C@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)NS(C)(=O)=O)n2C)c1ccccc1
InChIKey: PFVBQDGXJUNELS-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by kinase-Glo luminescent assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 490.55, ALogP 2.56, HBA 10, HBD 2, PSA 136.69, QED 0.37
Compound (SMILES): COC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIKey: CTTRNBSBIYRLLN-SNVBAGLBSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in rat CNS
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 521.29, ALogP 4.97, HBA 4, HBD 2, PSA 84.5, QED 0.42
Compound (SMILES): C[C@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)NCCCN1CCOCC1)n2C)c1ccccc1
InChIKey: MXWHTSIBOUKPHF-FQEVSTJZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by kinase-Glo luminescent assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 539.64, ALogP 3.33, HBA 10, HBD 2, PSA 115.02, QED 0.27
Compound (SMILES): N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)c(C(F)(F)F)c3)o2)S1
InChIKey: RGVVHQNJKUNSFQ-WDZFZDKYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 417.39, ALogP 2.75, HBA 6, HBD 3, PSA 126.25, QED 0.66
Compound (SMILES): C[C@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)N1CCOCC1)n2C)c1ccccc1
InChIKey: MTKCYOINNNUGKU-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by kinase-Glo luminescent assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 482.55, ALogP 3.35, HBA 9, HBD 1, PSA 102.99, QED 0.41
Compound (SMILES): C[C@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)NCCCn1ccnc1)n2C)c1ccccc1
InChIKey: GJXKBHVQEUJUGU-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by kinase-Glo luminescent assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 520.6, ALogP 3.89, HBA 10, HBD 2, PSA 120.37, QED 0.28
Compound (SMILES): COC(=O)c1c(F)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIKey: FISOJWXCEZIQPU-SNVBAGLBSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 504.84, ALogP 4.46, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): COCCNC(=O)c1cc2c(N[C@@H](C)c3ccccc3)nc(-n3cnc4ccncc43)nc2n1C
InChIKey: NMFYXMHYCDPDBI-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by kinase-Glo luminescent assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 470.54, ALogP 3.25, HBA 9, HBD 2, PSA 111.78, QED 0.33
Compound (SMILES): N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)c(Cl)c3)o2)S1
InChIKey: AWYIDZJUHWGVPJ-WDZFZDKYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 383.84, ALogP 2.39, HBA 6, HBD 3, PSA 126.25, QED 0.7
Compound (SMILES): COC[C@H](C)Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)N1CCN(C)CC1)n2C
InChIKey: SXSFJPFPADZTNN-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by kinase-Glo luminescent assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 463.55, ALogP 1.54, HBA 10, HBD 1, PSA 106.23, QED 0.46
Compound (SMILES): COc1ccc(Cl)c(Nc2nc(-n3cnc4ccncc43)nc3c2cc(C(=O)N2CCN(C)CC2)n3C)c1
InChIKey: VZJQVOZCBLRROZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by kinase-Glo luminescent assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 532.01, ALogP 3.5, HBA 10, HBD 1, PSA 106.23, QED 0.37
Compound (SMILES): C/C(=C1/SC(=N)NC1=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: AKFVRSQELXTCFW-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 363.42, ALogP 2.12, HBA 6, HBD 3, PSA 126.25, QED 0.72
Compound (SMILES): C[C@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)N1CCN(C)CC1)n2C)C(C)(C)O
InChIKey: OOFLZIIXCQFQOK-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by kinase-Glo luminescent assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 477.57, ALogP 1.66, HBA 10, HBD 2, PSA 117.23, QED 0.45
Compound (SMILES): C[C@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)NS(=O)(=O)c1ccccc1)n2C)c1ccccc1
InChIKey: YMMDELZWPXRMGE-SFHVURJKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by kinase-Glo luminescent assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 552.62, ALogP 3.99, HBA 10, HBD 2, PSA 136.69, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)o2)cc1
InChIKey: JNPRTUHVCHGFHJ-GHXNOFRVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 350.38, ALogP 1.92, HBA 6, HBD 2, PSA 119.47, QED 0.82
Compound (SMILES): CN1CCN(C(=O)c2cc3c(NC(C)(C)C)nc(-n4cnc5ccncc54)nc3n2C)CC1
InChIKey: FYQQKGXVWKPQPL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by kinase-Glo luminescent assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.55, ALogP 2.3, HBA 9, HBD 1, PSA 97, QED 0.51
Compound (SMILES): C[C@@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)N1CCN(C)CC1)n2C)c1ccccc1
InChIKey: YORQISSGMDZWMJ-GOSISDBHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by kinase-Glo luminescent assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 495.59, ALogP 3.26, HBA 9, HBD 1, PSA 97, QED 0.4
Compound (SMILES): CN1CCN(C(=O)c2cc3c(NCc4ccccc4F)nc(-n4cnc5ccncc54)nc3n2C)CC1
InChIKey: KKXMMGZDHJEHEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by kinase-Glo luminescent assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 499.55, ALogP 2.84, HBA 9, HBD 1, PSA 97, QED 0.4
Compound (SMILES): NC(N)=NC(=O)c1oc(-c2ccccc2)cc1N
InChIKey: FQAUWFQVTLTRCA-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 244.25, ALogP 0.94, HBA 3, HBD 3, PSA 120.63, QED 0.54
Compound (SMILES): NC(N)=NC(=O)c1oc(-c2ccccc2F)cc1N
InChIKey: OIPAPGMWYPRIPA-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 262.24, ALogP 1.08, HBA 3, HBD 3, PSA 120.63, QED 0.55
Compound (SMILES): Cc1ccccc1-c1cc(N)c(C(=O)N=C(N)N)o1
InChIKey: RDDKUIQGVPCAIQ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 258.28, ALogP 1.25, HBA 3, HBD 3, PSA 120.63, QED 0.55
Compound (SMILES): COc1ccccc1-c1cc(N)c(C(=O)N=C(N)N)o1
InChIKey: JBTUCGSDLFGMNG-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 274.28, ALogP 0.95, HBA 4, HBD 3, PSA 129.86, QED 0.56
Compound (SMILES): CCOC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIKey: NDUITOJEZKAZBB-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 535.32, ALogP 5.36, HBA 4, HBD 2, PSA 84.5, QED 0.37
Compound (SMILES): NC(N)=NC(=O)c1oc(-c2cccc(F)c2)cc1N
InChIKey: MOZGLRKRGKZGSC-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 262.24, ALogP 1.08, HBA 3, HBD 3, PSA 120.63, QED 0.55
Compound (SMILES): Cc1cc(N)c2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1
InChIKey: UWMQPYVHFSVPRM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 299.28, ALogP 2.47, HBA 6, HBD 4, PSA 116.92, QED 0.4
Compound (SMILES): NC(N)=NC(=O)c1oc(-c2cccc(Cl)c2)cc1N
InChIKey: TZYBYWCKBFCHHR-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 278.7, ALogP 1.6, HBA 3, HBD 3, PSA 120.63, QED 0.57
Compound (SMILES): CCN(CC)c1cc(C)cc2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12
InChIKey: KLBPVYAMTJCVSW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.39, ALogP 3.73, HBA 6, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): Cc1cccc(-c2cc(N)c(C(=O)N=C(N)N)o2)c1
InChIKey: NUJQFZFLIHNQPQ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 258.28, ALogP 1.25, HBA 3, HBD 3, PSA 120.63, QED 0.55
Compound (SMILES): Cc1cc(N2CCCC2)c2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1
InChIKey: RMLDMCRTWNEELE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 353.37, ALogP 3.49, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): Cc1cc(N2CCCCC2)c2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1
InChIKey: PQIBENCOUWMQIQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 367.4, ALogP 3.88, HBA 6, HBD 3, PSA 94.14, QED 0.6
Compound (SMILES): NC(N)=NC(=O)c1oc(-c2cc(F)ccc2F)cc1N
InChIKey: RKHCMRGHPBVXLV-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 280.23, ALogP 1.22, HBA 3, HBD 3, PSA 120.63, QED 0.56
Compound (SMILES): Cc1cc(N2CCN(C)CC2)c2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1
InChIKey: ZXVMJYMFJTYFQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 382.42, ALogP 2.64, HBA 7, HBD 3, PSA 97.38, QED 0.59
Compound (SMILES): Cc1nc(-c2c(Cl)cc(Cl)cc2-c2ccc([C@@H](C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)c(F)c2)no1
InChIKey: JBTKHVZFFYJONU-SNVBAGLBSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 545.32, ALogP 5.55, HBA 5, HBD 2, PSA 97.12, QED 0.4
Compound (SMILES): Cc1cc(N2CCCC2=O)c2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1
InChIKey: ZPEMVEMJOPVLNU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 367.36, ALogP 3.01, HBA 6, HBD 3, PSA 111.21, QED 0.6
Compound (SMILES): NC(N)=NC(=O)c1oc(-c2cc(Cl)ccc2Cl)cc1N
InChIKey: JZEKPGZSPSTZFQ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 313.14, ALogP 2.25, HBA 3, HBD 3, PSA 120.63, QED 0.58
Compound (SMILES): Cc1cc(N2C(=O)CCC2=O)c2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1
InChIKey: CBJSWSPZVPRGHX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 381.34, ALogP 2.54, HBA 7, HBD 3, PSA 128.28, QED 0.46
Compound (SMILES): Cc1ccc(C)c(-c2cc(N)c(C(=O)N=C(N)N)o2)c1
InChIKey: JJIVIGRWRHEGTC-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 272.31, ALogP 1.56, HBA 3, HBD 3, PSA 120.63, QED 0.57
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)cc(Cl)c2-c2nnn(C)n2)cc1F
InChIKey: NFKLMEVIEYCPDI-SNVBAGLBSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 545.32, ALogP 4.38, HBA 6, HBD 2, PSA 101.8, QED 0.45
Compound (SMILES): Cc1cc(N2C(=O)CCCC2=O)c2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1
InChIKey: DGMWYGXZHPOYKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 395.37, ALogP 2.93, HBA 7, HBD 3, PSA 128.28, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(N)c(C(=O)N=C(N)N)o1
InChIKey: SRRSLCJQPZBOAM-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 308.73, ALogP 1.6, HBA 4, HBD 3, PSA 129.86, QED 0.58
Compound (SMILES): Cc1cc(N2C(=O)CNC2=O)c2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1
InChIKey: GQLRBLRVQLFCNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.33, ALogP 1.94, HBA 7, HBD 4, PSA 140.31, QED 0.39
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIKey: KMHUQARATPHJCL-SNVBAGLBSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 528.87, ALogP 3.86, HBA 6, HBD 2, PSA 101.8, QED 0.47
Compound (SMILES): COc1ccc(F)cc1-c1cc(N)c(C(=O)N=C(N)N)o1
InChIKey: XJBGDNNCKPLQKC-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 292.27, ALogP 1.09, HBA 4, HBD 3, PSA 129.86, QED 0.57
Compound (SMILES): Cc1cc(N2C(=O)CN(C)C2=O)c2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1
InChIKey: JAUGANJKYLICJK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 396.36, ALogP 2.28, HBA 7, HBD 3, PSA 131.52, QED 0.45
Compound (SMILES): Cc1cc(-c2cccc(Cl)c2)oc1C(=O)N=C(N)N
InChIKey: JHUQJSFLYRKKFD-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 277.71, ALogP 2.32, HBA 2, HBD 2, PSA 94.61, QED 0.65
Compound (SMILES): Cc1cc(N2CCCS2(=O)=O)c2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1
InChIKey: CEXBEGBNDJVZPK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 403.41, ALogP 2.43, HBA 7, HBD 3, PSA 128.28, QED 0.56
Compound (SMILES): Cc1cc(-c2cc(F)ccc2F)oc1C(=O)N=C(N)N
InChIKey: PNJKALJMPCQPTD-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 279.25, ALogP 1.95, HBA 2, HBD 2, PSA 94.61, QED 0.65
Compound (SMILES): COC(=O)c1c(Cl)cccc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIKey: OEBNCXMFEGYDGE-SNVBAGLBSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 487.84, ALogP 3.72, HBA 5, HBD 2, PSA 97.39, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(C)c(C(=O)N=C(N)N)o1
InChIKey: CTCLMAGTJFDQJZ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 307.74, ALogP 2.33, HBA 3, HBD 2, PSA 103.84, QED 0.67
Compound (SMILES): Cc1cc(N2CCCS2(=O)=O)c2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1
InChIKey: NYAGCZSLJIRCHU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 387.41, ALogP 2.72, HBA 6, HBD 2, PSA 108.05, QED 0.7
Compound (SMILES): COC(=O)c1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIKey: AIWPMGMGPHDOPW-SECBINFHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 522.28, ALogP 4.37, HBA 5, HBD 2, PSA 97.39, QED 0.43
Compound (SMILES): Cc1cc(N2CCCS2(=O)=O)c2oc(-c3ccc(O)c(Cl)c3)c(O)c(=O)c2c1
InChIKey: QKUXZFIUKOCULS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 421.86, ALogP 3.37, HBA 6, HBD 2, PSA 108.05, QED 0.66
Compound (SMILES): CCOC(=O)c1c(Cl)cccc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIKey: MHDZUPQTJWSBJV-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 501.86, ALogP 4.11, HBA 5, HBD 2, PSA 97.39, QED 0.44
Compound (SMILES): Cc1cc(N2CCCS2(=O)=O)c2oc(-c3ccc(O)c(Br)c3)c(O)c(=O)c2c1
InChIKey: ZTKKJFAJTKWNOE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 466.31, ALogP 3.48, HBA 6, HBD 2, PSA 108.05, QED 0.6
Compound (SMILES): CCOC(=O)c1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIKey: LVYWHMKNPZAGSS-SNVBAGLBSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 536.31, ALogP 4.76, HBA 5, HBD 2, PSA 97.39, QED 0.39
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ncc(-c2cc(Cl)cc(Cl)c2-c2nnn(C)n2)cc1F
InChIKey: MFWITJBJMCEICG-SECBINFHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 546.31, ALogP 3.77, HBA 7, HBD 2, PSA 114.69, QED 0.46
Compound (SMILES): Cc1cc(N2CCCS2(=O)=O)c2oc(-c3ccc(O)c(C#N)c3)c(O)c(=O)c2c1
InChIKey: WWZIGIHYULFNFK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.42, ALogP 2.59, HBA 7, HBD 2, PSA 131.84, QED 0.66
Compound (SMILES): Cc1cc(N2CCCS2(=O)=O)c2oc(-c3ccc(O)c(C(F)(F)F)c3)c(O)c(=O)c2c1
InChIKey: JMPLGCVMPMVPMF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 455.41, ALogP 3.74, HBA 6, HBD 2, PSA 108.05, QED 0.61
Compound (SMILES): CN(C)c1cc(-c2ccccc2)oc1C(=O)N=C(N)N
InChIKey: WITGXRVNEOLCPH-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 272.31, ALogP 1.43, HBA 3, HBD 2, PSA 97.85, QED 0.65
Compound (SMILES): CN(C)c1cc(-c2cccc(Cl)c2)oc1C(=O)N=C(N)N
InChIKey: AAPDNXUVDULJII-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 306.75, ALogP 2.08, HBA 3, HBD 2, PSA 97.85, QED 0.67
Compound (SMILES): CN(C)c1cc(-c2cc(Cl)ccc2Cl)oc1C(=O)N=C(N)N
InChIKey: ZFWVYKLIRASTJR-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 341.2, ALogP 2.73, HBA 3, HBD 2, PSA 97.85, QED 0.66
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(N(C)C)c(C(=O)N=C(N)N)o1
InChIKey: UOZFXXWTYCZGOA-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 336.78, ALogP 2.09, HBA 4, HBD 2, PSA 107.08, QED 0.65
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)oc1C(=O)N=C(N)N
InChIKey: HYFCQUGITIVIQB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.29, ALogP 1.32, HBA 3, HBD 3, PSA 123.71, QED 0.58
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(Cl)c2)oc1C(=O)N=C(N)N
InChIKey: KYINPQSYYRMEPV-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.74, ALogP 1.97, HBA 3, HBD 3, PSA 123.71, QED 0.59
Compound (SMILES): CC(=O)Nc1cc(-c2cc(Cl)ccc2Cl)oc1C(=O)N=C(N)N
InChIKey: NOGMQBZCOPIKAB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 355.18, ALogP 2.63, HBA 3, HBD 3, PSA 123.71, QED 0.58
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(NC(C)=O)c(C(=O)N=C(N)N)o1
InChIKey: RJVMXJNIDHKNDY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.76, ALogP 1.98, HBA 4, HBD 3, PSA 132.94, QED 0.57
Compound (SMILES): CC(=O)N(C)c1cc(-c2ccccc2)oc1C(=O)N=C(N)N
InChIKey: SBYMVFOLPYKIOJ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.32, ALogP 1.34, HBA 3, HBD 2, PSA 114.92, QED 0.66
Compound (SMILES): CC(=O)N(C)c1cc(-c2cccc(Cl)c2)oc1C(=O)N=C(N)N
InChIKey: FDVWIKWNXMYXQB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.76, ALogP 2, HBA 3, HBD 2, PSA 114.92, QED 0.66
Compound (SMILES): CC(=O)N(C)c1cc(-c2cc(Cl)ccc2Cl)oc1C(=O)N=C(N)N
InChIKey: SIANDLWYWQYUIX-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.21, ALogP 2.65, HBA 3, HBD 2, PSA 114.92, QED 0.64
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(N(C)C(C)=O)c(C(=O)N=C(N)N)o1
InChIKey: CBYAATLHSVOXMP-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 364.79, ALogP 2, HBA 4, HBD 2, PSA 124.15, QED 0.63
Compound (SMILES): CNc1cc(-c2ccccc2)oc1C(=O)N=C(N)N
InChIKey: KXXYGWORKRDAFB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 258.28, ALogP 1.4, HBA 3, HBD 3, PSA 106.64, QED 0.57
Compound (SMILES): CNc1cc(-c2cccc(Cl)c2)oc1C(=O)N=C(N)N
InChIKey: UECMGWYHAGNGBI-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 292.73, ALogP 2.06, HBA 3, HBD 3, PSA 106.64, QED 0.59
Compound (SMILES): CNc1cc(-c2cc(Cl)ccc2Cl)oc1C(=O)N=C(N)N
InChIKey: QYNMFTTULPYKMA-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 327.17, ALogP 2.71, HBA 3, HBD 3, PSA 106.64, QED 0.59
Compound (SMILES): NC(N)=NC(=O)c1oc(-c2cccc(Cl)c2)cc1N1CCCC1
InChIKey: SYQLVWWQDLDCCX-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 332.79, ALogP 2.61, HBA 3, HBD 2, PSA 97.85, QED 0.66
Compound (SMILES): NC(N)=NC(=O)c1oc(-c2cc(Cl)ccc2Cl)cc1N1CCCC1
InChIKey: JEDMEKFVFIOIMO-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 367.24, ALogP 3.27, HBA 3, HBD 2, PSA 97.85, QED 0.64
Compound (SMILES): NC(N)=NC(=O)c1oc(-c2cccc(Cl)c2)cc1N1CCCCC1
InChIKey: WQNUBLXCGYGAMW-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.82, ALogP 3, HBA 3, HBD 2, PSA 97.85, QED 0.66
Compound (SMILES): NC(N)=NC(=O)c1oc(-c2cc(Cl)ccc2Cl)cc1N1CCCCC1
InChIKey: YLNFKGLEIXQKNH-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 381.26, ALogP 3.66, HBA 3, HBD 2, PSA 97.85, QED 0.62