lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1nc2c(ncn2Cc2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: MDUDZTCCXOHZMJ-BOPFTXTBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer step
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 430.42, ALogP 2.24, HBA 8, HBD 2, PSA 127.31, QED 0.26
Compound (SMILES): CC(C)CCOCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: TULDTBVZZBFLDC-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 469.61, ALogP 3.89, HBA 8, HBD 3, PSA 133.22, QED 0.38
Compound (SMILES): COCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: RQMXKABFEZVSNW-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 413.5, ALogP 2.47, HBA 8, HBD 3, PSA 133.22, QED 0.54
Compound (SMILES): CC(C)C1=C(Sc2ccccc2)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C
InChIKey: CFLANIUOLLYASU-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against human Cdc25B phosphatase
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 390.55, ALogP 6.23, HBA 3, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): CC(C)CCNCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: NDRKKYKATHSGMT-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 468.63, ALogP 3.46, HBA 8, HBD 4, PSA 136.02, QED 0.33
Compound (SMILES): COc1ccc(NC2=C(C(C)C)C(=O)C(=O)c3c2ccc2c3CCCC2(C)C)cc1
InChIKey: GAFAGMPHMMRAOA-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against human Cdc25B phosphatase
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 403.52, ALogP 5.55, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): COc1ccc(NC2=C(C(C)C)C(=O)C(=O)c3ccccc32)cc1
InChIKey: SBGYACZXSFKCIM-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against human Cdc25B phosphatase
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 321.38, ALogP 3.94, HBA 4, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): O=c1[nH]c2ccccc2c(O)c1-c1nc2ccccc2[nH]1
InChIKey: YXCWBNCDJZEBKY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 277.28, ALogP 2.78, HBA 3, HBD 3, PSA 81.77, QED 0.5
Compound (SMILES): COc1cc(Nc2ncc(Br)c(Nc3ccccn3)n2)cc(OC)c1OC
InChIKey: UWKNRTNSHIRWFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: ULK1 inhibition assay: Gamma-32P assays to measure ULK1 kinase activity were performed as previously described. Briefly, Flag ULK1 was transfected into HEK293T cells and 20 hours later treated as indicated. The immmunoprecipitate was washed in IP buffer 3 times, and washed in kinase buffer (25 mM MOPS, pH 7.5, 1 mM EGTA, 0.1 mM Na3VO4, 15 mM MgCl2,). Hot and cold ATP were added at a 100 μM final concentration. As substrates, GST or the recombinant protein GST-Atg101 purified from E. coli were used at 1 μg for each reaction. Reactions were boiled, run out on SDS page gel. The gel was dried, and imaged using PhosphoImager software. For cold assays to asses ULK1, Flag ULK1 which was transiently overexpressed and immunoprecipited from HEK293T cells. Reactions were then run out on SDS page gel, transferred to PVDF membrane and blotted for total levelsFluorescence MicroscopyVps34flox/flox MEFs were reconstituted with Flag-VPS34 and either p40FX or GFP-DFCP1. 48 hours post infection with adenovirus expressing Cre recombinase (MOI of 100), cells were plated on glass coverslips at a density of 3×105 cells per well in 6-well tissue culture plates. 18 h later, cells were fixed in 4% PFA in PBS for 10 minutes and permeabilized in 0.2% Triton in PBS for 10 minutes. The following primary antibodies were used: mouse anti-Myc epitope and LC3B XP antibody (2276 and 3868 respectively, Cell Signaling Technologies). Secondary antibodies were anti-rabbit Alexa488 and anti-mouse Alexa594 (Molecular Probes, 1:1000. Cells were then fixed and counter stained with DAPI. Coverslips were mounted in FluoromountG (SouthernBiothech). Images were acquired on a Zeiss Axioplan2 epifluorescence microscope coupled to the Openlab software. Confocal images of mitotracker were taken on Zeiss LSM 710 laser scanning confocal microscope. 10 random fields per condition were acquired using the 100× objective and representative images shown. Glass coverslips were mounted directly on plate with FluoromountG and images taken on Zeiss Axioplan2 epifluorescence microscope.
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 432.28, ALogP 4.15, HBA 8, HBD 2, PSA 90.42, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CNC3CC3)cc2)cc1
InChIKey: OWKFFYGORBBHDJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 438.56, ALogP 2.58, HBA 8, HBD 4, PSA 136.02, QED 0.42
Compound (SMILES): CCc1nc(N)nc(N(CC)CC)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: BUOKJXPCJYOVBR-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 453.61, ALogP 4.15, HBA 7, HBD 2, PSA 101.21, QED 0.5
Compound (SMILES): Nc1c(-c2nc3ccccc3[nH]2)c(=O)[nH]c2ccccc12
InChIKey: SQUBJXXBYMPOFW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against PDGFRbeta
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 276.3, ALogP 2.65, HBA 3, HBD 3, PSA 87.56, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3nccs3)c(C#N)c2)nc1
InChIKey: QHQAKSMOAUBKBQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 in canine whole blood
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 475.48, ALogP 4.35, HBA 8, HBD 0, PSA 101.53, QED 0.43
Compound (SMILES): CCCNc1nc(N)nc(CC)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: ITKGEFGJIMSFMD-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 439.59, ALogP 4.13, HBA 7, HBD 3, PSA 110, QED 0.46
Compound (SMILES): CCCCNc1nc(N)nc(CC)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: QMMYJTPLTCRHBJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 453.61, ALogP 4.52, HBA 7, HBD 3, PSA 110, QED 0.39
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: LHQWPYOYDRVMFI-QFIPXVFZSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 at 5 uM ATP
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 394.48, ALogP 4.73, HBA 4, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cscn3)cc2)nc1
InChIKey: ACAFOIWVXZUGGE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 in canine whole blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.47, ALogP 4.48, HBA 7, HBD 0, PSA 77.74, QED 0.46
Compound (SMILES): Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)ccc1-c1cscn1
InChIKey: OFFMVFJBPPLZQX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 in canine whole blood
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 464.49, ALogP 4.79, HBA 7, HBD 0, PSA 77.74, QED 0.43
Compound (SMILES): COc1cccc(N2CCN(CCCCn3ncc(=O)n(C)c3=O)CC2)c1
InChIKey: PGGCRGAETLNAJC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to alpha 2C adrenergic receptor by radioligand binding assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.46, ALogP 0.55, HBA 8, HBD 0, PSA 72.6, QED 0.66
Compound (SMILES): CN(C)c1ccc(-c2cnc(-c3ccc(S(=O)(=O)NCCCCCCN4C[C@H](O)[C@@H](O)[C@H](O)[C@H]4CO)cc3)o2)cc1
InChIKey: BJVMPACLHYCMPW-QEFMBMMRSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Inhibition of jack beans alpha-mannosidase
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 588.73, ALogP 1.67, HBA 10, HBD 5, PSA 159.6, QED 0.19
Compound (SMILES): Cc1ccc2c(c1C)CN(C)CC2c1ccccc1
InChIKey: KJSYAMNHDJSTMY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 251.37, ALogP 3.88, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): O=C(C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCCc2cc(CN3CCC3)ccc21
InChIKey: IGJZXPWWZOFEDV-JYFHCDHNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 549.66, ALogP 5.04, HBA 4, HBD 1, PSA 69.72, QED 0.53
Compound (SMILES): CC(C)N(CCOCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: YCWITRCBYBPYQM-NRFANRHFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B from human brain
Measurement: Ki = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 368.48, ALogP 3.43, HBA 3, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: DJRXDVJWHNWWTF-XUZZJYLKSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 567.67, ALogP 5.17, HBA 5, HBD 2, PSA 87.74, QED 0.48
Compound (SMILES): O=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2cc(F)ccc2o1
InChIKey: AFEWGFHFGCROEB-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.51, ALogP 5.09, HBA 5, HBD 3, PSA 79.19, QED 0.4
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)nc2c1
InChIKey: RQCZRRWVWILIAI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to f10a
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 431.41, ALogP 3.42, HBA 6, HBD 5, PSA 179.22, QED 0.13
Compound (SMILES): O=C(O)C(=O)/C=C(/O)c1nc2cncnc2n1Cc1ccccc1
InChIKey: HUGOAHZZOTZKJP-WUXMJOGZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer step
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.3, ALogP 1.43, HBA 7, HBD 2, PSA 118.2, QED 0.41
Compound (SMILES): O=C(O)C(=O)/C=C(/O)c1nc2c(=O)n(Cc3ccccc3)cnc2n1Cc1ccccc1
InChIKey: ZVBKHUWSOZUUOF-GZTJUZNOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer step
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 430.42, ALogP 2.24, HBA 8, HBD 2, PSA 127.31, QED 0.26
Compound (SMILES): COc1cc(N)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: DHDDCOYIWRLEJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 318.72, ALogP 2.24, HBA 6, HBD 3, PSA 125.95, QED 0.74
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1
InChIKey: SHLWXCGNHANUPZ-UUOWRZLLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 527.08, ALogP 6.67, HBA 5, HBD 2, PSA 70.4, QED 0.34
Compound (SMILES): C[C@@H](CN1C(=O)Cc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1
InChIKey: DLQIZWCJJBWHIA-AOMKIAJQSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 513.01, ALogP 5.47, HBA 5, HBD 2, PSA 87.47, QED 0.42
Compound (SMILES): COc1ccc(C(O)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: JJZIJKXUHDFVGX-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 355.39, ALogP 3.35, HBA 6, HBD 1, PSA 70.04, QED 0.73
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)/N=C(\N)NCCCCN1CCCCC1
InChIKey: CAHTYNJOIVPXAZ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity against MC4R by cAMP functional assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 533.49, ALogP 4.69, HBA 3, HBD 2, PSA 79.95, QED 0.26
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)/N=C(\N)NCCCCN1CCC2CCCCC2C1
InChIKey: WJCKGSXDUATLFL-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity against MC4R by cAMP functional assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 587.58, ALogP 5.72, HBA 3, HBD 2, PSA 79.95, QED 0.21
Compound (SMILES): COc1ccc(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: QJTBIAMBPGGIGI-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Counterscreen (PP1 inhibitors in singlate))]
Measurement: IC50 = 19597 nM (pChEMBL 4.710000038146973)
Descriptors: MW 353.37, ALogP 3.5, HBA 6, HBD 0, PSA 66.88, QED 0.63
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)/N=C(\N)NCCCCN1CCc2ccccc2C1
InChIKey: PGMHROCZQVZYBR-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity against MC4R by cAMP functional assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 581.53, ALogP 5.27, HBA 3, HBD 2, PSA 79.95, QED 0.19
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)NCC#N
InChIKey: RPWHXFWFWHAXEI-KBPBESRZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 327.35, ALogP 2.93, HBA 3, HBD 2, PSA 64.92, QED 0.76
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: VPRPGHWVFIVNRD-KBPBESRZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.25, ALogP 3.7, HBA 3, HBD 2, PSA 64.92, QED 0.68
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(N3C(=O)CCc4cc(Cl)ccc43)CC2)C1
InChIKey: QCVFWWFGAKRNHR-UHFFFAOYSA-N
Target: HLA class II histocompatibility antigen gamma chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of MHC2 invariant chain
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 677.07, ALogP 4.09, HBA 7, HBD 1, PSA 98.98, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3c4ccc(Cl)cc4CNS3(=O)=O)CC2)C1
InChIKey: XLBFTGSAZVJCHG-UHFFFAOYSA-N
Target: HLA class II histocompatibility antigen gamma chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of MHC2 invariant chain
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 703.21, ALogP 3.22, HBA 8, HBD 2, PSA 128.08, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc([C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F)cc2)cc1
InChIKey: QBAMPEZJGKYTHV-SFTDATJTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 433.47, ALogP 4.61, HBA 4, HBD 2, PSA 74.15, QED 0.57
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCCC[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)c1
InChIKey: ASMAGMCDASTQOH-JTHBVZDNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor by calcium influx functional assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 501.7, ALogP 3.44, HBA 6, HBD 2, PSA 96.33, QED 0.61
Compound (SMILES): CC(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: COXCAIDQRKEXTF-JYFHCDHNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 551.68, ALogP 5.33, HBA 4, HBD 2, PSA 78.51, QED 0.47
Compound (SMILES): COc1c(C2=NOC(c3ccccc3)C2)cc(OC)c2occc12
InChIKey: VUBGDLQLBKMGIN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 323.35, ALogP 4.32, HBA 5, HBD 0, PSA 53.19, QED 0.72
Compound (SMILES): O=C(Nc1cc(Br)ccc1N1CCN(Cc2ccccc2)CC1)c1cccc2ccccc12
InChIKey: BCYCHJAJECYNPU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 500.44, ALogP 6.18, HBA 3, HBD 1, PSA 35.58, QED 0.36
Compound (SMILES): CC(C)(C)CNCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: OMUFSZWZFHZFQQ-RPLLCQBOSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 579.73, ALogP 5.97, HBA 4, HBD 2, PSA 78.51, QED 0.4
Compound (SMILES): COc1ccc(C2CC(c3cc(OC)c4occc4c3OC)=NO2)cc1
InChIKey: UIRRBDRPIVSGES-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 353.37, ALogP 4.32, HBA 6, HBD 0, PSA 62.42, QED 0.68
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)CCc4ccccc43)CC2)C1
InChIKey: KJDYMUXDHOISCN-UHFFFAOYSA-N
Target: HLA class II histocompatibility antigen gamma chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of MHC2 invariant chain
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 631.72, ALogP 3.69, HBA 7, HBD 1, PSA 98.98, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(N3C(=O)CCc4ccccc43)CC2)C1
InChIKey: ZGOIFGITJRFQKU-UHFFFAOYSA-N
Target: HLA class II histocompatibility antigen gamma chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of MHC2 invariant chain
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 642.62, ALogP 3.44, HBA 7, HBD 1, PSA 98.98, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(N3c4ccc(Cl)cc4CNS3(=O)=O)CC2)C1
InChIKey: CWFWXRMDPPNMFG-UHFFFAOYSA-N
Target: HLA class II histocompatibility antigen gamma chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of MHC2 invariant chain
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 714.11, ALogP 2.96, HBA 8, HBD 2, PSA 128.08, QED 0.39
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)COCc4ccccc43)CC2)C1
InChIKey: LYFKQHVCRNURSR-UHFFFAOYSA-N
Target: HLA class II histocompatibility antigen gamma chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of MHC2 invariant chain
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 647.72, ALogP 3.28, HBA 8, HBD 1, PSA 108.21, QED 0.42
Compound (SMILES): CC(C)CNCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: HMORLRVJUVYVEX-RPLLCQBOSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor by calcium influx functional assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 565.7, ALogP 5.58, HBA 4, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(C#N)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: HDTFLVIWSNGBAC-SFTDATJTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 428.46, ALogP 4.47, HBA 4, HBD 2, PSA 88.71, QED 0.61
Compound (SMILES): CSc1ccc(-c2ccc([C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F)cc2)cc1
InChIKey: YEQBMHWVACZUNK-SFTDATJTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 449.54, ALogP 5.32, HBA 4, HBD 2, PSA 64.92, QED 0.4
Compound (SMILES): O=C(C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCCc2cc(CNCC(F)(F)F)ccc21
InChIKey: HXXSRQQSJANRKU-XUZZJYLKSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor by calcium influx functional assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 591.62, ALogP 5.48, HBA 4, HBD 2, PSA 78.51, QED 0.4
Compound (SMILES): COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O
InChIKey: LKPQNZRGGNOPPU-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.29, ALogP 4.21, HBA 4, HBD 0, PSA 52.58, QED 0.55
Compound (SMILES): COc1c(C2=NOC(c3ccccc3)C2)ccc2occc12
InChIKey: USHIACGOJWXTMQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 293.32, ALogP 4.31, HBA 4, HBD 0, PSA 43.96, QED 0.72
Compound (SMILES): COc1ccc(C2CC(c3ccc4occc4c3OC)=NO2)cc1
InChIKey: DKHOBSRJLBAKFY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 323.35, ALogP 4.32, HBA 5, HBD 0, PSA 53.19, QED 0.72
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: VYFDSJLOCIGIKP-SFTDATJTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Mus musculus
UniProt: P55097
Assay: Inhibition of mouse recombinant cathepsin K
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 481.54, ALogP 4, HBA 5, HBD 2, PSA 99.06, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)NCc4cc(Cl)ccc43)CC2)C1
InChIKey: PPNRZJCYXTWNEF-UHFFFAOYSA-N
Target: HLA class II histocompatibility antigen gamma chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of MHC2 invariant chain
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 667.15, ALogP 4.1, HBA 7, HBD 2, PSA 111.01, QED 0.39
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)CCc4cc(Cl)ccc43)CC2)C1
InChIKey: FGUVGHPZGGMLJY-UHFFFAOYSA-N
Target: HLA class II histocompatibility antigen gamma chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of MHC2 invariant chain
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 666.17, ALogP 4.34, HBA 7, HBD 1, PSA 98.98, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cscn3)c(Cl)c2)nc1
InChIKey: HKZPIIJDRGENAW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 in canine whole blood
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 484.91, ALogP 5.13, HBA 7, HBD 0, PSA 77.74, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cscn3)cc2F)nc1
InChIKey: FIQPJIJRSFQYAS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 in canine whole blood
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 468.46, ALogP 4.62, HBA 7, HBD 0, PSA 77.74, QED 0.41
Compound (SMILES): Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)ccc1-c1cocn1
InChIKey: ABPKHTIKJVSNLN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 in canine whole blood
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.43, ALogP 4.32, HBA 7, HBD 0, PSA 90.88, QED 0.46
Compound (SMILES): O=C(NCN1CCN(c2ccccn2)CC1)c1cnccn1
InChIKey: ZMLWYLGWZBJBDQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 298.35, ALogP 0.38, HBA 6, HBD 1, PSA 74.25, QED 0.88
Compound (SMILES): CC(C)C[C@H](NCC(F)(F)F)C(=O)NCC#N
InChIKey: MSRWDLHUZQLUCC-QMMMGPOBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.25, ALogP 1.19, HBA 3, HBD 2, PSA 64.92, QED 0.7
Compound (SMILES): CCCC[C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F
InChIKey: VJBHFNIJBKVCJM-RYUDHWBXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 307.36, ALogP 2.75, HBA 3, HBD 2, PSA 64.92, QED 0.64
Compound (SMILES): N[C@H](COc1cncc(-c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: JBXZUPCBWLNUJT-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 344.42, ALogP 3.57, HBA 4, HBD 2, PSA 76.82, QED 0.56
Compound (SMILES): Nc1c(-c2nc3ccc[nH]c-3n2)c(O)nc2cnccc12
InChIKey: SNYMIRFSGCNEHH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 278.28, ALogP 1.81, HBA 6, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): O=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1
InChIKey: ZZVIMCAYHWMELX-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 458.97, ALogP 5.6, HBA 5, HBD 3, PSA 79.19, QED 0.36
Compound (SMILES): O=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2cc(Cl)ccc2o1
InChIKey: UVIURDAJPPTIKT-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 458.97, ALogP 5.6, HBA 5, HBD 3, PSA 79.19, QED 0.36
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1ccccc1
InChIKey: CCIFTGGLGDFHPB-JYFHCDHNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor by calcium influx functional assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 497.71, ALogP 4.7, HBA 4, HBD 2, PSA 78.51, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)cc1
InChIKey: KPCPMJMIWCGMJL-RPLLCQBOSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 511.73, ALogP 5.01, HBA 4, HBD 2, PSA 78.51, QED 0.55
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: SVLOPEXSNUUHTH-PMACEKPBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 482.53, ALogP 3.25, HBA 5, HBD 3, PSA 125.08, QED 0.47
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: ATHIBBJHLIDXBN-SFTDATJTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 481.54, ALogP 4, HBA 5, HBD 2, PSA 99.06, QED 0.53
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(Oc2ccccc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: WLPUAATZDJXQRR-PMACEKPBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 419.45, ALogP 4.73, HBA 4, HBD 2, PSA 74.15, QED 0.58
Compound (SMILES): OC[C@H]1CNC[C@@H](O)[C@@H]1O
InChIKey: QPYJXFZUIJOGNX-HSUXUTPPSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P27034
Assay: Inhibition of Agrobacterium sp. beta-glucosidase
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 147.17, ALogP -2.08, HBA 4, HBD 4, PSA 72.72, QED 0.34
Compound (SMILES): FC(F)(F)c1cc(COC2CCC3CCC2(c2ccccc2)N3)cc(C(F)(F)F)c1
InChIKey: QOOGOLVYWAKPMZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-labeled MK499 from cloned hERG expressed in HEK cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 429.4, ALogP 6.05, HBA 2, HBD 1, PSA 21.26, QED 0.6
Compound (SMILES): O=S(=O)(c1ccccc1)C1CC2(c3ccccc3)NC1CCC2OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MXKZKTBJVYCBDH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-labeled MK499 from cloned hERG expressed in HEK cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 569.57, ALogP 6.5, HBA 4, HBD 1, PSA 55.4, QED 0.34
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2cc3c(cc21)OCO3
InChIKey: GZLIBUFWDADIDU-WCIBSUBMSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/CyclinB1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.38, ALogP 2.28, HBA 7, HBD 1, PSA 77.74, QED 0.72
Compound (SMILES): COc1cc(/C=C/C(=O)NCCc2ccc(O)c(O)c2)ccc1O
InChIKey: ZRLYUFOWFPPSTD-QPJJXVBHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 329.35, ALogP 2.18, HBA 5, HBD 4, PSA 99.02, QED 0.48
Compound (SMILES): COc1cccc2cc(C(=O)Nc3cc(Br)ccc3N3CCN(C(=O)OC(C)(C)C)CC3)c(=O)oc12
InChIKey: MRDWDHZSINJWSN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 558.43, ALogP 4.87, HBA 7, HBD 1, PSA 101.32, QED 0.46
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)/N=C(\N)NCC1CCNCC1
InChIKey: OSDSDPCHMUIWBC-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity against MC4R by cAMP functional assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 491.41, ALogP 3.43, HBA 3, HBD 3, PSA 88.74, QED 0.41
Compound (SMILES): CCN1CCC(C/N=C(/N)NC(=O)c2cccc(F)c2CCc2cc(Br)ccc2OC)CC1
InChIKey: AMXJMRXFZPRCQM-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity against MC4R by cAMP functional assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 519.46, ALogP 4.16, HBA 4, HBD 2, PSA 79.95, QED 0.41
Compound (SMILES): CCN(CC)CCCC(C)/N=C(/N)NC(=O)c1cccc(Cl)c1CCc1cc(Br)ccc1OC
InChIKey: AQAXYNVATGCPNT-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity against MC4R by cAMP functional assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 551.96, ALogP 5.45, HBA 4, HBD 2, PSA 79.95, QED 0.27
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: VYLOGAOFLQLXBN-BHDXBOSCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 573.8, ALogP 6.37, HBA 4, HBD 2, PSA 78.51, QED 0.33
Compound (SMILES): O=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2ccc(F)cc2o1
InChIKey: YQCHYVLUGFKQRP-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.51, ALogP 5.09, HBA 5, HBD 3, PSA 79.19, QED 0.4
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)/N=C(\N)NCC(C)C
InChIKey: ZPCJCDIJZUAMGF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity against MC4R by cAMP functional assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 450.35, ALogP 4.08, HBA 2, HBD 2, PSA 76.71, QED 0.49
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)/N=C(\N)NCCN1CCCC1
InChIKey: FUPXKXQKQTUFIK-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity against MC4R by cAMP functional assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 491.41, ALogP 3.52, HBA 3, HBD 2, PSA 79.95, QED 0.44
Compound (SMILES): CCN(CC)CCCC(C)/N=C(/N)NC(=O)c1ccsc1CCc1cc(Br)ccc1OC
InChIKey: VDBJJOHSJHJQLM-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity against MC4R by cAMP functional assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 523.54, ALogP 4.86, HBA 5, HBD 2, PSA 79.95, QED 0.31
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(F)(F)C(F)(F)F)cc1
InChIKey: TWKZXOHLLXNUHW-JYFHCDHNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 615.71, ALogP 6.36, HBA 4, HBD 2, PSA 78.51, QED 0.34
Compound (SMILES): COCCNCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: AUQFXZSCVAWPIC-JYFHCDHNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor by calcium influx functional assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 567.67, ALogP 4.57, HBA 5, HBD 2, PSA 87.74, QED 0.41
Compound (SMILES): O=C(C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCCc2cc(CNCC3CC3)ccc21
InChIKey: UMBRXAIHPVVMQI-RPLLCQBOSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor by calcium influx functional assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 563.69, ALogP 5.33, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)/N=C(\N)NCCCCN(C)Cc1ccccc1
InChIKey: OSSDOSJSYNEHCU-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity against MC4R by cAMP functional assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 569.52, ALogP 5.34, HBA 3, HBD 2, PSA 79.95, QED 0.18
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)/N=C(\N)NCCCCN(C)Cc1cccc2ccccc12
InChIKey: NTSIGIWMFNKJSL-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity against MC4R by cAMP functional assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 619.58, ALogP 6.49, HBA 3, HBD 2, PSA 79.95, QED 0.11
Compound (SMILES): Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)ccc1-c1ncco1
InChIKey: QOTDDGQHTFDHDZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 in canine whole blood
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 448.43, ALogP 4.32, HBA 7, HBD 0, PSA 90.88, QED 0.46
Compound (SMILES): C[C@@H](OC1CCC2NC1(c1ccccc1)CC2S(=O)(=O)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZSJXCCAWETXSOR-HFQBRLDPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-labeled MK499 from cloned hERG expressed in HEK cells
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 583.59, ALogP 7.06, HBA 4, HBD 1, PSA 55.4, QED 0.32
Compound (SMILES): COc1ccc(CC2=[N+](C)CCc3cc(OC)c(OC)cc32)cc1OC
InChIKey: PLKJOOZHDCZCGL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE activity
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 356.44, ALogP 2.95, HBA 4, HBD 0, PSA 39.93, QED 0.75
Compound (SMILES): Cn1nnc(C2CC3(c4ccccc4)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIKey: YYYWTXUDIDHHTH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-labeled MK499 from cloned hERG expressed in HEK cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 511.47, ALogP 4.97, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): Cn1nnnc1C1CC2(c3ccccc3)NC1CCC2OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DFAGIKXDVIZOGX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-labeled MK499 from cloned hERG expressed in HEK cells
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 511.47, ALogP 4.97, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): Oc1nc2ncccc2c(O)c1-c1nc2ccccc2[nH]1
InChIKey: QRYNTGJRIPZSPM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 278.27, ALogP 2.58, HBA 5, HBD 3, PSA 94.92, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)c(Cl)c2)nc1
InChIKey: HEHHFUSMWSTNRS-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 in canine whole blood
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 467.86, ALogP 5.27, HBA 6, HBD 0, PSA 77.99, QED 0.41
Compound (SMILES): C=CCOc1ccc2c(c1)C(=NO)c1cc(OCC=C)ccc1-2
InChIKey: ZHWDTAIBCPAVJB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.35, ALogP 4.02, HBA 4, HBD 1, PSA 51.05, QED 0.42
Compound (SMILES): Cn1ncc2c(N)c(-c3nc4ccccc4[nH]3)c(O)nc21
InChIKey: QMMKNQNBDPGVTP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 280.29, ALogP 1.8, HBA 6, HBD 3, PSA 105.64, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3nccs3)cc2)nc1
InChIKey: KBRVQKZQCHBCQF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 in canine whole blood
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 450.47, ALogP 4.48, HBA 7, HBD 0, PSA 77.74, QED 0.46
Compound (SMILES): Cc1cccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)c1
InChIKey: IRLOMICYHIARJL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.39, ALogP 3.46, HBA 7, HBD 1, PSA 74.09, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)cc1
InChIKey: RYYQCANRHNEFSA-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Binding affinity to integrin alpha-4-beta-7 expressed in jurkat J6 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 481.55, ALogP 5.53, HBA 4, HBD 3, PSA 100.43, QED 0.31
Compound (SMILES): Oc1nc2cnccc2c(O)c1-c1nc2ccccc2[nH]1
InChIKey: ARRAFPHWAWKGMF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 278.27, ALogP 2.58, HBA 5, HBD 3, PSA 94.92, QED 0.5
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCCCCN3C[C@H](O)[C@@H](O)[C@@H](O)[C@H]3CO)cccc12
InChIKey: ZGRFZJIZQMHGFV-AWAHEQQVSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of green coffee bean alpha-galactosidase assessed as inhibition of nitrophenolate release by spectrophotometry
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 495.64, ALogP 0.5, HBA 8, HBD 5, PSA 133.57, QED 0.28
Compound (SMILES): Nc1c(-c2nc3cc(N4CCOCC4)ccc3[nH]2)c(=O)[nH]c2ccccc12
InChIKey: JZGWDENJLOXKLZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 361.41, ALogP 2.49, HBA 5, HBD 3, PSA 100.03, QED 0.51
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5ccccc5[nH]c4=O)nc3c2)CC1
InChIKey: BWLBVHWCNZAPOW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 374.45, ALogP 2.41, HBA 5, HBD 3, PSA 94.04, QED 0.5
Compound (SMILES): Nc1c(-c2nc3ccc(N4CCOCC4)[nH]c-3n2)c(O)nc2ccccc12
InChIKey: YUZDAIVFOGPJIS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.39, ALogP 2.25, HBA 7, HBD 3, PSA 113.18, QED 0.5
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(O)nc5ccccc5c4N)nc3n2)CC1
InChIKey: ARXCFPVKEORMCL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 375.44, ALogP 2.21, HBA 7, HBD 3, PSA 107.19, QED 0.49
Compound (SMILES): O=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1
InChIKey: QGJDTIUIQQOWOY-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 458.97, ALogP 5.6, HBA 5, HBD 3, PSA 79.19, QED 0.36
Compound (SMILES): COC(=O)c1ccc2nc(N[C@@H](CC3CCCCC3)C(=O)NCCNc3ccc(F)cc3)oc2c1
InChIKey: IWUJMASENWQWSW-QFIPXVFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.56, ALogP 4.73, HBA 7, HBD 3, PSA 105.49, QED 0.28
Compound (SMILES): Nc1c(-c2nc3ccccc3[nH]2)c(O)nc2sccc12
InChIKey: QFTKAOIMHAWUBL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 282.33, ALogP 3.13, HBA 5, HBD 3, PSA 87.82, QED 0.5
Compound (SMILES): Nc1c2ncnc-2[nH]c(O)c1-c1nc2ccccc2[nH]1
InChIKey: FFQQVSHJKNRETB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 266.26, ALogP 1.74, HBA 5, HBD 4, PSA 116.5, QED 0.42
Compound (SMILES): Nc1c2cnnc-2[nH]c(O)c1-c1nc2ccccc2[nH]1
InChIKey: DOTKFWRQMGDIDY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 266.26, ALogP 1.74, HBA 5, HBD 4, PSA 116.5, QED 0.42
Compound (SMILES): COc1ccc(NC[C@H](C)NC(=O)[C@H](CC2CCCCC2)Nc2nc3cccc(Cl)c3o2)cc1
InChIKey: DFTLRXFDPWDIBX-SBUREZEXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 485.03, ALogP 5.86, HBA 6, HBD 3, PSA 88.42, QED 0.33
Compound (SMILES): COc1ccc(Br)cc1CCc1c(Cl)cccc1C(=O)N=C(N)N
InChIKey: LSBTVOALOCKVLH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG
Measurement: Ki = 3150 nM (pChEMBL 5.5)
Descriptors: MW 410.7, ALogP 3.31, HBA 2, HBD 2, PSA 90.7, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)cc2)nc1
InChIKey: HCLGXDHCVCVCTP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 in canine whole blood
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 433.41, ALogP 4.62, HBA 6, HBD 0, PSA 77.99, QED 0.47