lovingscience/chembl-v37-raw-activities huggingface dataset:
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 binding assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
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 binding assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 453.61, ALogP 4.15, HBA 7, HBD 2, PSA 101.21, QED 0.5
Compound (SMILES): N[C@H](COc1cncc(-c2ccc(NC(=O)Nc3ccccc3)nc2)c1)Cc1c[nH]c2ccccc12
InChIKey: UDZQOAWTKYWMCQ-QFIPXVFZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 478.56, ALogP 5.22, HBA 5, HBD 4, PSA 117.95, QED 0.24
Compound (SMILES): Nc1nccc(Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc2)n1
InChIKey: CIKVOSWVTAMFQS-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 451.53, ALogP 4.29, HBA 7, HBD 4, PSA 127.76, QED 0.28
Compound (SMILES): Nc1c(-c2nc3ccccc3[nH]2)c(=O)[nH]c2ccccc12
InChIKey: SQUBJXXBYMPOFW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 276.3, ALogP 2.65, HBA 3, HBD 3, PSA 87.56, QED 0.5
Compound (SMILES): COc1cc(CNc2ncc3ccn(-c4ccccn4)c3n2)cc(OC)c1OC
InChIKey: RSOYZWWGCDTTDT-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP 3.45, HBA 8, HBD 1, PSA 83.32, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3nccs3)c(C#N)c2)nc1
InChIKey: QHQAKSMOAUBKBQ-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 in canine whole blood
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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 binding assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
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 binding assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 453.61, ALogP 4.52, HBA 7, HBD 3, PSA 110, QED 0.39
Compound (SMILES): N[C@H](COc1cncc(-c2ccc(Nc3ncccn3)cc2)c1)Cc1c[nH]c2ccccc12
InChIKey: QJSPYIXFWLURHN-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 14330 nM (pChEMBL 4.840000152587891)
Descriptors: MW 436.52, ALogP 4.71, HBA 6, HBD 3, PSA 101.74, QED 0.33
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: LHQWPYOYDRVMFI-QFIPXVFZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 5 uM ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 394.48, ALogP 4.73, HBA 4, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): COc1cc(-c2nnc(Cc3ccc(CCC(=O)O)cc3)o2)ccc1NC(=O)Nc1ccccc1C
InChIKey: LOGCEVKOOFWDAC-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to integrin alpha-4-beta-1 expressed in jurkat J6 cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 486.53, ALogP 5.31, HBA 6, HBD 3, PSA 126.58, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cscn3)cc2)nc1
InChIKey: ACAFOIWVXZUGGE-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 in canine whole blood
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 in canine whole blood
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 464.49, ALogP 4.79, HBA 7, HBD 0, PSA 77.74, QED 0.43
Compound (SMILES): N[C@@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: LHQWPYOYDRVMFI-JOCHJYFZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 394.48, ALogP 4.73, HBA 4, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc([C@H](C)CC(=O)O)cc2)cc1
InChIKey: CQECYVMYMPYNBF-GOSISDBHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to integrin alpha-4-beta-1 expressed in jurkat J6 cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 445.52, ALogP 5.4, HBA 3, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): COc1cccc(N2CCN(CCCCn3ncc(=O)n(C)c3=O)CC2)c1
InChIKey: PGGCRGAETLNAJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor by radioligand binding assay
Measurement: Ki = 33.7 nM (pChEMBL 7.46999979019165)
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: Beta-glucosidase (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P27034
Assay: Inhibition of Agrobacterium sp. beta-glucosidase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 588.73, ALogP 1.67, HBA 10, HBD 5, PSA 159.6, QED 0.19
Compound (SMILES): Cc1ccc2c(c1C)CNCC2c1ccccc1
InChIKey: SKICAFCTFOTCMD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 237.35, ALogP 3.54, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Cc1ccc2c(c1C)CN(C)CC2c1ccccc1
InChIKey: KJSYAMNHDJSTMY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 251.37, ALogP 3.88, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCN1Cc2c(ccc(C)c2C)C(c2ccccc2)C1
InChIKey: KXHNOIFAYOEWOY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.4, ALogP 4.27, HBA 1, HBD 0, PSA 3.24, QED 0.78
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 by calcium influx functional assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 549.66, ALogP 5.04, HBA 4, HBD 1, PSA 69.72, QED 0.53
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCNC(=O)CCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cccc12
InChIKey: JDOSPTGVHAVBLK-USXZWKKNSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P27034
Assay: Inhibition of Agrobacterium sp. beta-glucosidase
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 552.69, ALogP -0.38, HBA 9, HBD 6, PSA 162.67, QED 0.18
Compound (SMILES): CC(C)N(CCOCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: YCWITRCBYBPYQM-NRFANRHFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of mu calpain in porcine erythrocyte
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
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 by calcium influx functional assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 567.67, ALogP 5.17, HBA 5, HBD 2, PSA 87.74, QED 0.48
Compound (SMILES): CN(CCOCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: VJBWMWZRYZVGSD-IBGZPJMESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of mu calpain in porcine erythrocyte
Measurement: Ki = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 340.42, ALogP 2.65, HBA 3, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): CCN(CCOCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: GRUIKIPDQOYGOM-FQEVSTJZSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of mu calpain in porcine erythrocyte
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 354.45, ALogP 3.04, HBA 3, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): O=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2cc(F)ccc2o1
InChIKey: AFEWGFHFGCROEB-NRFANRHFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 442.51, ALogP 5.09, HBA 5, HBD 3, PSA 79.19, QED 0.4
Compound (SMILES): Cc1ccc2c(c1C)CN(C(=O)N(C)CCCN(C)C)CC2c1ccccc1
InChIKey: RLYICDBCHGJISR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 379.55, ALogP 4.25, HBA 2, HBD 0, PSA 26.79, QED 0.78
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 VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to f7a
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 431.41, ALogP 3.42, HBA 6, HBD 5, PSA 179.22, QED 0.13
Compound (SMILES): Cc1cc(OCc2cccc(Cl)c2)cc(N2C(=O)c3ccccc3C2=O)c1
InChIKey: ICUFUKKJAFIRMS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGlu5 receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 377.83, ALogP 5.03, HBA 3, HBD 0, PSA 46.61, QED 0.6
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 3'-processing step
Measurement: IC50 = 100000 nM (pChEMBL 4)
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 3'-processing step
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
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: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 318.72, ALogP 2.24, HBA 6, HBD 3, PSA 125.95, QED 0.74
Compound (SMILES): COc1cc(NC(=O)CN(C)C)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: JFUKWQSIQVDPHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 403.83, ALogP 2.15, HBA 7, HBD 3, PSA 132.27, QED 0.67
Compound (SMILES): N[C@H](CNc1cncc(Oc2cccc3cnccc23)c1)Cc1c[nH]c2ccccc12
InChIKey: MVTVTYOUUHYCFU-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 409.49, ALogP 4.89, HBA 5, HBD 3, PSA 88.85, QED 0.36
Compound (SMILES): Cc1cc(OCc2cccc(C#N)c2)cc(N2C(=O)c3ccccc3C2=O)c1
InChIKey: RLFQLTJPNOLRRT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGlu5 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 368.39, ALogP 4.25, HBA 4, HBD 0, PSA 70.4, QED 0.65
Compound (SMILES): Cc1cc(OCc2ccc(Cl)cc2)cc(N2C(=O)c3ccccc3C2=O)c1
InChIKey: HOOJODKISSPNEE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGlu5 receptor
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 377.83, ALogP 5.03, HBA 3, HBD 0, PSA 46.61, QED 0.6
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 513.01, ALogP 5.47, HBA 5, HBD 2, PSA 87.47, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(N3CCCc4ccccc43)CC2)C1
InChIKey: QGFWMCFQLODLJF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 628.64, ALogP 3.91, HBA 7, HBD 1, PSA 81.91, QED 0.43
Compound (SMILES): N[C@H](CNc1cncc(Nc2cccc3cnccc23)c1)Cc1c[nH]c2ccccc12
InChIKey: ZTSGMPMNVIVHKB-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 408.51, ALogP 4.84, HBA 5, HBD 4, PSA 91.65, QED 0.31
Compound (SMILES): N[C@H](COc1cncc2nc(-c3ccncc3)ccc12)Cc1c[nH]c2ccccc12
InChIKey: DQIXTEDFNFZMCM-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 395.47, ALogP 4.12, HBA 5, HBD 2, PSA 89.71, QED 0.45
Compound (SMILES): O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1cc(Cl)ccc1Cl
InChIKey: JCXZHFCBNFFHRC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 377.64, ALogP 4.59, HBA 4, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1ccccc1
InChIKey: AGIHDQSDUKQVDK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 308.75, ALogP 3.28, HBA 4, HBD 1, PSA 72.2, QED 0.81
Compound (SMILES): Cc1cc(N(C)c2cncnc2)cc(OCc2cccc(Cl)c2)n1
InChIKey: AMXQQNOPZVBITB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGlu5 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 340.81, ALogP 4.18, HBA 5, HBD 0, PSA 51.14, QED 0.7
Compound (SMILES): COc1cc2ccnc(C(O)c3ccccc3OC)c2cc1OC
InChIKey: APIOTDBMTZHUEJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE activity
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 325.36, ALogP 3.34, HBA 5, HBD 1, PSA 60.81, QED 0.78
Compound (SMILES): COc1ccc(C(O)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: JJZIJKXUHDFVGX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
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: Binding affinity to MC4R by membrane filtration assay
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
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: Binding affinity to MC4R by membrane filtration assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 587.58, ALogP 5.72, HBA 3, HBD 2, PSA 79.95, QED 0.21
Compound (SMILES): O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1cccs1
InChIKey: ZSLWFLGCQMUTKL-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 314.78, ALogP 3.34, HBA 5, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2nc3cc(Cl)ccc3o2)c1
InChIKey: RDEATXXVDWKZJT-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 312.74, ALogP 2.02, HBA 6, HBD 1, PSA 90.02, QED 0.8
Compound (SMILES): Cc1cc(COc2cc(C#N)cc(Cl)n2)ccn1
InChIKey: MWMMUKIHNXXNGW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGlu5 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 259.7, ALogP 2.89, HBA 4, HBD 0, PSA 58.8, QED 0.8
Compound (SMILES): COc1ccc(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: QJTBIAMBPGGIGI-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP5: fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 1 (PP1). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Screening assay (PP1 inhibitors in singlate))]
Measurement: IC50 > 67047 nM (pChEMBL 4.173999786376953)
Descriptors: MW 353.37, ALogP 3.5, HBA 6, HBD 0, PSA 66.88, QED 0.63
Compound (SMILES): Clc1ccccc1Nc1ncc2ccn(-c3ccccn3)c2n1
InChIKey: SUVZWWYGVDZFFR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 321.77, ALogP 4.21, HBA 5, HBD 1, PSA 55.63, QED 0.61
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: Binding affinity to MC4R by membrane filtration assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 581.53, ALogP 5.27, HBA 3, HBD 2, PSA 79.95, QED 0.19
Compound (SMILES): O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1cccc(Cl)c1
InChIKey: BKOSUQLHRCLSLJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 343.19, ALogP 3.94, HBA 4, HBD 1, PSA 72.2, QED 0.78
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3cc(Cl)ccc3o2)c1
InChIKey: FIBATIZLKOYTAW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 353.74, ALogP 3.19, HBA 6, HBD 1, PSA 115.34, QED 0.57
Compound (SMILES): O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1cccc(-c2ccccc2)c1
InChIKey: HNRVSAKDKBVOAP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 384.84, ALogP 4.95, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): Brc1ccccc1Nc1ncc2ccn(-c3ccccn3)c2n1
InChIKey: XCSIZNVMVBVSHP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 366.22, ALogP 4.32, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): FC(F)(F)c1ccccc1Nc1ncc2ccn(-c3ccccn3)c2n1
InChIKey: NRQSTHBBOMUCMH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 355.32, ALogP 4.58, HBA 5, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)NCC#N
InChIKey: RPWHXFWFWHAXEI-KBPBESRZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
Measurement: IC50 = 2993 nM (pChEMBL 5.519999980926514)
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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(Br)cc3)nn2CC(O)CN2CCC(N3CCc4ccccc4C3)CC2)C1
InChIKey: MUMVAWLSJMWHJO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 1775 nM (pChEMBL 5.75)
Descriptors: MW 628.64, ALogP 3.51, HBA 7, HBD 1, PSA 81.91, QED 0.43
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
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
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 by calcium influx functional assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 551.68, ALogP 5.33, HBA 4, HBD 2, PSA 78.51, QED 0.47
Compound (SMILES): COC(=O)C1C(c2ccc3occc3c2OC)=NOC1c1ccccc1
InChIKey: VYBMIDHEARFESN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 72500 nM (pChEMBL 4.139999866485596)
Descriptors: MW 351.36, ALogP 3.71, HBA 6, HBD 0, PSA 70.26, QED 0.67
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: IC50 = 76000 nM (pChEMBL 4.119999885559082)
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 activity by FRET assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 500.44, ALogP 6.18, HBA 3, HBD 1, PSA 35.58, QED 0.36
Compound (SMILES): O=C(Nc1cc(Br)ccc1N1CCNCC1)c1cccc2ccccc12.O=C(O)C(F)(F)F
InChIKey: QYLRFPPOMSQHDU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 activity by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.32, ALogP 4.26, HBA 3, HBD 2, PSA 44.37, QED 0.68
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 by calcium influx functional assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 579.73, ALogP 5.97, HBA 4, HBD 2, PSA 78.51, QED 0.4
Compound (SMILES): C=CCn1cnc2c(Br)cc(S(=O)(=O)c3cc(C(=N)N)sc3SC)cc21
InChIKey: GZEJGISDZZWNCG-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 471.43, ALogP 3.89, HBA 7, HBD 2, PSA 101.83, QED 0.25
Compound (SMILES): CN(Cc1ccc(Cl)cc1)Cc1cc(Cl)ccc1Oc1ccc(Cl)cc1O
InChIKey: NDLSKLGIQQNJGM-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 422.74, ALogP 6.78, HBA 3, HBD 1, PSA 32.7, QED 0.48
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: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 353.37, ALogP 4.32, HBA 6, HBD 0, PSA 62.42, QED 0.68
Compound (SMILES): COC(=O)c1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)ccc1-c1ccco1
InChIKey: USFPEOFASQVBMC-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 in canine whole blood
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 491.45, ALogP 4.4, HBA 8, HBD 0, PSA 104.29, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2NC(=O)c2cc3ccccc3oc2=O)CC1
InChIKey: NKNJPZKXSPBIFO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 528.4, ALogP 4.86, HBA 6, HBD 1, PSA 92.09, QED 0.49
Compound (SMILES): NCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccc(O)cc12)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: BVDOPARIEDEZMW-SZMVWBNQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE in bovine kidney
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.49, ALogP 0.04, HBA 6, HBD 6, PSA 174.77, QED 0.32
Compound (SMILES): C=CCn1cnc2cc(S(=O)(=O)c3cc(C(=N)N)sc3SC)cc(Br)c21
InChIKey: YJDVRGBEMKVBNF-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 471.43, ALogP 3.89, HBA 7, HBD 2, PSA 101.83, QED 0.25
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2ncn(CC=C(C)C)c2c1
InChIKey: QWUKQOSMVRSUGE-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 499.48, ALogP 4.67, HBA 7, HBD 2, PSA 101.83, QED 0.22
Compound (SMILES): O=C(Nc1cc(Br)ccc1N1CCNCC1)c1cc(=O)c2ccccc2o1.O=C(O)C(F)(F)F
InChIKey: OWJHDZARETUWHM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 activity by FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.29, ALogP 3.22, HBA 5, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): O=C(Nc1cc(Br)ccc1N1CCN(S(=O)(=O)c2cccs2)CC1)c1cc(=O)c2ccccc2o1
InChIKey: IRPSTPKMLHWXSQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 activity by FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 574.48, ALogP 4.38, HBA 7, HBD 1, PSA 99.93, QED 0.38
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2c(c1)ncn2CC=C(C)C
InChIKey: FFRXVGBRWDDENU-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 499.48, ALogP 4.67, HBA 7, HBD 2, PSA 101.83, QED 0.22
Compound (SMILES): O=C(NCN1CCN(c2ccccc2)CC1)c1cnccn1
InChIKey: TXNDIHFNMTUYOS-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4029 nM (pChEMBL 5.389999866485596)
Descriptors: MW 297.36, ALogP 0.99, HBA 5, HBD 1, PSA 61.36, QED 0.91
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 647.72, ALogP 3.28, HBA 8, HBD 1, PSA 108.21, QED 0.42
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2cnccn2)c2cc3c(cc21)OCO3
InChIKey: SWWQKBOKTHPLMJ-QCDXTXTGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 347.33, ALogP 1.61, HBA 7, HBD 1, PSA 90.63, QED 0.71
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
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 565.7, ALogP 5.58, HBA 4, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccccc1CNCCCc1ccccc1
InChIKey: PRLXAEWRQIJZSV-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 367.88, ALogP 5.56, HBA 3, HBD 2, PSA 41.49, QED 0.51
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
Measurement: IC50 = 7392 nM (pChEMBL 5.130000114440918)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 591.62, ALogP 5.48, HBA 4, HBD 2, PSA 78.51, QED 0.4
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccccc1CNc1cccc2ccccc12
InChIKey: PEVMUDSJNYSWKI-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 375.86, ALogP 6.6, HBA 3, HBD 2, PSA 41.49, QED 0.41
Compound (SMILES): O[C@](Cc1ccccc1)(c1ccccc1)[C@@H]1CNCCO1
InChIKey: VGJFVJKZCAUGKE-ZWKOTPCHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 283.37, ALogP 2.11, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): O[C@](Cc1ccccc1Cl)(c1ccccc1)[C@@H]1CNCCO1
InChIKey: UMMWKVQAQBVCAO-ZWKOTPCHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 317.82, ALogP 2.76, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): O[C@](Cc1ccccc1Br)(c1ccccc1)[C@@H]1CNCCO1
InChIKey: IXXMPCPWTWLRBY-ZWKOTPCHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 362.27, ALogP 2.87, HBA 3, HBD 2, PSA 41.49, QED 0.88
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(C)(C)c1cc(Cl)ccc1Oc1ccc(Cl)cc1O
InChIKey: WXBWEUMOVHVOQD-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 450.79, ALogP 7.51, HBA 3, HBD 1, PSA 32.7, QED 0.42
Compound (SMILES): CC(C)(NCc1ccc(Cl)cc1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1O
InChIKey: OLLAHMNWYVKZNL-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 436.77, ALogP 7.17, HBA 3, HBD 2, PSA 41.49, QED 0.43
Compound (SMILES): N[C@H](COc1cncc(-c2nc(-c3ccncc3)cs2)c1)Cc1ccccc1
InChIKey: MVLCNJKHGFMZMG-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 388.5, ALogP 4.22, HBA 6, HBD 1, PSA 73.92, QED 0.51
Compound (SMILES): N[C@H](COc1cncc(-c2nc(-c3cccnc3)cs2)c1)Cc1ccccc1
InChIKey: GEHWXRIGTGFLEJ-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 388.5, ALogP 4.22, HBA 6, HBD 1, PSA 73.92, QED 0.51
Compound (SMILES): COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O
InChIKey: LKPQNZRGGNOPPU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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 (unknown origin) using p-nitrophenylphosphate as substrate after 10 min
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
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 (unknown origin) using p-nitrophenylphosphate as substrate after 10 min
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 323.35, ALogP 4.32, HBA 5, HBD 0, PSA 53.19, QED 0.72
Compound (SMILES): CCOc1ccccc1C[C@@](O)(c1ccccc1)[C@@H]1CNCCO1
InChIKey: SJKATDZDYZMMAP-VQTJNVASSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 327.42, ALogP 2.5, HBA 4, HBD 2, PSA 50.72, QED 0.86
Compound (SMILES): CC(=O)N(Cc1ccc(Cl)cc1)Cc1cc(Cl)ccc1Oc1ccc(Cl)cc1O
InChIKey: BRTHBDUJWOHVLY-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.75, ALogP 6.69, HBA 3, HBD 1, PSA 49.77, QED 0.45
Compound (SMILES): CNCc1cc(Cl)ccc1Oc1ccc(Cl)cc1O
InChIKey: KBQDWEGBZLNJAR-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 298.17, ALogP 4.21, HBA 3, HBD 2, PSA 41.49, QED 0.89
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 S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibition of mouse recombinant cathepsin S
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 481.54, ALogP 4, HBA 5, HBD 2, PSA 99.06, QED 0.53
Compound (SMILES): CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: PGJBPWZKMUPWKT-FHWLQOOXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE in bovine kidney
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 0.6, HBA 5, HBD 5, PSA 140.55, QED 0.37
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 in canine whole blood
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
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: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 in canine whole blood
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 468.46, ALogP 4.62, HBA 7, HBD 0, PSA 77.74, QED 0.41
Compound (SMILES): COc1cc(CC(=O)Nc2ccc([C@H](C)CC(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C
InChIKey: VOCBDNRGLAJDJJ-GOSISDBHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to integrin alpha-4-beta-1 expressed in jurkat J6 cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 475.55, ALogP 5.41, HBA 4, HBD 4, PSA 116.76, QED 0.33
Compound (SMILES): Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)ccc1-c1cocn1
InChIKey: ABPKHTIKJVSNLN-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 in canine whole blood
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 448.43, ALogP 4.32, HBA 7, HBD 0, PSA 90.88, QED 0.46
Compound (SMILES): Cc1ccc2c(c1C)CN(C(C)C)CC2c1ccccc1
InChIKey: ZFXCLXGEFWLVGL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 279.43, ALogP 4.66, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): O=C(NCN1CCN(c2ccccn2)CC1)c1cnccn1
InChIKey: ZMLWYLGWZBJBDQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.35, ALogP 0.38, HBA 6, HBD 1, PSA 74.25, QED 0.88
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(-c3ccc(CCC(=O)O)cc3)c2=O)cc1
InChIKey: ZBSUYSJJZKOMOS-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to integrin alpha-4-beta-1 expressed in jurkat J6 cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 467.53, ALogP 5.47, HBA 4, HBD 3, PSA 100.43, QED 0.34
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2ccccc21
InChIKey: KHZWCWOAQSMPGM-WQLSENKSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 308.37, ALogP 2.55, HBA 5, HBD 1, PSA 59.28, QED 0.74
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2cc(F)ccc21
InChIKey: ILMIOJQFFIDLSZ-SDQBBNPISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 326.36, ALogP 2.69, HBA 5, HBD 1, PSA 59.28, QED 0.74
Compound (SMILES): CC(C)C[C@H](NCC(F)(F)F)C(=O)NCC#N
InChIKey: MSRWDLHUZQLUCC-QMMMGPOBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.36, ALogP 2.75, HBA 3, HBD 2, PSA 64.92, QED 0.64
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2cc(Cl)ccc21
InChIKey: QKHVMAYJJONYLG-SDQBBNPISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 342.81, ALogP 3.21, HBA 5, HBD 1, PSA 59.28, QED 0.73
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2c(Br)cccc21
InChIKey: RJHODMFMHFNXKL-YFHOEESVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 387.26, ALogP 3.31, HBA 5, HBD 1, PSA 59.28, QED 0.69
Compound (SMILES): COc1cc(Nc2ncc3ccn(Cc4cccnc4)c3n2)cc(OC)c1OC
InChIKey: RHRGAUSZRJCNPR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.43, ALogP 3.64, HBA 8, HBD 1, PSA 83.32, QED 0.51
Compound (SMILES): COc1cc(Nc2ncc3ccn(CCc4cccnc4)c3n2)cc(OC)c1OC
InChIKey: CDEPJOZGPLXGCF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 3.84, HBA 8, HBD 1, PSA 83.32, QED 0.48
Compound (SMILES): O=C(Nc1cc(Br)ccc1N1CCNCC1)c1ccc2ccccc2n1.O=C(O)C(F)(F)F
InChIKey: FNDZGWJYCIRPPU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 activity by FRET assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 411.3, ALogP 3.66, HBA 4, HBD 2, PSA 57.26, QED 0.69
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4ccc(C)cn4)c3n2)cc(OC)c1OC
InChIKey: NVWUGYSBVNNVAP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP 3.89, HBA 8, HBD 1, PSA 83.32, QED 0.53
Compound (SMILES): CCOC(=O)Cc1cnc(Nc2cc(OC)c(OC)c(OC)c2)nc1Cl
InChIKey: ZDYQJRGXZWQGOS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.82, ALogP 3.01, HBA 8, HBD 1, PSA 91.8, QED 0.55