lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(c1)C(O)CCO2
InChIKey: IOWHBWAURDUJKJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Binding affinity to biotinylated N-terminal 6His-tagged/TEV cleavage site-fused human NIK by SPR analysis
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 164.2, ALogP 1.81, HBA 2, HBD 1, PSA 29.46, QED 0.63
Compound (SMILES): C=CCNCC1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIKey: FYPGSJVROLPAHA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 334.46, ALogP 4.73, HBA 3, HBD 2, PSA 33.29, QED 0.59
Compound (SMILES): C[C@@H](C#N)NC(=O)[C@@H](N)C(C)(C)C
InChIKey: YHUWLCRDWQAQJY-NKWVEPMBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 4422 nM (pChEMBL 5.349999904632568)
Descriptors: MW 183.25, ALogP 0.39, HBA 3, HBD 2, PSA 78.91, QED 0.65
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4c(O)cc(Cl)cc4Cl)c3O)nc2c1
InChIKey: JBIXKWJURQJWBD-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 529.34, ALogP 4.54, HBA 6, HBD 7, PSA 193.61, QED 0.13
Compound (SMILES): N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1ccc2ccccc2c1
InChIKey: SSHCMKZQSHDADT-ZFTMLNQLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 381.48, ALogP 4.75, HBA 4, HBD 1, PSA 61.03, QED 0.5
Compound (SMILES): C=CCc1cc(C)cc2c(=O)oc3c(C)c(O)ccc3c12
InChIKey: KIXZZFGYIQRQPT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.32, ALogP 4, HBA 3, HBD 1, PSA 50.44, QED 0.44
Compound (SMILES): C=Cc1cc(C)cc2c(=O)oc3c(C)c(O)ccc3c12
InChIKey: YERWNPWXTZFJOJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.91, HBA 3, HBD 1, PSA 50.44, QED 0.54
Compound (SMILES): CCc1cc(OC)cc2c(=O)oc3c(C)c(O)ccc3c12
InChIKey: RENXKFQJFVGQMB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 9830 nM (pChEMBL 5.010000228881836)
Descriptors: MW 284.31, ALogP 3.53, HBA 4, HBD 1, PSA 59.67, QED 0.58
Compound (SMILES): C=CCOCC1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIKey: ULUIFFMKNJLGOU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 335.45, ALogP 5.15, HBA 3, HBD 1, PSA 30.49, QED 0.58
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIKey: FLXKJKBDBACQDP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 351.52, ALogP 5.87, HBA 3, HBD 1, PSA 21.26, QED 0.52
Compound (SMILES): CC(C)(Oc1ccc(OCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O
InChIKey: KPKPMULDXRAMNI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 460.89, ALogP 5.97, HBA 5, HBD 1, PSA 74.22, QED 0.38
Compound (SMILES): CC(C)(Oc1cccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)c1)C(=O)O
InChIKey: UCLRDDFYVYAFHG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 474.91, ALogP 6.36, HBA 5, HBD 1, PSA 74.22, QED 0.33
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(Cl)c4)c3O)nc2c1
InChIKey: FXBYCOIBSNRTHQ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 478.89, ALogP 4.18, HBA 5, HBD 6, PSA 173.38, QED 0.17
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(F)cc(F)c4)c3O)nc2c1
InChIKey: ZLNHFHLDTQEYRH-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 480.43, ALogP 3.81, HBA 5, HBD 6, PSA 173.38, QED 0.17
Compound (SMILES): NCCOc1cncc(/C=C/c2ccncc2)c1
InChIKey: ZMBDLCDLIZXFHY-OWOJBTEDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 241.29, ALogP 1.98, HBA 4, HBD 1, PSA 61.03, QED 0.87
Compound (SMILES): CC(=O)OC1OCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: BNGWXRGSXSJXMS-ZVUCNBDQSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P07384
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 596.75, ALogP 4.36, HBA 8, HBD 4, PSA 134.86, QED 0.24
Compound (SMILES): NCCCOc1cncc(/C=C/c2ccncc2)c1
InChIKey: KVYKDXMRLMPSGQ-NSCUHMNNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 14710 nM (pChEMBL 4.829999923706055)
Descriptors: MW 255.32, ALogP 2.37, HBA 4, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): CCCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIKey: OTAVWHYNRBBEDJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 353.53, ALogP 6.09, HBA 3, HBD 1, PSA 21.26, QED 0.63
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(Cl)cc2)o1
InChIKey: DSQHSSRIEMGNLG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 381.83, ALogP 3.87, HBA 8, HBD 2, PSA 93.69, QED 0.52
Compound (SMILES): N[C@H](COc1cnc(Cl)c(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: CQVACJFVYXJFFS-UEKDZROGSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 404.9, ALogP 4.73, HBA 4, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): CCOc1ccc(CCc2c[nH]c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1
InChIKey: CJZBCEIKNYCEBR-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity against SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.5, ALogP 1.53, HBA 7, HBD 5, PSA 124.4, QED 0.36
Compound (SMILES): Cn1cnc(NCc2cccnc2)c1-c1nnc(Nc2ccc(Cl)cc2)o1
InChIKey: CIGWGSDXHAORBV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.83, ALogP 3.87, HBA 8, HBD 2, PSA 93.69, QED 0.52
Compound (SMILES): Cn1cnc(NCc2ccccn2)c1-c1nnc(Nc2ccc(Cl)cc2)o1
InChIKey: DDELVQRHOIJSSX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.83, ALogP 3.87, HBA 8, HBD 2, PSA 93.69, QED 0.52
Compound (SMILES): CCc1ccc(Cc2c[nH]c3ccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc23)cc1
InChIKey: JUKBYZVOZNYJIY-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity against SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 397.47, ALogP 1.84, HBA 5, HBD 5, PSA 105.94, QED 0.45
Compound (SMILES): CN1CCN(C2C[C@@H](Oc3ccc(Cl)cc3)c3c(c4ccccc4n3CCCN3CCCCC3)C2=O)CC1
InChIKey: RQXBPIGIJBKCME-PLYLYKGUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY1 receptor expressed in CHO cells
Measurement: IC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 535.13, ALogP 5.49, HBA 6, HBD 0, PSA 40.95, QED 0.4
Compound (SMILES): N[C@H](COc1cncc(/C=C/c2ccncc2)c1)C(c1ccccc1)c1ccccc1
InChIKey: ATMJJEZNNJSDSO-TYBKAHOSSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 407.52, ALogP 5.19, HBA 4, HBD 1, PSA 61.03, QED 0.44
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccncc2)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: QRHJBLQSZVTJTA-NGXTUNLOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 679.82, ALogP 4.1, HBA 8, HBD 5, PSA 153.12, QED 0.14
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccc(/C=C/c2ccccc2)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: MYCHAQXKDYLAGD-MDKKUHPCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 704.87, ALogP 5.21, HBA 7, HBD 5, PSA 140.23, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](CC[C@H]1Cc2ccccc2CN1)Cc1ccccc1
InChIKey: CCZXZVFJUFMBBA-NWAHQLIBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity to MC1 receptor
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 567.78, ALogP 4.79, HBA 4, HBD 4, PSA 103.47, QED 0.14
Compound (SMILES): Cn1cnc(NCCc2ccc3c(c2)OCO3)c1-c1nnc(Nc2ccc(Cl)cc2)o1
InChIKey: IKGJNEBAOUMBHM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in 293 adenovirus transfected kidney cells by cell-based ELISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.88, ALogP 4.25, HBA 9, HBD 2, PSA 99.26, QED 0.44
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N(C)[C@@H](CC1CC1)C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1)C1CCCCC1
InChIKey: NRBGWZQULLFDCQ-OOWXYQDFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 711.86, ALogP 2.86, HBA 8, HBD 5, PSA 200.31, QED 0.13
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N(C)[C@@H](CC1CC1)C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1)C1CCCCC1
InChIKey: ZPKDOCXSELIIGV-OMVUIKPJSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 738.93, ALogP 2.86, HBA 8, HBD 4, PSA 183.32, QED 0.16
Compound (SMILES): CC(C)CC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: QKXAPDZEXRNRNW-UKRMLWEFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 712.89, ALogP 2.47, HBA 8, HBD 4, PSA 183.32, QED 0.23
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccccc1
InChIKey: QHFTWQLONUZXEB-UKRMLWEFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 710.87, ALogP 2.22, HBA 8, HBD 4, PSA 183.32, QED 0.22
Compound (SMILES): CN1CCC(Oc2cccc3ncnc(Nc4ccc(F)c(Cl)c4)c23)CC1
InChIKey: ZLOBJGZBDVGEJY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against EGFR
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 386.86, ALogP 4.64, HBA 5, HBD 1, PSA 50.28, QED 0.71
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)c1ccccc1
InChIKey: JQBKYSQXCVMPJQ-DOCQBQAVSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 736.91, ALogP 2.76, HBA 8, HBD 4, PSA 183.32, QED 0.21
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1cccc(C#Cc2ccccc2)c1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: XHJMPUZUZVEPNJ-PAMYEKIESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 702.85, ALogP 4.44, HBA 7, HBD 5, PSA 140.23, QED 0.12
Compound (SMILES): CN(CC#N)C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: AUEKQTRRTPBCBB-BKTGGRMESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 277.37, ALogP 0.63, HBA 4, HBD 2, PSA 90.35, QED 0.74
Compound (SMILES): O=C1CC[C@@H](Oc2ccc(Cl)cc2)c2c1c1ccccc1n2CCCN1CCCCC1
InChIKey: ZWWDBHPYMHQUBH-XMMPIXPASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY1 receptor expressed in CHO cells
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 436.98, ALogP 6.27, HBA 4, HBD 0, PSA 34.47, QED 0.46
Compound (SMILES): O=C1c2c(n(CCCN3CCCCC3)c3ccccc23)[C@H](Oc2ccc(Cl)cc2)CC1N1CCOCC1
InChIKey: SLQATEXLOSCKLW-SSYAZFEXSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY1 receptor expressed in CHO cells
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 522.09, ALogP 5.58, HBA 6, HBD 0, PSA 46.94, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(-c2cccc(-c3cc(C(N)=O)cc(C(=O)O)c3)c2)cc1
InChIKey: OBMYSEDXBIHVBU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Competitive inhibition against human DHODH
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.45, ALogP 5.12, HBA 2, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): CN1CCN(CCCOc2cc(OC3CCOCC3)c3c(Nc4ccc(F)c(Cl)c4)ncnc3c2)CC1
InChIKey: UYNGIWGAHXGANL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against EGFR
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 530.04, ALogP 4.74, HBA 8, HBD 1, PSA 71.98, QED 0.4
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc3c(C(F)(F)F)cc(=O)oc3c2C)cc1)C(=O)O
InChIKey: DUYSLKPVWQFSOB-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 492.49, ALogP 6.01, HBA 5, HBD 1, PSA 85.97, QED 0.28
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc3c(C)cc(O)nc3c2)cc1)C(=O)O
InChIKey: VWOYBFSENDRFBQ-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 423.51, ALogP 5.14, HBA 5, HBD 2, PSA 88.88, QED 0.44
Compound (SMILES): C#CCCCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: LWZOHIDILGLXGF-INIZCTEOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 412.53, ALogP 1.87, HBA 6, HBD 2, PSA 95.94, QED 0.31
Compound (SMILES): C/C=C/COc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: ZYZUZMRFPDIWGW-RGDDUWESSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 400.52, ALogP 2.03, HBA 6, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): CC(=O)N1Cc2ccccc2CCc2ccccc21
InChIKey: IFIUAJMVHXAYCZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 251.33, ALogP 3.34, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CC(=O)N1Cc2ccccc2COc2ccccc21
InChIKey: UTZDBQWPULQUIA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 253.3, ALogP 3.13, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4ccccc4)c3O)nc2c1
InChIKey: FXLFNEVHWHPROF-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 444.45, ALogP 3.53, HBA 5, HBD 6, PSA 173.38, QED 0.19
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)/C=C/c1coc2ccccc12.N
InChIKey: IJEYBIXDRWLBLA-PTMBRCMFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.49, ALogP 2.36, HBA 5, HBD 3, PSA 128.95, QED 0.4
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)Nc1cncc(/C=C/c2ccncc2)c1
InChIKey: LCQILRAPFBHLAD-YJJPMGAVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 344.42, ALogP 3.16, HBA 4, HBD 2, PSA 80.9, QED 0.72
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: SHTYCRVVDNRZDY-HNNXBMFYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 402.54, ALogP 2.26, HBA 6, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): CCCCC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: ZMAYDSCNOCAOHA-SFHVURJKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 440.59, ALogP 2.65, HBA 6, HBD 2, PSA 95.94, QED 0.29
Compound (SMILES): Brc1ccc2c(c1)CNc1c(NCc3ccccc3)ncnc1O2
InChIKey: IKNBLPJKSTZMSC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 383.25, ALogP 4.57, HBA 5, HBD 2, PSA 59.07, QED 0.69
Compound (SMILES): Fc1ccc2c(c1)CNc1c(NCc3ccccc3)ncnc1O2
InChIKey: PBYYAOQNRJEOJN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.34, ALogP 3.95, HBA 5, HBD 2, PSA 59.07, QED 0.76
Compound (SMILES): CC(=O)N1Cc2cc(-c3ccccc3CO)ccc2CCc2cc(Cl)ccc21
InChIKey: LJMNRDCXXURDCB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 391.9, ALogP 5.15, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(CO)c4)c3O)nc2c1
InChIKey: VJFXQCZDVMQZRU-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 474.47, ALogP 3.02, HBA 6, HBD 7, PSA 193.61, QED 0.15
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1ccccc1Cn1ccc2ncnc-2c1
InChIKey: VPNCDWTXGGEJJI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 428.83, ALogP 4.85, HBA 5, HBD 1, PSA 69.04, QED 0.45
Compound (SMILES): Fc1ccc2c(c1)CNc1c(Nc3cccc(-c4ccccc4)c3)ncnc1O2
InChIKey: PHNVKBDORVSXOC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.41, ALogP 5.74, HBA 5, HBD 2, PSA 59.07, QED 0.47
Compound (SMILES): COc1ccc2c(c1)CNc1c(Nc3cccc(-c4ccccc4)c3)ncnc1O2
InChIKey: GGBSUWUKBQYWCO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 5.61, HBA 6, HBD 2, PSA 68.3, QED 0.47
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)nc2c1
InChIKey: PUUQNMDXLJJKHW-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 489.44, ALogP 3.44, HBA 7, HBD 6, PSA 216.52, QED 0.09
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4ccccc4[N+](=O)[O-])c3O)nc2c1
InChIKey: PFMNUTNXLWAKMB-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 489.44, ALogP 3.44, HBA 7, HBD 6, PSA 216.52, QED 0.09
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(OCCNC(=O)OC(C)(C)C)ccc4n3)[C@H]12
InChIKey: PTPGUVSLWOYUEA-YRLHEAMLSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 520.67, ALogP 6.16, HBA 6, HBD 1, PSA 86.75, QED 0.36
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1c(C)ccc(C)c12
InChIKey: ZTVCPFUWMHXMFT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 3074 nM (pChEMBL 5.510000228881836)
Descriptors: MW 254.28, ALogP 3.58, HBA 3, HBD 1, PSA 50.44, QED 0.49
Compound (SMILES): COc1cccc2c1CNc1c(Nc3cccc(Br)c3)ncnc1O2
InChIKey: RLYFOVPRRVWYRF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.25, ALogP 4.71, HBA 6, HBD 2, PSA 68.3, QED 0.67
Compound (SMILES): FC(F)(F)Oc1ccc2c(c1)CNc1c(Nc3cccc(Br)c3)ncnc1O2
InChIKey: GXPRXNNSELWLQP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.22, ALogP 5.6, HBA 6, HBD 2, PSA 68.3, QED 0.54
Compound (SMILES): CC(C)c1cccc(-c2cc(C(CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)c1
InChIKey: MHTDJBUJRHPIOY-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 486.53, ALogP 4.65, HBA 5, HBD 6, PSA 173.38, QED 0.16
Compound (SMILES): N#Cc1cccc(-c2cc(C(CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)c1
InChIKey: GGKPWIXGKBVTFC-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 469.46, ALogP 3.4, HBA 6, HBD 6, PSA 197.17, QED 0.17
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(N)ccc4n3)[C@H]12
InChIKey: BCSXCQXCIPPCRN-AZWBFLDOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 376.5, ALogP 4.83, HBA 4, HBD 1, PSA 65.21, QED 0.6
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1c(C)c(NC=O)ccc12
InChIKey: OYUULHHHSKENMH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.28, ALogP 2.84, HBA 4, HBD 2, PSA 79.54, QED 0.43
Compound (SMILES): CN1CCN(C2C[C@@H](Oc3ccc(Cl)cc3)c3c(c4ccccc4n3C[C@H]3CCN(C)C[C@@H]3F)C2=O)CC1
InChIKey: FMWQNIIEHDXZKU-JMCLVIDESA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY1 receptor expressed in CHO cells
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 539.1, ALogP 4.91, HBA 6, HBD 0, PSA 40.95, QED 0.46
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4ccccc4CS)c3O)nc2c1
InChIKey: LRTUWBVINGXQCQ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 490.54, ALogP 3.96, HBA 6, HBD 7, PSA 173.38, QED 0.11
Compound (SMILES): O=C1c2c(n(CCCN3CCCCC3)c3ccccc23)[C@H](Oc2ccc(Cl)cc2)CC1N1CCCCC1
InChIKey: KCDRUJOXDKLRND-PLYLYKGUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY1 receptor expressed in CHO cells
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 520.12, ALogP 6.73, HBA 5, HBD 0, PSA 37.71, QED 0.35
Compound (SMILES): N[C@H](COc1cc(/C=C/c2ccncc2)cnc1Cl)Cc1c[nH]c2ccccc12
InChIKey: AQDWLHMFJHACCX-UEKDZROGSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 404.9, ALogP 4.73, HBA 4, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): Cn1cc(C[C@H](N)COc2cncc(/C=C/c3ccncc3)c2)c2ccccc21
InChIKey: WSGRIPRDCJLYBR-BXKJMJEDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 384.48, ALogP 4.09, HBA 5, HBD 1, PSA 65.96, QED 0.52
Compound (SMILES): CN1CCN(C2C[C@@H](Oc3ccc(Cl)cc3)c3c(c4ccccc4n3C[C@@H]3CCNC[C@@H]3F)C2=O)CC1
InChIKey: NLNIZEJOWHVZBP-SUIRFNFVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY1 receptor expressed in CHO cells
Measurement: IC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 525.07, ALogP 4.56, HBA 6, HBD 1, PSA 49.74, QED 0.53
Compound (SMILES): COc1cc(OC)c2c(c1)Oc1ncnc(Nc3cccc(Br)c3)c1NC2
InChIKey: CNPUYEVNXXILAH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 429.27, ALogP 4.72, HBA 7, HBD 2, PSA 77.53, QED 0.62
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
InChIKey: QVTMGASDQFBYLJ-AYXCPNKJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 736.87, ALogP 1.33, HBA 7, HBD 8, PSA 230.13, QED 0.04
Compound (SMILES): CC(=O)N1Cc2cc(-c3ccccc3CN)ccc2CCc2cc(Cl)ccc21
InChIKey: BUXDXDRNZBQLBG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 390.91, ALogP 5.12, HBA 2, HBD 1, PSA 46.33, QED 0.66
Compound (SMILES): N[C@@H](Cc1cccc2ccccc12)C(=O)Nc1cncc(/C=C/c2ccncc2)c1
InChIKey: WZSVRUCBLPTNFX-KDLSMAQYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 394.48, ALogP 4.31, HBA 4, HBD 2, PSA 80.9, QED 0.51
Compound (SMILES): CN1CCN(C2C[C@@H](Oc3ccc(Cl)cc3)c3c(c4ccccc4n3C[C@@H]3CCN(C)C[C@@H]3F)C2=O)CC1
InChIKey: FMWQNIIEHDXZKU-ZRZLEGTGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY1 receptor expressed in CHO cells
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 539.1, ALogP 4.91, HBA 6, HBD 0, PSA 40.95, QED 0.46
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1)Cc1ccccc1F
InChIKey: ANQHSFFUNMTTRS-MOPGFXCFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 383.47, ALogP 2.51, HBA 3, HBD 2, PSA 75.43, QED 0.77
Compound (SMILES): N[C@H](COc1cncc(/C=C/c2ccnc(Sc3ccccc3)c2)c1)Cc1c[nH]c2ccccc12
InChIKey: SNPAXCDTDTYIEG-LTDXDOBXSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 478.62, ALogP 6.23, HBA 5, HBD 2, PSA 76.82, QED 0.26
Compound (SMILES): N[C@H](COc1cncc(/C=C/c2ccnc(SCc3ccccc3)c2)c1)Cc1c[nH]c2ccccc12
InChIKey: HHYCIRVOPHWGIH-BKRCECSGSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 492.65, ALogP 6.37, HBA 5, HBD 2, PSA 76.82, QED 0.22
Compound (SMILES): CNC(=O)c1ccccc1-c1ccc2c(c1)CN(C(C)=O)c1ccc(Cl)cc1CC2
InChIKey: WEHCHLITDGVNJP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.92, ALogP 5.02, HBA 2, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): COC(=O)c1ccccc1-c1ccc2c(c1)CN(C(C)=O)c1ccc(Br)cc1CC2
InChIKey: APBUQJIFECIIKA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 464.36, ALogP 5.55, HBA 3, HBD 0, PSA 46.61, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@H]1CCOC1O
InChIKey: YTSRZPGVQKOFFF-IGHKPKNTSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P07384
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 528.63, ALogP 2.14, HBA 8, HBD 5, PSA 138.02, QED 0.27
Compound (SMILES): Nc1cc(/C=C/c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)ccn1
InChIKey: NGPBCOMMIVWVIT-UEKDZROGSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 385.47, ALogP 3.66, HBA 5, HBD 3, PSA 102.84, QED 0.45
Compound (SMILES): Clc1ccc(Nc2nnc(-c3cccc4cnccc34)c3ccccc23)cc1
InChIKey: RXWBASVYZOFLRF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 382.85, ALogP 6.24, HBA 4, HBD 1, PSA 50.7, QED 0.4
Compound (SMILES): COc1ccc2nc(/C=C/[C@H]3[C@@H]4CCCC[C@H]4C[C@H]4C(=O)O[C@H](C)[C@@H]34)ccc2c1OC
InChIKey: JBQCUILLYRJGCN-BJSRAGJFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 421.54, ALogP 5.27, HBA 5, HBD 0, PSA 57.65, QED 0.63
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc(C3CCCCC3)cc2Cl)cc1)C(=O)O
InChIKey: NGDLNDXURJLNCZ-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 459.03, ALogP 7.28, HBA 3, HBD 1, PSA 55.76, QED 0.36
Compound (SMILES): CCCN(CC#N)C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2
InChIKey: RHZULYHKWIWQSM-UZZMVUAXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 289.42, ALogP 2.29, HBA 3, HBD 1, PSA 70.12, QED 0.79
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc(OCC(F)(F)F)cc2Cl)cc1)C(=O)O
InChIKey: BOWUIVFUALBKNR-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.9, ALogP 6.17, HBA 4, HBD 1, PSA 64.99, QED 0.37
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(O)c4)c3O)nc2c1
InChIKey: AQESQZZCMQJOJU-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 460.45, ALogP 3.24, HBA 6, HBD 7, PSA 193.61, QED 0.16
Compound (SMILES): CC(=O)Nc1ccc2nc(/C=C/[C@H]3[C@@H]4CCCC[C@H]4C[C@H]4C(=O)O[C@H](C)[C@@H]34)ccc2c1
InChIKey: PZQYMDQMLYFNMZ-HHJHXYBCSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.54, ALogP 5.21, HBA 4, HBD 1, PSA 68.29, QED 0.69
Compound (SMILES): Cn1cc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cn1
InChIKey: ZPLFKUSZVLGCOV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.8, ALogP 4.43, HBA 5, HBD 1, PSA 55.63, QED 0.6
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: CVZIHNYAZLXRRS-HNNXBMFYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 398.51, ALogP 1.48, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): C#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: KLSLMSQYLRDFGN-AWEZNQCLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 384.48, ALogP 1.09, HBA 6, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2cnccn2)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: ZVJGKGLHDPSKJH-PEAUBYLHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 680.81, ALogP 3.5, HBA 9, HBD 5, PSA 166.01, QED 0.14
Compound (SMILES): CCn1ccn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: RYKBQSSZEXHGJL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 376.37, ALogP 4, HBA 5, HBD 0, PSA 63.09, QED 0.54
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: MCHDZFRIUNRJGL-GZXHTMMISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity to MC1 receptor
Measurement: Ki = 2276 nM (pChEMBL 5.639999866485596)
Descriptors: MW 690.85, ALogP 1.59, HBA 6, HBD 7, PSA 192.83, QED 0.06
Compound (SMILES): CCC(=O)Nc1ccc2nc(/C=C/[C@H]3[C@@H]4CCCC[C@H]4C[C@H]4C(=O)O[C@H](C)[C@@H]34)ccc2c1
InChIKey: YLECZSFAZFNGTC-UFGMQQEISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 432.56, ALogP 5.6, HBA 4, HBD 1, PSA 68.29, QED 0.64
Compound (SMILES): CC(=O)N1Cc2ccccc2CCc2ccc(Cl)cc21
InChIKey: AXSZKEZVNUSREF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 285.77, ALogP 3.99, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): C#CCCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: ZWHGUGYVAMXPJZ-HNNXBMFYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 398.51, ALogP 1.48, HBA 6, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccccc2Cn2ccc3ncnc-3c2)cc1
InChIKey: SBZVSUZLWIAPIJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 384.48, ALogP 4.98, HBA 4, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): COc1ccc2c(c1)Oc1ncnc(Nc3ccc(F)c(Cl)c3)c1NC2
InChIKey: JOFQQHKMORZRGK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.79, ALogP 4.74, HBA 6, HBD 2, PSA 68.3, QED 0.69
Compound (SMILES): COc1ccc2c(c1)CNc1c(Nc3ccc(F)c(Cl)c3)ncnc1O2
InChIKey: WFZQPBLGVOTMEJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 372.79, ALogP 4.74, HBA 6, HBD 2, PSA 68.3, QED 0.69
Compound (SMILES): CC(=O)N1Cc2cc(Br)ccc2CCc2ccccc21
InChIKey: IWZPMVGKGUWIMO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 330.23, ALogP 4.1, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(OCC(N)=O)ccc4n3)[C@H]12
InChIKey: WLOQUEZIGLUMHA-GGKDEEGVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 434.54, ALogP 4.12, HBA 5, HBD 1, PSA 91.51, QED 0.72
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccccc2Cn2ccc3cnccc32)cc1
InChIKey: VZLXMVSBJXRICD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 369.47, ALogP 5.46, HBA 3, HBD 1, PSA 46.92, QED 0.51
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccccc2Cn2ccc3ncnc-3c2)cc1
InChIKey: WZYUGRHDRYZNJG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 370.46, ALogP 4.81, HBA 4, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): CN1CCN(C2C[C@@H](Oc3ccc(Cl)cc3)c3c(c4ccccc4n3C[C@H]3CCNC[C@@H]3F)C2=O)CC1
InChIKey: NLNIZEJOWHVZBP-FFCXENKVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY1 receptor expressed in CHO cells
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 525.07, ALogP 4.56, HBA 6, HBD 1, PSA 49.74, QED 0.53
Compound (SMILES): CNc1cc(/C=C/c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)ccn1
InChIKey: UJBAOFINUSTMCY-YJJPMGAVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 399.5, ALogP 4.12, HBA 5, HBD 3, PSA 88.85, QED 0.41
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CN(C(C)=O)c2ccc(Cl)cc2CC3)c1
InChIKey: UXPVKUCIVROFRX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.9, ALogP 5.67, HBA 2, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CN(C(C)=O)c2ccc(Cl)cc2CC3)cc1
InChIKey: RBQSRGDVFODWBU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 391.9, ALogP 5.67, HBA 2, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): C=Cc1cc(OC)cc2c(=O)oc3c(C)c(O)ccc3c12
InChIKey: GYTKTHIBPORIKN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.3, ALogP 3.61, HBA 4, HBD 1, PSA 59.67, QED 0.58
Compound (SMILES): Cc1cc2c(=O)oc3c(C)c(O)ccc3c2c(C)c1Br
InChIKey: JIZKVJIMQBNEJT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.18, ALogP 4.34, HBA 3, HBD 1, PSA 50.44, QED 0.49
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccc(C#Cc2cccnc2)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: FFUVEXRFABJFNM-DIKLSXIISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 703.84, ALogP 3.83, HBA 8, HBD 5, PSA 153.12, QED 0.12
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2c(C)noc2C)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: UDXFVUKEFBJVDS-VFFWHYEPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 697.83, ALogP 4.31, HBA 9, HBD 5, PSA 166.26, QED 0.14
Compound (SMILES): CC(C)COC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)OC(C)(C)C
InChIKey: PZNQNEIDPKKXQD-INIZCTEOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 428.51, ALogP 2.76, HBA 6, HBD 2, PSA 122.24, QED 0.55
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1cccc(-c2ccccc2)c1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: VRHMUDZOQARZCA-MCGMGUOFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 678.83, ALogP 4.71, HBA 7, HBD 5, PSA 140.23, QED 0.14
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1ccccc1Cn1ccc2cnccc21
InChIKey: XANYKIIYICQXDQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 427.84, ALogP 5.5, HBA 4, HBD 1, PSA 56.15, QED 0.41
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(Cl)cc2)c1
InChIKey: JAFPZYCIYCKDRH-FQEVSTJZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 401.94, ALogP 4.02, HBA 3, HBD 3, PSA 70.23, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(C)(C)C)C(=O)N[C@H]1CCOC1O
InChIKey: ZEPJUNYIGZQROD-YBSOJNAPSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P07384
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 354.1 nM (pChEMBL 6.449999809265137)
Descriptors: MW 584.74, ALogP 3.56, HBA 8, HBD 5, PSA 138.02, QED 0.24
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[C@H](N)Cc1ccccc1F
InChIKey: OEVYDSSAPNIURZ-AEFFLSMTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 355.41, ALogP 1.52, HBA 3, HBD 2, PSA 89.42, QED 0.85
Compound (SMILES): COC(=O)c1ccccc1-c1ccc2c(c1)CN(C(C)=O)c1ccc(Cl)cc1CC2
InChIKey: RRZABZMIBDVQLJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 419.91, ALogP 5.45, HBA 3, HBD 0, PSA 46.61, QED 0.52
Compound (SMILES): Cc1noc([C@@H]2Cc3ccc(NS(=O)(=O)O)cc3CN2C(=O)OC(C)(C)C)n1
InChIKey: MNNJRXJUOLNHND-AWEZNQCLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 410.45, ALogP 2.63, HBA 7, HBD 2, PSA 134.86, QED 0.74
Compound (SMILES): COc1c(C)cc2c(=O)oc3c(C)c(O)ccc3c2c1C
InChIKey: CFFZDGHCPAMSNI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 284.31, ALogP 3.59, HBA 4, HBD 1, PSA 59.67, QED 0.55
Compound (SMILES): COc1c(C)c(Br)c2c(=O)oc3c(C)c(O)ccc3c2c1C
InChIKey: IWDLFWORFMDTLN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 363.21, ALogP 4.35, HBA 4, HBD 1, PSA 59.67, QED 0.52
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc(OS(C)(=O)=O)cc2Cl)cc1)C(=O)O
InChIKey: HJIBDHCYXJHTBD-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 470.97, ALogP 4.57, HBA 6, HBD 1, PSA 99.13, QED 0.36