lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2nc(C#CC(C(C)C)N(O)C(N)=O)cc2-c2ccc(C)cc2)cc1
InChIKey: JLMBKHWPBHBNOK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) using broken rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 418.5, ALogP 4, HBA 5, HBD 2, PSA 93.61, QED 0.37
Compound (SMILES): CC(=O)CCCCCN1CCN(C)CC1
InChIKey: CUSFGABWVOUEBJ-UHFFFAOYSA-N
Target: Peroxisomal N(1)-acetyl-spermine/spermidine oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6QHF9
Assay: Ability to inhibit the deacetylation of [acetyl-3H]-N8-Acetylspermidine deacetylase in rat liver.
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 212.34, ALogP 1.38, HBA 3, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): CC(=O)CCCCCNCCCN1CCOCC1
InChIKey: XJWQLOAYKJUVIF-UHFFFAOYSA-N
Target: Peroxisomal N(1)-acetyl-spermine/spermidine oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6QHF9
Assay: Ability to inhibit the deacetylation of [acetyl-3H]-N8-Acetylspermidine deacetylase in rat liver.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 256.39, ALogP 1.45, HBA 4, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CSSCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: BVOAMFIVKMJTTG-UGUVSMLOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 497.68, ALogP 2.28, HBA 6, HBD 3, PSA 115.81, QED 0.31
Compound (SMILES): Cc1ccc2n1C=C(N1CCN(C)CC1)c1ccccc1S2
InChIKey: RLPMXJWKLTTXDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards 5-hydroxytryptamine 2A receptor in rat tissue homogenate using [3H]ketanserin as radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 311.45, ALogP 3.46, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(-c2ccc(C(=O)Nc3ccccc3)cc2)cc1
InChIKey: LBSPPOJIJNRUTG-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 395.44, ALogP 3.46, HBA 4, HBD 2, PSA 100.54, QED 0.67
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(Br)o1)n2C1CCCCC1
InChIKey: XXTJWYQPSKXGGB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.25, ALogP 5.26, HBA 4, HBD 1, PSA 68.26, QED 0.66
Compound (SMILES): CO[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: MNRGKDPLVYDHCV-YESZJQIVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human Prothrombin
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 403.48, ALogP 0.1, HBA 5, HBD 3, PSA 140.11, QED 0.22
Compound (SMILES): O=C(O)Cc1ccccc1OCCC1Oc2ccccc2N(CCCCCCO)C1=O
InChIKey: NHWYNBPDGCEJRZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.5, ALogP 3.43, HBA 5, HBD 2, PSA 96.3, QED 0.5
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1S)CC(C)C
InChIKey: GHRJWXDBCCXKGI-UXHICEINSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity was tested against human collagenase (MMP-1)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.57, ALogP 3.65, HBA 3, HBD 3, PSA 58.2, QED 0.56
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)O)c2ccc3c(c2)OCO3)cc1OC
InChIKey: OCBZLMNNBYZTON-CLCOLTQESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.46, ALogP 4.4, HBA 6, HBD 1, PSA 91.29, QED 0.41
Compound (SMILES): COCC(=O)Nc1ccc(-c2nc3c(N4CC5CCN(Cc6ccccc6)C5C4)ncnc3o2)cc1
InChIKey: QARNNIAFWNNLSR-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 484.56, ALogP 3.58, HBA 8, HBD 1, PSA 96.62, QED 0.43
Compound (SMILES): c1ccc(CN2CCC3CN(c4ncnc5oc(-c6ccc(-c7cccs7)cc6)nc45)CC32)cc1
InChIKey: AJJBZXSWSSKGGK-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 479.61, ALogP 5.72, HBA 7, HBD 0, PSA 58.29, QED 0.32
Compound (SMILES): CC(C)[C@H](NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C)C(=O)O
InChIKey: STUCJEURXSAYOH-OOHKFKTASA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against TEM-1 (class A) beta-lactamase
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 442.53, ALogP 0.73, HBA 7, HBD 4, PSA 136.4, QED 0.38
Compound (SMILES): C[C@H](O)[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12.[Na+]
InChIKey: KDVHTJCEYBGKFO-QSPZVXJJSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against AmpC (class C) beta-lactamase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 277.3, ALogP -1.19, HBA 5, HBD 2, PSA 111.98, QED 0.61
Compound (SMILES): C[C@H](O)[C@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12.[Na+]
InChIKey: KDVHTJCEYBGKFO-JJZRXBDJSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against AmpC (class C) beta-lactamase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 277.3, ALogP -1.19, HBA 5, HBD 2, PSA 111.98, QED 0.61
Compound (SMILES): c1ccc(CN2C[C@@H]3CCCN(c4ncnc5oc(-c6ccccc6)nc45)[C@@H]3C2)cc1
InChIKey: SCGLQKSVTNBWGC-LEWJYISDSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 411.51, ALogP 4.39, HBA 6, HBD 0, PSA 58.29, QED 0.5
Compound (SMILES): CN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: WQWSVUZCDSOQKC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 341.36, ALogP 2.51, HBA 4, HBD 1, PSA 76.07, QED 0.87
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccc(Cl)cc2)=C(\C(=O)O)c2ccc3c(c2)OCO3)cc1
InChIKey: KJMNYKCMEMNAJP-ATJXCDBQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.87, ALogP 5.04, HBA 5, HBD 1, PSA 82.06, QED 0.4
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1cccs1)n2C1CCCCC1
InChIKey: RGWUXXSYHHASOS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 326.42, ALogP 4.97, HBA 4, HBD 1, PSA 55.12, QED 0.74
Compound (SMILES): CN1CCN(CCCCOc2cc(C(=O)N3CCCCc4sccc43)ccc2NC(=O)c2ccccc2-c2ccccc2)CC1
InChIKey: SSJBBNZWJHOPCO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibitory activity against arginine vasopressin V2 receptor using [3H]AVP as radioligand in rat adrenal medulla
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 622.84, ALogP 7.06, HBA 6, HBD 1, PSA 65.12, QED 0.19
Compound (SMILES): CCN(CC)C1CCN(C(=O)CCCOc2cc(C(=O)N3CCCCc4sccc43)ccc2NC(=O)c2ccccc2-c2ccccc2)CC1
InChIKey: GNBCBCRWRBTDTP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibitory activity against arginine vasopressin V2 receptor using [3H]AVP as radioligand in rat adrenal medulla
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 692.93, ALogP 8.14, HBA 6, HBD 1, PSA 82.19, QED 0.15
Compound (SMILES): CC(=O)CCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: ZEOKLXBICHLQJB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 425.48, ALogP 3.64, HBA 5, HBD 1, PSA 93.14, QED 0.55
Compound (SMILES): CC(=O)CCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: QXPLONOPGONGBP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 439.51, ALogP 4.03, HBA 5, HBD 1, PSA 93.14, QED 0.5
Compound (SMILES): CCOc1ccc2nc(Sc3ccc(NC(=O)c4cc(C)cc(C)c4O)cc3)sc2c1
InChIKey: YTPOWDULAHXQJO-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.59, ALogP 6.42, HBA 6, HBD 2, PSA 71.45, QED 0.35
Compound (SMILES): CS(=O)(=O)NCCCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: XXCUJNNYVKJWNN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.61, ALogP 2.99, HBA 6, HBD 2, PSA 122.24, QED 0.38
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1cc3ccccc3o1)n2C1CCCCC1
InChIKey: CRCUYFNJFFPTDM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 360.41, ALogP 5.65, HBA 4, HBD 1, PSA 68.26, QED 0.51
Compound (SMILES): NC(=O)CCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: KVKWPAKOYVJKBO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 426.47, ALogP 2.53, HBA 5, HBD 2, PSA 119.16, QED 0.53
Compound (SMILES): Nc1ncc(Cc2ccc(Br)c3ccccc23)c(N)n1
InChIKey: WTVAMFYCBDVOJG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 329.2, ALogP 3.15, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(S(=O)(=O)N=[N+]=[N-])cc3)COC2=O)cc1
InChIKey: PDSBJCCQUDPGOK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 1 from ovine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.44, ALogP 2.56, HBA 6, HBD 0, PSA 143.34, QED 0.32
Compound (SMILES): O=C(Nc1ccc(-c2nc3c(N4CC5CCN(Cc6ccccc6)C5C4)ncnc3o2)cc1)c1ccc(F)cc1
InChIKey: JUFZAZPBSPFLIO-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 534.6, ALogP 5.39, HBA 7, HBD 1, PSA 87.39, QED 0.31
Compound (SMILES): COc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccc(N)cc2)CCCC1CN(C)C
InChIKey: IXNYNYQNFGSYRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Ability to displace [3H]LSD from human 5-hydroxytryptamine 6 receptor transiently expressed in COS-7 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 413.54, ALogP 3.45, HBA 6, HBD 1, PSA 77.56, QED 0.65
Compound (SMILES): COc1ccc2c(c1)c1c(n2S(=O)(=O)c2cccc3ccccc23)CCCC1CN(C)C
InChIKey: SAHVYMKUXSVQNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Ability to displace [3H]LSD from human 5-hydroxytryptamine 6 receptor transiently expressed in COS-7 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 448.59, ALogP 5.02, HBA 5, HBD 0, PSA 51.54, QED 0.43
Compound (SMILES): O=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc2C=C4)C=C3)cc1
InChIKey: SMOZAZLNDSFWAB-LWQDQPMZSA-N
Target: Cytochrome c (SINGLE PROTEIN), Homo sapiens
UniProt: P99999
Assay: Binding affinity to Cytochrome C
Measurement: Kd = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 790.79, ALogP 10.12, HBA 6, HBD 6, PSA 206.56, QED 0.09
Compound (SMILES): C/C(=C1/C=CC(=O)C(C(=O)O)=C1)c1ccc(O)c(C(=O)O)c1
InChIKey: GZUNJUHSRLTITI-CSKARUKUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPase 1B
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 300.27, ALogP 2.01, HBA 4, HBD 3, PSA 111.9, QED 0.74
Compound (SMILES): O=S(=O)([O-])c1cc(O)c2c(O)cc(S(=O)(=O)[O-])cc2c1.[Na+].[Na+]
InChIKey: AFGPCIMUGMJQPD-UHFFFAOYSA-L
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPase 1B
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 320.3, ALogP 0.74, HBA 6, HBD 4, PSA 149.2, QED 0.59
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: PBXNBVGNXBZXSA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.35, ALogP 1.71, HBA 5, HBD 2, PSA 117.61, QED 0.45
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CCC1OC1(C)CCC1OC1(C)C
InChIKey: SNTKYYWYFQNDPP-FOWTUZBSSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius expressed in Escherichia coli
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 398.5, ALogP 5.01, HBA 5, HBD 0, PSA 64.5, QED 0.34
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4-c4ccccc43)O2)c(=O)[nH]c1=O
InChIKey: VOTKYKWFOAKIKJ-PWRODBHTSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 447.49, ALogP 1.68, HBA 6, HBD 3, PSA 113.42, QED 0.55
Compound (SMILES): CN(C)c1cccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIKey: KTNPWLGBAAFMNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 0.1202 nM (pChEMBL 9.920000076293945)
Descriptors: MW 422.91, ALogP 3.67, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)cs1
InChIKey: HWNQACFIPKXGDV-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 297.36, ALogP 1.98, HBA 5, HBD 1, PSA 84.33, QED 0.93
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(Sc2ccccc2)cc1
InChIKey: SCYSEOZOADWASH-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 308.38, ALogP 2.7, HBA 4, HBD 1, PSA 71.44, QED 0.92
Compound (SMILES): CCCC(CC(C)=O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
InChIKey: YSSDJHOKUOKWRQ-UHFFFAOYSA-N
Target: Glutathione S-transferase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09210
Assay: The compound was tested for it's inhibitory activity against Onchocerca volvulus Glutathione S-transferase 2
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 419.5, ALogP -0.25, HBA 7, HBD 5, PSA 175.89, QED 0.24
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1C1CCc2cc(-c3ccccc3-c3nn[nH]n3)ccc21
InChIKey: PACFDFGGIPMOKL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after 60 mins by scintillation counting
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 435.54, ALogP 4.99, HBA 6, HBD 1, PSA 85.17, QED 0.43
Compound (SMILES): CC(C)OC(=O)C1C2CC3CCC1N3C/C2=C\c1cccs1
InChIKey: QKGBOUVISUKPLV-XYOKQWHBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake at dopamine transporter in rat striatum
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 317.45, ALogP 3.57, HBA 4, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)OCCc1ccc(N)cc1
InChIKey: SCOHSAGQPWTNRN-AEAFLJPSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 408.5, ALogP 3.06, HBA 6, HBD 1, PSA 81.86, QED 0.58
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)OCCc1ccc(N=C=S)cc1
InChIKey: YFNOQEKRUIFWNP-NHIVGREZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 450.56, ALogP 4.21, HBA 7, HBD 0, PSA 68.2, QED 0.36
Compound (SMILES): CN1C(=O)/C(=C(/O)Nc2ccc(Cl)cc2Cl)c2cc(Cl)ccc2C1=O
InChIKey: GDDLALIIWGWMCU-CCEZHUSRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE2 production('+' indicates 90-110% inhibition)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.64, ALogP 4.6, HBA 4, HBD 2, PSA 69.64, QED 0.44
Compound (SMILES): CCc1ccc(-c2cc(C#CC(C)N(O)C(C)=O)nn2-c2ccc(OC)cc2)cc1
InChIKey: XENSRURITZPCDA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against Cyclooxygenase using sheep seminal vesicle (SSV) enzyme (COX-1)
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.48, ALogP 4.09, HBA 5, HBD 1, PSA 67.59, QED 0.4
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)OCCc1ccc(N=[N+]=[N-])cc1
InChIKey: OAYDMTVHPKDZQE-AEAFLJPSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 434.5, ALogP 4.42, HBA 6, HBD 0, PSA 104.6, QED 0.28
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)OC(=O)NC2CCCCC2)nc1C(=O)O
InChIKey: JBRMRKFUAREDQM-VWNXMTODSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity was evaluated against human Endothelin A receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 538.65, ALogP 5.05, HBA 7, HBD 3, PSA 135.69, QED 0.33
Compound (SMILES): COc1ccc(-n2nc(C#CC(C)N(O)C(N)=O)cc2-c2ccc(Cl)cc2)cc1
InChIKey: REPFJMCRPKRDTP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against Cyclooxygenase using sheep seminal vesicle (SSV) enzyme (COX-1)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 410.86, ALogP 3.71, HBA 5, HBD 2, PSA 93.61, QED 0.39
Compound (SMILES): CN1CCCN(C2=Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: FALNVJOEUBWZEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards 5-hydroxytryptamine 2A receptor in rat tissue homogenate using [3H]ketanserin as radioligand
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 345.9, ALogP 4.2, HBA 4, HBD 0, PSA 11.41, QED 0.77
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)O)o1)n2C1CCCCC1
InChIKey: JWCWFMUXQOIBOD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.36, ALogP 4.2, HBA 5, HBD 2, PSA 105.56, QED 0.73
Compound (SMILES): Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: GLNADSQYFUSGOU-UHFFFAOYSA-J
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 872.89, ALogP 6.67, HBA 16, HBD 8, PSA 359.42, QED 0.04
Compound (SMILES): CN1CCN(CCN2CCCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccsc32)CC1
InChIKey: IAGMQISKNISZPR-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibitory activity against arginine vasopressin V2 receptor using [3H]AVP as radioligand in rat adrenal medulla
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 579.77, ALogP 5.77, HBA 6, HBD 1, PSA 59.13, QED 0.3
Compound (SMILES): CN1CCCN(C(=O)CCCOc2cc(C(=O)N3CCCCc4sccc43)ccc2NC(=O)c2ccccc2-c2ccccc2)CC1
InChIKey: AOIRKVVLTNNALR-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibitory activity against arginine vasopressin V2 receptor using [3H]AVP as radioligand in rat adrenal medulla
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 650.85, ALogP 6.97, HBA 6, HBD 1, PSA 82.19, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)NCC1C2CC3CCC1N3C/C2=C\c1cccs1
InChIKey: LZUOWUYBFWNJBN-UKTHLTGXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake at dopamine transporter in rat striatum
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 360.52, ALogP 4.14, HBA 4, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): O=C(O)Cc1ccccc1OCCC1Oc2ccccc2N(CCCCCCCO)C1=O
InChIKey: UPYPBDPTACIYLQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 441.52, ALogP 3.82, HBA 5, HBD 2, PSA 96.3, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CC(O)C2=COc3ccccc3O2)CC1
InChIKey: AWECPZGBACZYQW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonist activity of compound against Beta-1 adrenergic receptor in isolated guinea pig left atria
Measurement: Kd = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 368.43, ALogP 2.49, HBA 6, HBD 1, PSA 54.4, QED 0.88
Compound (SMILES): Nc1ncc(NCc2cccc(Cl)c2)c(N)n1
InChIKey: KJXRIQGSJNUHQP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 249.71, ALogP 1.91, HBA 5, HBD 3, PSA 89.85, QED 0.77
Compound (SMILES): CN(O)C(=O)COc1ccc2ccccc2c1
InChIKey: CUKRCYAVFZBLCW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 231.25, ALogP 2.07, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): COc1cc(C(=O)N2CCCCc3sccc32)ccc1NC(=O)c1ccccc1-c1ccccc1
InChIKey: LTZZPEJJGSQGSD-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibitory activity against arginine vasopressin V2 receptor using [3H]AVP as radioligand in rat adrenal medulla
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 482.61, ALogP 6.66, HBA 4, HBD 1, PSA 58.64, QED 0.35
Compound (SMILES): Fc1ccc(CN2CCCN(c3ncnc4oc(-c5ccccc5)nc34)CC2)cc1
InChIKey: NDVYWCNBQQBDQD-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 403.46, ALogP 4.14, HBA 6, HBD 0, PSA 58.29, QED 0.51
Compound (SMILES): c1ccc(CN2CCC3CN(c4ncnc5oc(-c6ccccc6)nc45)CC32)cc1
InChIKey: DAWMYWHZDISQCG-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.48, ALogP 4, HBA 6, HBD 0, PSA 58.29, QED 0.52
Compound (SMILES): CN(CCCNc1ncnc2oc(-c3ccccc3)nc12)c1ccccc1
InChIKey: UYLDMEYMZNRACZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 359.43, ALogP 4.22, HBA 6, HBD 1, PSA 67.08, QED 0.5
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccc(-c3ccccc3)cc2)=C(\C(=O)O)c2ccc3c(c2)OCO3)cc1
InChIKey: SKMFEFIRIQAAOM-WCTVFOPTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 492.53, ALogP 6.05, HBA 5, HBD 1, PSA 82.06, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCCC[C@H]1C=CC(=O)[C@@H]1C(=O)OC
InChIKey: FIXDKBASLLNUMM-RBBKRZOGSA-N
Target: DNA nucleotidylexotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04053
Assay: Inhibitory activity against human terminal deoxynucleotidyltransferase
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 364.57, ALogP 6.4, HBA 3, HBD 0, PSA 43.37, QED 0.18
Compound (SMILES): c1ccc(CCCNc2ncnc3oc(-c4ccccc4)nc23)cc1
InChIKey: XWLMHJLWIPIZAT-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 330.39, ALogP 4.33, HBA 5, HBD 1, PSA 63.84, QED 0.53
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)O)c2ccc(OC)cc2OC)cc1
InChIKey: JSIMPZCKNAMCFY-GYHWCHFESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 432.47, ALogP 4.68, HBA 5, HBD 1, PSA 82.06, QED 0.39
Compound (SMILES): COc1cccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)O)c2ccc3c(c2)OCO3)c1
InChIKey: FHTNDNBNHOODRZ-ATJXCDBQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.43, ALogP 4.39, HBA 5, HBD 1, PSA 82.06, QED 0.45
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3sccc32)cc1OCCCC(=O)N1CCC(N2CCCCC2)CC1)c1ccccc1-c1ccccc1
InChIKey: GBOCTZMLOKKIHJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibitory activity against arginine vasopressin V2 receptor using [3H]AVP as radioligand in rat adrenal medulla
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 704.94, ALogP 8.29, HBA 6, HBD 1, PSA 82.19, QED 0.17
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)CCC(=O)N1C(C(=O)O)CC2CCCCC21)c1ccccc1
InChIKey: BCHRVCDBKIFELQ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 476.57, ALogP 3.62, HBA 4, HBD 2, PSA 103.78, QED 0.58
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)N1C(=O)C2CC3CCCCC3N2C(=O)C1C
InChIKey: AKUCMKAPHCGRFV-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.53, ALogP 2.94, HBA 4, HBD 0, PSA 66.92, QED 0.67
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1OC1(C)CC/C=C(\C)CC[C@@H]1OC1(C)C
InChIKey: WKFGAVSBBWFQJW-RSSRVSRASA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Compound was tested for its inhibitory activity against squalene epoxidase from rat liver microsomes
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 442.73, ALogP 9.03, HBA 2, HBD 0, PSA 25.06, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NCc1ccc(O)cc1
InChIKey: LHJDLZYPKPNPHM-VXKWHMMOSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition of N-type calcium channels in IMR-32 cells.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 537.75, ALogP 4.12, HBA 7, HBD 3, PSA 107.97, QED 0.43
Compound (SMILES): CC(C)(C#N)CCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: UZIIQDCCNNDFDK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 450.54, ALogP 4.6, HBA 5, HBD 1, PSA 99.86, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: CTJCHXIAEPOGLF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 475.48, ALogP -1.72, HBA 9, HBD 4, PSA 204.84, QED 0.21
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(C1CCCCC1)n2C1CCCCC1
InChIKey: PXMHFWMADFXGJC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.44, ALogP 5.29, HBA 3, HBD 1, PSA 55.12, QED 0.83
Compound (SMILES): CC(C)=Cc1nc2cc(C(=O)O)ccc2n1C1CCCCC1
InChIKey: HKSGSHNGFFDVRH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 298.39, ALogP 4.66, HBA 3, HBD 1, PSA 55.12, QED 0.9
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: JWWDHQJUBYEROJ-FNHBQMBASA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory activity against protease plasmepsin-1 (Plm I) of Plasmodium falciparum
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 710.42, ALogP 1.84, HBA 8, HBD 6, PSA 157.58, QED 0.18
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/c1ccccc1)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: HXGFAZCCECFMQQ-NGDAAYTRSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory activity against protease plasmepsin-1 (Plm I) of Plasmodium falciparum
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 704.82, ALogP 3.45, HBA 8, HBD 6, PSA 157.58, QED 0.11
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@@H](C(C)CC)CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: XERCXZZGTKXDMV-HNOHIDIASA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against hepatitis C virus NS3.4A protease
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 697.92, ALogP 2.93, HBA 9, HBD 5, PSA 182.72, QED 0.13
Compound (SMILES): CCCCCCCCC(=O)NCc1cc(OC)c(O)cc1I
InChIKey: AAORACFZMYMFCG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.3, ALogP 4.37, HBA 3, HBD 2, PSA 58.56, QED 0.44
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIKey: IYDBQCZYZKQGCD-YWZLYKJASA-N
Target: Gamma-secretase subunit PEN-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory activity against gamma-secretase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.49, ALogP 3.08, HBA 4, HBD 2, PSA 84.5, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(-c2nc3c(N4CC5CCN(Cc6ccccc6)C5C4)ncnc3o2)cc1
InChIKey: QJPSGDXCCOBLIC-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 530.63, ALogP 5.18, HBA 7, HBD 1, PSA 87.39, QED 0.31
Compound (SMILES): CCCCCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: LNTYAGDQZADOFC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 439.55, ALogP 5.24, HBA 4, HBD 1, PSA 76.07, QED 0.43
Compound (SMILES): CCCCCCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: PPAUSHCRCRZLQV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 ~ 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.58, ALogP 5.63, HBA 4, HBD 1, PSA 76.07, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)COC2=O)cc1
InChIKey: CARPFYSHHSHYMZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 1 from ovine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.44, ALogP 1.21, HBA 6, HBD 1, PSA 120.6, QED 0.78
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1
InChIKey: RLCZTSJLSWOTKF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 1 from ovine
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 435.48, ALogP 1.38, HBA 7, HBD 1, PSA 123.68, QED 0.7
Compound (SMILES): CN1CCCN(CCCOc2cc(C(=O)N3CCCCc4sccc43)ccc2NC(=O)c2ccccc2-c2ccccc2)CC1
InChIKey: MGFWTVPFIGCNLG-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibitory activity against arginine vasopressin V2 receptor using [3H]AVP as radioligand in rat adrenal medulla
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 622.84, ALogP 7.06, HBA 6, HBD 1, PSA 65.12, QED 0.2
Compound (SMILES): CN(C)C1CCN(C(=O)CCCOc2cc(C(=O)N3CCCCc4sccc43)ccc2NC(=O)c2ccccc2-c2ccccc2)CC1
InChIKey: LKUCMBNAHQWPJK-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibitory activity against arginine vasopressin V2 receptor using [3H]AVP as radioligand in rat adrenal medulla
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 664.87, ALogP 7.36, HBA 6, HBD 1, PSA 82.19, QED 0.18
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1cc(=O)oc2ccccc12
InChIKey: LKSOWFDDMCSTFC-NKFKFSAASA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-lipoxygenase by MBTH-DMAB method
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 366.5, ALogP 6.59, HBA 3, HBD 0, PSA 39.44, QED 0.37
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]3(OCc4ccccc4)[C@@H](C=C(COC(=O)Cc4cc(I)c(O)c(OC)c4)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@H]1OCO2
InChIKey: ABSOHSGIQKEXPA-XAEYSEGOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of 100 nM capsaicin effect on intracellular [Ca2+] concentration in HEK293 cells expressing human TRPV1
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 756.63, ALogP 5.6, HBA 9, HBD 2, PSA 120.75, QED 0.19
Compound (SMILES): CCOc1ccc(C2=N[C@H]3C45CCN(C)C(Cc6ccc(OC)c(O)c64)[C@]54C=C[C@@]3(OC)[C@@]2(C)C4)cc1
InChIKey: UBHZAZPYIIUMET-GEVOMTDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested for its ability to displace [3H]DAMGO from mu opioid receptor in hartley guinea pig brain membrane in the presence of 100 nM of DAMGO
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 500.64, ALogP 4.52, HBA 6, HBD 1, PSA 63.52, QED 0.61
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(NCc2ccccc2)cc1
InChIKey: YIIMFUHHFMAKDZ-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 305.36, ALogP 2.16, HBA 4, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)CC2C(=O)O)C1
InChIKey: KXNPVXPOPUZYGB-JOKDJRIQSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory Activity against bovine alpha-thrombin
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 508.65, ALogP 0.7, HBA 6, HBD 5, PSA 180.21, QED 0.18
Compound (SMILES): COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1C
InChIKey: XJNXKADNQIQWEQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.42, ALogP 3.59, HBA 6, HBD 0, PSA 74.08, QED 0.66
Compound (SMILES): CSc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1
InChIKey: ZSYWCRSXTZRSPP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 395.46, ALogP 4, HBA 6, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): CN1C(O)=C(C(=O)Nc2ccc(Cl)cc2Cl)c2cc(Cl)ccc2S1(=O)=O
InChIKey: MVNQQZTYQNXAOZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE-2 production
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 433.7, ALogP 4.15, HBA 4, HBD 2, PSA 86.71, QED 0.74
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1OCCCCN1C(=O)c2ccccc2C1=O
InChIKey: IOXBFROQBBWJBD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 1763 nM (pChEMBL 5.75)
Descriptors: MW 447.5, ALogP 2.7, HBA 8, HBD 2, PSA 133.66, QED 0.38
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1O)N2C
InChIKey: QIQNNBXHAYSQRY-PQNACEFISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]mazindol binding to the dopamine transporter.
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 199.25, ALogP 0, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccccc2)nc1
InChIKey: LNEWNCVYPLKLFQ-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 2.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 349.36, ALogP 3.28, HBA 5, HBD 0, PSA 64.85, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCNC2=O)cc1
InChIKey: YPBGZCLFPSBVFK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 484.34, ALogP 4.42, HBA 4, HBD 3, PSA 103.43, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCCC2=O)cc1
InChIKey: VLXLMPYSBVXLCX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 483.36, ALogP 5.02, HBA 4, HBD 2, PSA 91.4, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1Cl
InChIKey: NZWVOYGBWIEMSS-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 2.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 431.82, ALogP 4.02, HBA 6, HBD 0, PSA 74.08, QED 0.62
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: JYLDIRMFPPDHNN-YBVBUHPZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The compound was tested in vitro for its inhibitory activity against human Plasmin enzyme, activity expressed as IC50
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 470.55, ALogP -2.24, HBA 7, HBD 7, PSA 197.94, QED 0.16
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C1=NCCS1
InChIKey: ADGAJIWADBZGQI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 514.44, ALogP 5.43, HBA 6, HBD 2, PSA 86.69, QED 0.46
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C1=NCCO1
InChIKey: ANDLTDXLDXVFIY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 498.37, ALogP 4.71, HBA 6, HBD 2, PSA 95.92, QED 0.51
Compound (SMILES): COC(=O)[C@]1(Cc2ccccc2)C[C@H]2[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: XGDVWXRVEMQJJH-HYHRRZRMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding of [3H]propionyl-CCK-8 to Cholecystokinin type B receptor from rat cerebral cortex.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.71, ALogP 3.89, HBA 6, HBD 3, PSA 129.83, QED 0.27
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)C[C@@H]2[C@@H](NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: XGDVWXRVEMQJJH-QTLXSIBASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding of [3H]propionyl-CCK-8 to Cholecystokinin type B receptor from rat cerebral cortex.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.71, ALogP 3.89, HBA 6, HBD 3, PSA 129.83, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)[C@](Cc3ccccc3)(C(N)=O)C[C@H]12
InChIKey: COAJVURUXJGOLB-ZQIYOYMASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding of [3H]propionyl-CCK-8 to Cholecystokinin type B receptor from rat cerebral cortex.
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 573.69, ALogP 3.2, HBA 5, HBD 4, PSA 146.62, QED 0.31
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1cccc(OCCCCCc3cccnc3)c1)c1ccc(F)cc21
InChIKey: IQLGXPIWWVPPBC-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Human microsomal Thromboxane synthase inhibition was determined by inhibiting TXB2 formation from [14C]- labelled arachidonic acid
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 500.61, ALogP 6.91, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): CN(CCN(C)C(=N)N)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: UGACPOVJDYQPKA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 528.44, ALogP 4.15, HBA 5, HBD 4, PSA 127.44, QED 0.24
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C1=NCCN1
InChIKey: LKRLIBXSIGYTGP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 497.39, ALogP 4.28, HBA 6, HBD 3, PSA 98.72, QED 0.47