lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H]1c2ccccc2C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: NNVINYYJNCKGRA-SHQCIBLASA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of protein kinase C beta 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCCC2)cc1
InChIKey: DZESXFZAOQEIBS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 469.37, ALogP 5.49, HBA 4, HBD 2, PSA 74.33, QED 0.5
Compound (SMILES): CN1CCN(C2=Cn3cccc3Sc3ccc(F)cc32)CC1
InChIKey: ZWZRVLJEYRUNHW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards Dopamine receptor D1 in rat tissue homogenate using [3H]-SCH- 23390 as radioligand
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 315.42, ALogP 3.29, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): CN1CCN(C2=Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: HJNMOCAMMZEOBF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards Dopamine receptor D1 in rat tissue homogenate using [3H]-SCH- 23390 as radioligand
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 331.87, ALogP 3.81, HBA 4, HBD 0, PSA 11.41, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)c(F)c1
InChIKey: BJCQUEWIOUOTHM-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 397.38, ALogP 3.42, HBA 6, HBD 0, PSA 74.08, QED 0.66
Compound (SMILES): N#Cc1c(Cl)cc(Cl)cc1COc1cccc(/C(O)=C/C(=O)C(=O)O)c1
InChIKey: MBPDJQVPBGATFL-APSNUPSMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase was determined
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.19, ALogP 4, HBA 5, HBD 2, PSA 107.62, QED 0.44
Compound (SMILES): O=C(O)C[C@@H](Cc1ccccc1)NC(=O)/C(=C/c1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: GKJDKQMSFOKPDW-ZHZBSKKGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Compound measured for half-maximal inhibition of specific binding of [125I]-Bolton Hunter CCK-26-33 to CCK-A receptor in the rat pancreas.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 541.65, ALogP 5.26, HBA 4, HBD 4, PSA 120.52, QED 0.28
Compound (SMILES): CN1CCC(=C2c3ccccc3CCn3cccc32)CC1
InChIKey: GLILMEKKDFAGIW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Displacement of [3H]- clonidine radioligand binding at the alpha-2 adrenergic receptor binding site of calf cerebral cortex
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 278.4, ALogP 3.57, HBA 2, HBD 0, PSA 8.17, QED 0.71
Compound (SMILES): N=C(N)N1CCCC(NC(=O)[C@H]2CCCN2C(=O)C(CO)NC(=O)OCc2ccccc2)C1O
InChIKey: RFUDJRCNYAUEMT-APUKJBRXSA-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 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 476.53, ALogP -0.94, HBA 7, HBD 6, PSA 181.31, QED 0.22
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCC(O)CC2)nc1C(=O)O
InChIKey: OIRFLUFRRLMDFN-PHFCHIBXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.68, ALogP 3.33, HBA 6, HBD 6, PSA 161.37, QED 0.23
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCCC2)nc1C(=O)O
InChIKey: RZADOOUROLICHA-BJKOFHAPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 551.69, ALogP 5.01, HBA 6, HBD 4, PSA 138.49, QED 0.26
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C(=N)N
InChIKey: RTAQWGSGYVZCLM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 471.35, ALogP 4.22, HBA 4, HBD 4, PSA 124.2, QED 0.32
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: VVEJUSYNERNRME-XGFVQVCISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]somatostatin from human SSTR3 expressed in CHO-K1 cell membranes after 120 mins
Measurement: Kd = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 1389.63
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: YAEHNRUZTLQGFP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 704.83, ALogP 5.5, HBA 11, HBD 2, PSA 171.59, QED 0.15
Compound (SMILES): CNc1ccc(S(N)(=O)=O)cc1
InChIKey: FJVAYUUWTJKKNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 186.24, ALogP 0.38, HBA 3, HBD 2, PSA 72.19, QED 0.7
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)nc(C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: JRBPESDUWUDPLN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 454.58, ALogP 4.67, HBA 5, HBD 3, PSA 104.01, QED 0.3
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3nc(CCC(N)=O)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: CHVNHRFASUIVAZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 511.63, ALogP 3.78, HBA 6, HBD 4, PSA 147.1, QED 0.21
Compound (SMILES): CC(C)Oc1cccc(CC(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: WBKRXYVTNUALQH-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against human NK2 receptors from HSKR-1 cells using [125I]-Iodohistidyl NKA
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 622.64, ALogP 6.4, HBA 4, HBD 1, PSA 75.87, QED 0.28
Compound (SMILES): COc1ccccc1CC(=O)N1CCC(CCN2CCC(C(N)=O)(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: YCMAOHLEJMWCLX-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against human NK2 receptors from HSKR-1 cells using [125I]-Iodohistidyl NKA
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 594.58, ALogP 5.62, HBA 4, HBD 1, PSA 75.87, QED 0.35
Compound (SMILES): Cc1c(C(F)(F)F)nn(-c2ccc(S(C)(=O)=O)cn2)c1-c1ccccc1
InChIKey: ISXFEWVMWMKWRT-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 381.38, ALogP 3.67, HBA 5, HBD 0, PSA 64.85, QED 0.69
Compound (SMILES): O=C(CCCNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCC(=O)NCC1CCCN(CC2CCCCC2)C1
InChIKey: KUKJOLRCPDCJAJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M1
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 650.91, ALogP 6.22, HBA 4, HBD 3, PSA 90.54, QED 0.13
Compound (SMILES): N=C(N)NCc1ccccc1-c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: IADWULQKYSCHHK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 533.42, ALogP 5.54, HBA 4, HBD 5, PSA 132.99, QED 0.16
Compound (SMILES): O=C(O)C[C@H](Cc1ccccc1)NC(=O)/C(=C/c1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: GKJDKQMSFOKPDW-UWPYXOIDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Compound measured for half-maximal inhibition of specific binding of [125I]-Bolton Hunter CCK-26-33 to CCK-A receptor in the rat pancreas.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 541.65, ALogP 5.26, HBA 4, HBD 4, PSA 120.52, QED 0.28
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCC2)nc1C(=O)O
InChIKey: UIMLESSCURGKEU-YADHBBJMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 522.65, ALogP 3.96, HBA 5, HBD 5, PSA 141.14, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(Br)c2-c2ccccc2)nc1
InChIKey: MUHXUBYGXKPOLQ-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.26, ALogP 4.04, HBA 5, HBD 0, PSA 64.85, QED 0.63
Compound (SMILES): COc1ccc(-c2c(Cl)c(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1Cl
InChIKey: DDYVVYNBYUKCPR-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 448.28, ALogP 4.59, HBA 6, HBD 0, PSA 74.08, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCOCC2)cc1
InChIKey: MFXLFNUKBQSCAW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 485.37, ALogP 4.73, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1Cl
InChIKey: QYJCTALTSLGJBB-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 413.83, ALogP 3.94, HBA 6, HBD 0, PSA 74.08, QED 0.63
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N(O)C2CCCCC2)cc1
InChIKey: SEIYYBNFKPOMGF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 303.45, ALogP 4.54, HBA 2, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)OC(=O)NC2CCCCC2)nc1C(=O)O
InChIKey: FSHZBEPAMREIHF-VWNXMTODSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity was evaluated against human Endothelin B receptor
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 537.66, ALogP 4.78, HBA 6, HBD 4, PSA 138.34, QED 0.29
Compound (SMILES): CN1CCC(=C2c3cc(SC(F)(F)F)ccc3C=Cn3cccc32)CC1
InChIKey: MBPWGZJSRMMHMQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Displacement of [3H]- clonidine radioligand binding at the alpha-2 adrenergic receptor binding site of calf cerebral cortex
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 376.45, ALogP 5.57, HBA 3, HBD 0, PSA 8.17, QED 0.51
Compound (SMILES): CCN(CC)CC#CCN1C(=O)CC(c2ccccc2)(c2ccccc2)C1=O
InChIKey: CBISQPJLYSUKOF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB (quinuclidinyl benzylate) from muscarinic M2 receptor of rat heart homogenates.
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 374.48, ALogP 3.08, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): CN1CCC(=C2c3cc(C(=O)O)ccc3C=Cn3cccc32)CC1
InChIKey: SCWCSJUWIHAFLG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Displacement of [3H]- clonidine radioligand binding at the alpha-2 adrenergic receptor binding site of calf cerebral cortex
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 320.39, ALogP 3.66, HBA 3, HBD 1, PSA 45.47, QED 0.74
Compound (SMILES): COC(=O)C1(NC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2cn(C)c3ccccc23)c2nc(C(=O)O)c(C)o2)CCCCC1
InChIKey: CAWORLTZNUHRES-XZOQPEGZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 595.7, ALogP 4.16, HBA 8, HBD 4, PSA 164.79, QED 0.24
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2(C)CCCCC2)nc1C(=O)O
InChIKey: MEGKQRPGIXPENY-XZOQPEGZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 551.69, ALogP 5.01, HBA 6, HBD 4, PSA 138.49, QED 0.28
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCc3ccccc32)nc1C(=O)O
InChIKey: XKICGEVCBUOTCT-LOSJGSFVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 571.68, ALogP 5.15, HBA 6, HBD 3, PSA 129.7, QED 0.25
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)n2ccc3ccccc32)nc1C(=O)O
InChIKey: RERVLVZAPWLPBH-BJKOFHAPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 555.64, ALogP 5.2, HBA 7, HBD 3, PSA 131.39, QED 0.23
Compound (SMILES): N[C@@H](Cc1onc(O)c1CCc1ccccc1)C(=O)O
InChIKey: RMAUEXWXZCSOSC-NSHDSACASA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: The compound was tested for the receptor binding affinity at Metabotropic glutamate receptor 1 using established second messenger assay systems.
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 276.29, ALogP 1.12, HBA 5, HBD 3, PSA 109.58, QED 0.73
Compound (SMILES): CCC#CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: CXADSKYEVCKHHO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 573.68, ALogP 5.63, HBA 9, HBD 1, PSA 125.42, QED 0.25
Compound (SMILES): CC/C=C/COc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: YHQPSGDHTOZVQM-JXMROGBWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 575.69, ALogP 6.18, HBA 9, HBD 1, PSA 125.42, QED 0.21
Compound (SMILES): CC(C)(C)NCC(O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1
InChIKey: NNIJRQRELAVKTJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro beta-2 adrenergic receptor activity was determined by measuring inhibition of the isoproterenol induced relaxation in isolated guinea pig tracheal chains contracted with PGF2-alpha
Measurement: Kd = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 371.51, ALogP 3.93, HBA 5, HBD 3, PSA 70.17, QED 0.59
Compound (SMILES): Cc1c[nH]c(-c2ccc(OCC(O)CNC(C)(C)C)cc2)n1
InChIKey: QCOHQEFWHYJLRH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro beta-2 adrenergic receptor activity was determined by measuring inhibition of the isoproterenol induced relaxation in isolated guinea pig tracheal chains contracted with PGF2-alpha
Measurement: Kd = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 303.41, ALogP 2.51, HBA 4, HBD 3, PSA 70.17, QED 0.77
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIKey: JTLQUCGDQKGJMM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 310.35, ALogP 4.5, HBA 4, HBD 1, PSA 68.26, QED 0.77
Compound (SMILES): CC(C)(C)NCC(O)COc1ccc(-c2ncc[nH]2)cc1
InChIKey: HBYIEJQLZYCNSI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro beta-2 adrenergic receptor activity was determined by measuring inhibition of the isoproterenol induced relaxation in isolated guinea pig tracheal chains contracted with PGF2-alpha
Measurement: Kd = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 289.38, ALogP 2.2, HBA 4, HBD 3, PSA 70.17, QED 0.76
Compound (SMILES): CCCS(=O)(=O)NCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
InChIKey: JTNMQFVZMZRTQJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 577.69, ALogP 3.37, HBA 10, HBD 2, PSA 158.7, QED 0.27
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2
InChIKey: TVQZAMVBTVNYLA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.27, ALogP 2.97, HBA 3, HBD 1, PSA 59.42, QED 0.76
Compound (SMILES): CCc1ccc2c(n1)Oc1ccc(C(C)C(=O)O)cc1C2
InChIKey: OZUDCDGAEOULAG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibitory activity against COX-1 from rat peritoneal leukocytes, measured by PGE-2 produced (enzyme immunoassay)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 283.33, ALogP 3.53, HBA 3, HBD 1, PSA 59.42, QED 0.8
Compound (SMILES): COc1ccc(Br)c(O)c1C(=O)NC[C@H]1CCCN1Cc1ccc(F)cc1
InChIKey: PQAIFVHATFSBMU-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding to rat striatal dopamine receptor D2
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 437.31, ALogP 3.7, HBA 4, HBD 2, PSA 61.8, QED 0.72
Compound (SMILES): CCCCNC(=O)OCC#CCOc1nc(N2CCOCC2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
InChIKey: IBNKZYKCCCSKLB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 640.72, ALogP 3.53, HBA 12, HBD 2, PSA 163.33, QED 0.21
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1cnccn1
InChIKey: MIOQPXBHUMVZRF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 690.74, ALogP 3.85, HBA 14, HBD 2, PSA 189.11, QED 0.2
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccccn1
InChIKey: ITRTVLHSTSAZIL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 689.75, ALogP 4.46, HBA 13, HBD 2, PSA 176.22, QED 0.2
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccccc1
InChIKey: XSAFCBSWMREXMT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 688.76, ALogP 5.06, HBA 12, HBD 2, PSA 163.33, QED 0.19
Compound (SMILES): Oc1cc2c(c(Cl)c1O)CCNCC2c1ccccc1
InChIKey: GHWJEDJMOVUXEC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in CHOK1 cells assessed as induction of beta arrestin2 recruitment measured after 30 mins by coelenterazine-based beta-galactosidase reporter gene assay
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): CN(C)CCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: XUUKJPBPIUZXMS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 500.43, ALogP 4.89, HBA 5, HBD 2, PSA 77.57, QED 0.44
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)N2CCCCC2C(=O)O)c(Cl)c1Cl
InChIKey: LBFPLUWTLKUUCU-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: 50% inhibition of JY-8 cell adhesion to ICAM-1 via leukocyte function-associated antigen-1 (LFA-1) with 50% FBS
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 492.47, ALogP 6.84, HBA 3, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCCCC(=O)O)c(Cl)c1Cl
InChIKey: OHELAVHWEMILBF-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 466.43, ALogP 6.35, HBA 3, HBD 2, PSA 66.4, QED 0.42
Compound (SMILES): O=C(N[C@@H]1Cc2ccccc2C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: SWZFTDYOTKYQHS-IHKRANBOSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of protein kinase C beta 1
Measurement: IC50 < 29 nM (pChEMBL 7.538000106811523)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): O=C(N[C@@H]1CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: IRGJDPZJEUYSKS-OQHSHRKDSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of protein kinase C beta 1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 521.48, ALogP 2.95, HBA 9, HBD 6, PSA 190.69, QED 0.2
Compound (SMILES): COc1cc(CC(C)N)c(O)cc1C
InChIKey: NIRJHEFWNFTPAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Antagonistic against 5-hydroxytryptamine 2B receptor
Measurement: Kd = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 195.26, ALogP 1.6, HBA 3, HBD 2, PSA 55.48, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCC(C(=O)O)CC2)cc1
InChIKey: IMHVAYCIQQZEOV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 527.41, ALogP 5.19, HBA 5, HBD 3, PSA 111.63, QED 0.39
Compound (SMILES): CCCCOc1ccc(CC(=O)N(C)O)cc1
InChIKey: JGCLGKCTJPLHOR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 237.3, ALogP 2.26, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): CCC(C#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1)N(O)C(N)=O
InChIKey: IZWFCWFUHBKUSC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 404.47, ALogP 3.76, HBA 5, HBD 2, PSA 93.61, QED 0.38
Compound (SMILES): CC(C)N(CC#CCN1C(=O)CC(c2ccccc2)(c2ccccc2)C1=O)C(C)C
InChIKey: KLGANUHFFONXJC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB (quinuclidinyl benzylate) from muscarinic M2 receptor of rat heart homogenates.
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 402.54, ALogP 3.85, HBA 3, HBD 0, PSA 40.62, QED 0.54
Compound (SMILES): CC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: JUTLXRHNDAVIBM-UGUVSMLOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4-beta1 VCAM binding in Jurkat cell adhesion assay
Measurement: IC50 = 8040 nM (pChEMBL 5.090000152587891)
Descriptors: MW 497.68, ALogP 1.93, HBA 6, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): CCN(CC)CC#CCN1C(=O)CC(c2ccccc2)C1=O
InChIKey: JRMWVTUADFJHPB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB (quinuclidinyl benzylate) from muscarinic M2 receptor of rat heart homogenates.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 298.39, ALogP 1.87, HBA 3, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): COc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1
InChIKey: UMWAFTCCAGNLMN-BYHVZLFPSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P22513
Assay: Inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 540.58, ALogP 2.65, HBA 10, HBD 4, PSA 143.65, QED 0.23
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
InChIKey: AHLBNYSZXLDEJQ-FWEHEUNISA-N
Target: Diacylglycerol lipase-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NCG7
Assay: Inhibition of human recombinant DAGLbeta overexpressed in african green monkey COS7 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 495.75, ALogP 6.88, HBA 5, HBD 1, PSA 81.7, QED 0.09
Compound (SMILES): N=C(N)N1CCC[C@@H](NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CO)NC(=O)OCc2ccccc2)C1O
InChIKey: YKKCDCXIZOOYFS-KYJJNMIMSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: The compound was tested in vitro for its inhibitory activity against human t-PA enzyme, activity expressed as IC50
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 490.56, ALogP -0.55, HBA 7, HBD 6, PSA 181.31, QED 0.22
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCCC(=O)O)c(Cl)c1Cl
InChIKey: UAGCAOFGPDUCEN-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 452.4, ALogP 5.96, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): CC(=O)c1ccc(OCCCCc2c[nH]cn2)cc1
InChIKey: PITUTBJNKVXXIR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of [125I]iodoproxyfan binding to human histamine H3 receptor of CHO-K1 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 258.32, ALogP 3.01, HBA 3, HBD 1, PSA 54.98, QED 0.61
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3ccccc3)CC1)CCC2
InChIKey: VEQQYRMROCWKNF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 364.53, ALogP 4.72, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: YPUZIEPVYQWQTH-HCFKQQSISA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of calmodulin-independent form of myosin light chain kinase isolated from chicken gizzard.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 702.81, ALogP 0.45, HBA 9, HBD 7, PSA 232.04, QED 0.09
Compound (SMILES): COc1ccc(S(=O)(=O)C[C@H](C)CS)cc1
InChIKey: QGVCPEQAAKTMNX-SECBINFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.38, ALogP 2.03, HBA 4, HBD 1, PSA 43.37, QED 0.82
Compound (SMILES): COc1c(Br)cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc1Br
InChIKey: LCMYTAQFJIXBCQ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against human NK2 receptors from HSKR-1 cells using [125I]-Iodohistidyl NKA
Measurement: IC50 = 4.04 nM (pChEMBL 8.390000343322754)
Descriptors: MW 738.35, ALogP 7.22, HBA 4, HBD 1, PSA 75.87, QED 0.27
Compound (SMILES): COc1c(C)cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc1C
InChIKey: CDLIUHVXEYVLGX-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against human NK2 receptors from HSKR-1 cells using [125I]-Iodohistidyl NKA
Measurement: IC50 = 6.94 nM (pChEMBL 8.15999984741211)
Descriptors: MW 608.61, ALogP 6.31, HBA 4, HBD 1, PSA 75.87, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1
InChIKey: QWEVSVIZUBGYOE-HXUWFJFHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of human sst2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 5.37, HBA 3, HBD 3, PSA 82.8, QED 0.42
Compound (SMILES): CC(C)c1ccc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1
InChIKey: HEQADHSCTSZFRB-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 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 391.44, ALogP 4.4, HBA 5, HBD 0, PSA 64.85, QED 0.65
Compound (SMILES): CNCCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: HVZQBAZMFIUZBO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 486.4, ALogP 4.54, HBA 5, HBD 3, PSA 86.36, QED 0.41
Compound (SMILES): CCn1cc(C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCC2)c2nc(C(=O)O)c(C)o2)c2ccccc21
InChIKey: XQWPIIVSZRMFHI-BJKOFHAPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 551.69, ALogP 5.1, HBA 6, HBD 4, PSA 138.49, QED 0.26
Compound (SMILES): CCn1cc(C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCC2)c2nc(C(=O)O)c(C)[nH]2)c2ccccc21
InChIKey: QBIDYURNSVUVBH-RPWUZVMVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 550.7, ALogP 4.84, HBA 5, HBD 5, PSA 141.14, QED 0.23
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCC2)nc1C(=O)O
InChIKey: MAKSAWWTYOIXFZ-XZOQPEGZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 537.66, ALogP 4.62, HBA 6, HBD 4, PSA 138.49, QED 0.3
Compound (SMILES): CN1CCCN(CC(=O)N2CCCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccsc32)CC1
InChIKey: JBWTUVNRRIWIJQ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 607.78, ALogP 5.69, HBA 6, HBD 1, PSA 76.2, QED 0.31
Compound (SMILES): CCOC(=O)C1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: YDDUXXXBYNOVBK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 555.46, ALogP 5.67, HBA 6, HBD 2, PSA 100.63, QED 0.35
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)OC2CCCCC2)nc1C(=O)O
InChIKey: NVCMJDTXNXADGH-XZOQPEGZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity was evaluated against human Endothelin B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.65, ALogP 5.05, HBA 7, HBD 3, PSA 135.69, QED 0.33
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N(C)C2CCCCC2)nc1C(=O)O
InChIKey: CYNRTRAOTKDFNE-BJKOFHAPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity was evaluated against human Endothelin B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 551.69, ALogP 4.96, HBA 6, HBD 3, PSA 129.7, QED 0.33
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@@H](CC(=O)NC2CCCCC2)CC(C)C)nc1C(=O)O
InChIKey: VWBNQTBYAHOFDQ-HYBUGGRVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity was evaluated against human Endothelin B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.69, ALogP 4.81, HBA 5, HBD 4, PSA 129.11, QED 0.28
Compound (SMILES): CN1CCC(=C2c3cc(Br)ccc3C=Cn3cccc32)CC1
InChIKey: PSJCYCLXEVGEAI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Displacement of [3H]- clonidine radioligand binding at the alpha-2 adrenergic receptor binding site of calf cerebral cortex
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 355.28, ALogP 4.72, HBA 2, HBD 0, PSA 8.17, QED 0.57
Compound (SMILES): N=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)c1ccc(F)cc1F
InChIKey: MTBMFGLKEXFYMH-HSZRJFAPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of human sst2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.49, ALogP 5.74, HBA 2, HBD 4, PSA 80.35, QED 0.2
Compound (SMILES): CCCCOc1ccc(C(C(=O)N(C)O)C(C)C)cc1
InChIKey: IVJIEZOAIZCFBG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 279.38, ALogP 3.45, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): CCN(CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(C)[nH]1
InChIKey: ZNUAJMJDLWCJRT-RTWAWAEBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.61, ALogP 3.76, HBA 4, HBD 5, PSA 143.21, QED 0.27
Compound (SMILES): CN1C(=O)/C(=C(/O)Nc2ccc(Cl)cc2)c2ccccc2C1=O
InChIKey: WRUXGKMVLXUASU-CCEZHUSRSA-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 PGE2 production('+' indicates 90-110% inhibition)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 328.75, ALogP 3.29, HBA 4, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): CNC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C
InChIKey: AGRUAOWCMFFFHK-JLVJUDLZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]-dopamine uptake at dopamine transporter.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 302.37, ALogP 1.44, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): COc1cccc(OC)c1COc1ccc(C[C@H](NC(=O)[C@H]2CSCN2C(C)=O)C(=O)O)cc1
InChIKey: WKSDHKAXAVLTSX-VQTJNVASSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4-beta1 VCAM binding in Jurkat cell adhesion assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 488.56, ALogP 2.32, HBA 7, HBD 2, PSA 114.4, QED 0.52
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(F)cccc2F)cc1)C(=O)O
InChIKey: QCNUOWMMDQGCFH-VQTJNVASSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4-beta1 VCAM binding in Jurkat cell adhesion assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 464.49, ALogP 2.58, HBA 5, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): CN1CCC(=C2c3ccccc3C=Cn3cccc32)CC1
InChIKey: PLDCWFRDWHUWHR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Displacement of [3H]- clonidine radioligand binding at the alpha-2 adrenergic receptor binding site of calf cerebral cortex
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 276.38, ALogP 3.96, HBA 2, HBD 0, PSA 8.17, QED 0.6
Compound (SMILES): O=C([O-])CF.[Na+]
InChIKey: JGFYQVQAXANWJU-UHFFFAOYSA-M
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 78.04, ALogP 0.04, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): COc1ccc(C(=N)N[C@H](Cc2c[nH]c3ccccc23)c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: FPROEWGCWWRFDP-XMMPIXPASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of human sst2 receptor expressed in CHO cells
Measurement: Ki = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 435.53, ALogP 5.47, HBA 3, HBD 4, PSA 89.58, QED 0.2
Compound (SMILES): CCCOc1ccccc1CN(CC)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1OCCC
InChIKey: ICLMGHKDENGQSK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase from human serum
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 751.15, ALogP 9.99, HBA 6, HBD 0, PSA 65.56, QED 0.07
Compound (SMILES): CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1C)Cc1ccccc1C
InChIKey: XFHXQJANHQMYQR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase from human serum
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 663.05, ALogP 9.03, HBA 4, HBD 0, PSA 47.1, QED 0.09
Compound (SMILES): COc1ccc(CC(C)NCC(O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2)cc1OC
InChIKey: HYHBOCVMHLENOI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro beta-2 adrenergic receptor activity was determined by measuring inhibition of the isoproterenol induced relaxation in isolated guinea pig tracheal chains contracted with PGF2-alpha
Measurement: Kd = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 493.63, ALogP 4.78, HBA 7, HBD 3, PSA 88.63, QED 0.26
Compound (SMILES): CCS(=O)(=O)NCCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: UPQGVXBBBKNPNZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 605.74, ALogP 4.18, HBA 10, HBD 2, PSA 158.7, QED 0.24
Compound (SMILES): Cc1cc(OCC(=O)O)ccc1Cl
InChIKey: FBGYNJKXMKWETB-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl-xL (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki > 1000000 nM (pChEMBL 3)
Descriptors: MW 200.62, ALogP 2.11, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N(Cc1ccccc1)NC(=O)COc1c(C)cccc1C
InChIKey: GJDLVJZBHBLGQK-VBTAUBHQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 623.75, ALogP 4.53, HBA 6, HBD 3, PSA 117.2, QED 0.19
Compound (SMILES): CCOC(=O)c1c(O)c2cccc(F)c2[n+]2ccccc12.[Cl-]
InChIKey: JHLJWNOQXRLYDQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Half-Maximal effective concentration of compound required to stimulate of G551D-CFTR activity in the presence of 10 uM Fsk
Measurement: EC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 286.28, ALogP 2.6, HBA 3, HBD 1, PSA 50.63, QED 0.45
Compound (SMILES): CCCCCc1c(O)c2cccc(Cl)c2[n+]2ccccc12.[Cl-]
InChIKey: VDQFZASGYKHTAW-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Half-Maximal effective concentration of compound required to stimulate of G551D-CFTR activity in the presence of 10 uM Fsk
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.81, ALogP 4.67, HBA 1, HBD 1, PSA 24.33, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(Br)cc2)nc1
InChIKey: AJIRASBZKXSTKY-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 428.26, ALogP 4.04, HBA 5, HBD 0, PSA 64.85, QED 0.63
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-KYFCECMNSA-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 573.69, ALogP 3.2, HBA 5, HBD 4, PSA 146.62, QED 0.31
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OCCNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: XQAWVWHATMFVDD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 520.62, ALogP 3.15, HBA 10, HBD 4, PSA 168.47, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@]1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: WNVWQEYGDYDQLY-UHMNGFMKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was measured using [3H]-DIDII against Opioid receptor delta 1 of rat brain
Measurement: Ki = 0.435 nM (pChEMBL 9.359999656677246)
Descriptors: MW 822.96, ALogP -0.57, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)N(C)C(=O)NC2CCCCC2)nc1C(=O)O
InChIKey: GGGSQHCWNBTLSJ-NOZRDPDXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity was evaluated against human Endothelin B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 550.7, ALogP 4.7, HBA 5, HBD 4, PSA 132.35, QED 0.29
Compound (SMILES): CN1CCC(=C2c3cc(Cl)ccc3C=Cn3cccc32)CC1
InChIKey: VKQBOOLQCCBQAZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Displacement of [3H]- clonidine radioligand binding at the alpha-2 adrenergic receptor binding site of calf cerebral cortex
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 310.83, ALogP 4.61, HBA 2, HBD 0, PSA 8.17, QED 0.59
Compound (SMILES): NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: DCFDUOQEXJUDGR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 415.28, ALogP 4.35, HBA 4, HBD 3, PSA 97.11, QED 0.58
Compound (SMILES): CN(CC(=O)O)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: HYRCDHDYZCEOBC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 487.34, ALogP 4.41, HBA 5, HBD 3, PSA 111.63, QED 0.43