lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1C(=O)[C@@H](C)C2[C@@H]1CCN2CC(=O)Cc1ccccc1
InChIKey: WCYCXBPFZYCLKD-UBZWXBNLSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required for inhibition of human cytomegalo virus (HCMV) protease activity.
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 314.38, ALogP 1.27, HBA 4, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): CC(C)CCCC(C)CCCC(C)CCCC(C)CC(F)C12OC1(C)C(=O)c1ccccc1C2=O
InChIKey: WTGQWLUSXMCIFY-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q6B4J2
Assay: Apparent kinetic constant for Vitamin K epoxide reductase
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 486.71, ALogP 8.4, HBA 3, HBD 0, PSA 46.67, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3cc(I)c(O)c(I)c3)=NO2)cc1
InChIKey: ABGTXQWLLGMUSE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 689.27, ALogP 4.05, HBA 6, HBD 3, PSA 131.08, QED 0.35
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)C1Cc2ccc(O)cc2CN1
InChIKey: ZLVXBBHTMQJRSX-HUUIFEGFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to mu-opioid receptor of rat brain using [3H]DAMGO as radioligand.
Measurement: Ki = 3.73 nM (pChEMBL 8.430000305175781)
Descriptors: MW 465.64, ALogP 3.55, HBA 5, HBD 4, PSA 84.83, QED 0.52
Compound (SMILES): COc1c(Br)cc(CCC(=O)O)cc1-c1[nH]c2ccc(C(=N)N)cc2c1Cc1ccccc1
InChIKey: QMPVVWYAYYUEKL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X in human plasma
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 506.4, ALogP 5.5, HBA 3, HBD 4, PSA 112.19, QED 0.19
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CC(N)=O)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: QAKFODQDXWPAJO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X in human plasma
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 477.36, ALogP 4.21, HBA 3, HBD 5, PSA 128.98, QED 0.21
Compound (SMILES): CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)C12OC1(C)C(=O)c1ccccc1C2=O
InChIKey: DWBWYJKWTPYBQJ-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q6B4J2
Assay: Apparent kinetic constant for Vitamin K epoxide reductase
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 484.72, ALogP 7.42, HBA 4, HBD 1, PSA 66.9, QED 0.26
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCCC2NCCCC2C)c1
InChIKey: OZZBVNMMCKQURU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against binding of rat Gonadotropin-releasing hormone receptor using [125I]buserelin
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 469.97, ALogP 5.94, HBA 6, HBD 2, PSA 97.52, QED 0.34
Compound (SMILES): Nc1cc(C2=NOC(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)ccc1Cl
InChIKey: JNASBJFBNVLJII-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 470.94, ALogP 3.37, HBA 6, HBD 3, PSA 136.87, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)O)cc1
InChIKey: ANFLDJLUZLSMBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 315.31, ALogP -1.74, HBA 5, HBD 4, PSA 155.66, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc1Cl
InChIKey: LOSUCUNYMQPTJI-QMMMGPOBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.76, ALogP 0.04, HBA 5, HBD 4, PSA 163.86, QED 0.53
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)O
InChIKey: FLRFZCJFAPXNAP-ZETCQYMHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 349.75, ALogP -0.95, HBA 5, HBD 4, PSA 169.65, QED 0.52
Compound (SMILES): CCCN(CCCCN1C(=O)C2CCCC2C1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: VGYWDQATKLTHBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.55, ALogP 3.28, HBA 5, HBD 0, PSA 59.08, QED 0.46
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCCC2NCCc3ccccc32)c1
InChIKey: RPIIPTFPWNCXIX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against binding of rat Gonadotropin-releasing hormone receptor using [125I]buserelin
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 503.99, ALogP 6.44, HBA 6, HBD 2, PSA 97.52, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3cccc(C(=O)O)c3)=NO2)cc1
InChIKey: JYNIIVQVBYRKCI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.49, ALogP 2.83, HBA 6, HBD 3, PSA 148.15, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: UEDPTSIVTOOWID-OALUTQOASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 485.52, ALogP 0.21, HBA 6, HBD 5, PSA 184.34, QED 0.27
Compound (SMILES): CC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1cccc2c1CCO2
InChIKey: BSKQEHDSFIRYHK-NEPJUHHUSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 by cell based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 273.34, ALogP 1.16, HBA 2, HBD 2, PSA 90.7, QED 0.62
Compound (SMILES): CCN(CCCCCSc1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)[nH]1)c1nc2ccccc2o1
InChIKey: HGHJGGWOLLBWQG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cell culture
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 568.79, ALogP 7.81, HBA 7, HBD 1, PSA 64.43, QED 0.11
Compound (SMILES): O=C1C=Cc2ccccc2C1=O
InChIKey: KETQAJRQOHHATG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 158.16, ALogP 1.47, HBA 2, HBD 0, PSA 34.14, QED 0.54
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1cn(C)c2ccc(NC(=O)CC3CCCC3)cc12
InChIKey: GTQPMBLLIWJEJZ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes.
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 420.51, ALogP 4.99, HBA 4, HBD 2, PSA 80.56, QED 0.56
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1c[nH]c2ccc(NC(=O)CC3CCCC3)cc12
InChIKey: FZLJIXUUQNYCNR-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 559.69, ALogP 5.71, HBA 5, HBD 3, PSA 117.36, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NC(Cc2ccc(O)c(O)c2)C(=O)O)cc1
InChIKey: HKSJYMCZURFLSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 380.38, ALogP 0.17, HBA 6, HBD 5, PSA 167.02, QED 0.45
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccccc1)CCc1ccccc1
InChIKey: BEBKBVKXUBLHIE-UHFFFAOYSA-N
Target: FK506 binding protein 12 (SINGLE PROTEIN), Gallus gallus
UniProt: Q8QGU2
Assay: Inhibition of binding to FKBP12 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.65, ALogP 5.55, HBA 4, HBD 0, PSA 63.68, QED 0.31
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCCC2(C)C1CCC2C(C)/C=C/C(C)C(C)C
InChIKey: MECHNRXZTMCUDQ-HKRJEVCHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human Androgen receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 396.66, ALogP 7.64, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): CCCCc1nc2cccc(COC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OOTKPZWOHUCOTI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 601.17 nM (pChEMBL 6.21999979019165)
Descriptors: MW 452.56, ALogP 5.42, HBA 6, HBD 1, PSA 81.51, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3c(O)ccc4ccccc34)=NO2)cc1
InChIKey: IPWQJBCDVFRYKT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.54, ALogP 3.99, HBA 6, HBD 3, PSA 131.08, QED 0.39
Compound (SMILES): C[C@H]1CN(C/C=C/c2ccccc2Cl)CC[C@@]1(C)c1cccc(O)c1
InChIKey: RRGWRLNJBLFYOG-KISUKSLOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 355.91, ALogP 5.36, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CC1(C)[C@H](c2nc(N)no2)[C@H]1c1cccc2c1CCO2
InChIKey: YBJHKCHAHOAJDW-NEPJUHHUSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of sodium dependent recovery of pH following imposed acidosis in AP1 cell line expressing the human NHE-1 isoform.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 271.32, ALogP 2.49, HBA 5, HBD 1, PSA 74.17, QED 0.91
Compound (SMILES): CC1(C)[C@H](c2cccc(Cl)c2)[C@H]1c1cnc(N)s1
InChIKey: LQOFYQTYKRHYNC-VXGBXAGGSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of sodium dependent recovery of pH following imposed acidosis in AP1 cell line expressing the human NHE-1 isoform.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 278.81, ALogP 4.29, HBA 3, HBD 1, PSA 38.91, QED 0.89
Compound (SMILES): COc1cc(C(=O)O)nc2ccccc12
InChIKey: AVBKMSSLAIKOGM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: The compound was evaluated for the ability to compete with [3H]glycine for strychnine-insensitive binding sites on rat cortical and hippocampal membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.2, ALogP 1.94, HBA 3, HBD 1, PSA 59.42, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3ccc(Cl)cc3)=NO2)cc1
InChIKey: CXPTVVONZGKXCK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the coagulation factor X
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 455.92, ALogP 3.79, HBA 5, HBD 2, PSA 110.85, QED 0.61
Compound (SMILES): CCCCCC1=NOC(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1
InChIKey: TYJRDDMZYMNGAZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the coagulation factor X
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 415.52, ALogP 3.66, HBA 5, HBD 2, PSA 110.85, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3cccc(Cl)c3)=NO2)cc1
InChIKey: LOUQVLPNZMKERD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the coagulation factor X
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 455.92, ALogP 3.79, HBA 5, HBD 2, PSA 110.85, QED 0.61
Compound (SMILES): O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1
InChIKey: VGMDAWVZNAXVDG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 248.29, ALogP 3.33, HBA 1, HBD 2, PSA 44.89, QED 0.63
Compound (SMILES): N#Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIKey: LBVIZFWUIQSZHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 273.3, ALogP 3.2, HBA 2, HBD 2, PSA 68.68, QED 0.66
Compound (SMILES): SC1=Nc2ccccc2-c2[nH]c3ccc(Br)cc3c2C1
InChIKey: MHKWLZUWJABEIX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 343.25, ALogP 5.11, HBA 1, HBD 2, PSA 28.15, QED 0.53
Compound (SMILES): C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)[C@@H]2O[C@@]2(C)C[C@@H]2C=C(C(=O)O2)[C@@H](OC(C)=O)C1
InChIKey: WJKBXPONHMNWTM-JRQYWZTFSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02718
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 430.45, ALogP 3.21, HBA 8, HBD 0, PSA 104.57, QED 0.31
Compound (SMILES): C/C(=C\CC12OC1(C=O)C(=O)c1ccccc1C2=O)CCCC(C)CCCC(C)CCCC(C)C
InChIKey: XDPCLYDRLFCVAZ-NCELDCMTSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q6B4J2
Assay: Apparent kinetic constant for Vitamin K epoxide reductase
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 480.69, ALogP 7.55, HBA 4, HBD 0, PSA 63.74, QED 0.11
Compound (SMILES): NC(=O)CC[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: NFUFLRSHWOMCHO-VIFPVBQESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 329.33, ALogP -1.22, HBA 5, HBD 4, PSA 169.65, QED 0.49
Compound (SMILES): C/C(=C\C(O)C12OC1(C)C(=O)c1ccccc1C2=O)CCCC(C)CCCC(C)CCCC(C)C
InChIKey: ZOTFPQWWPINASM-HIXSDJFHSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q6B4J2
Assay: Apparent kinetic constant for Vitamin K epoxide reductase
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 482.71, ALogP 7.34, HBA 4, HBD 1, PSA 66.9, QED 0.22
Compound (SMILES): CCCN(CCNS(=O)(=O)c1ccc(C)cc1)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: NTIWWDGMCSZOLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 418.56, ALogP 3, HBA 5, HBD 1, PSA 67.87, QED 0.68
Compound (SMILES): CCCN(CCNC(C)=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: UINLBFIPJXSKON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 306.41, ALogP 1.85, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CCCCCCOc1ccccc1C1=NOC(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1
InChIKey: NVFXLZMDIFIKPG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 521.64, ALogP 5.09, HBA 6, HBD 2, PSA 120.08, QED 0.34
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(C(=O)NC(C)(C)C)cc3)CC2)CC1
InChIKey: TWPFYIIQRRJSJP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against cloned human muscarinic acetylcholine receptor M2.
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 475.68, ALogP 5.08, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against purified cdc2 p34/Cyclin B obtained from M phase oocytes of the starfish Marthasterias glacialis.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): Cc1cc(Br)c(O)c(-c2cc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: BVTBOJXEAPSOEB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X in human plasma
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 344.21, ALogP 3.9, HBA 2, HBD 4, PSA 85.89, QED 0.42
Compound (SMILES): O=C(O)CCN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CSc2ccccc21
InChIKey: GBKMVBCTZCVKSV-RDJZCZTQSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Tested in vitro for inhibition of neutral endopeptidase (NEP)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 430.55, ALogP 2.63, HBA 5, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): COc1cc(OC)c2c(CCC(=O)O)c(C(=O)O)[nH]c2c1
InChIKey: QDERWHPWSJPPPZ-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 receptor transfected in 1321N1 astrocytoma cells assessed as induction of intracellular calcium mobilization by fluorimetric assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.28, ALogP 1.9, HBA 4, HBD 3, PSA 108.85, QED 0.75
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CSc1nnnn1-c1ccccc1
InChIKey: MKJHHYSNKXIHLM-UHFFFAOYSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Apparent binding constant Ki=Kon/Koff
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 373.42, ALogP 1.56, HBA 8, HBD 0, PSA 98.05, QED 0.64
Compound (SMILES): CN(C)C(=O)C1C2CC[C@H](C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: CNOYGCOPXSTHED-WXLSXGNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding at dopamine transporter was determined
Measurement: IC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 306.84, ALogP 2.99, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CCC(C2C(=O)OC(C)C)N3C)cc1
InChIKey: YKXMGNSTADTLNN-MRLCAUJQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding at dopamine transporter was determined
Measurement: IC50 = 6.45 nM (pChEMBL 8.1899995803833)
Descriptors: MW 301.43, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1[nH]cnc1[C@@H]1[C@@H](c2cccc3c2CCO3)C1(C)C
InChIKey: AXJFSKZDAYDJJT-CABCVRRESA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of sodium dependent recovery of pH following imposed acidosis in AP1 cell line expressing the human NHE-1 isoform.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 268.36, ALogP 3.56, HBA 2, HBD 1, PSA 37.91, QED 0.9
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: VKZPTMMAOLSGOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.56, ALogP 3.67, HBA 5, HBD 0, PSA 59.08, QED 0.45
Compound (SMILES): CCCN(CCC)C1COc2ccc3ccccc3c2C1
InChIKey: DKPLHRMZPXJGSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.42, ALogP 4.27, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1ccc(C2=NOC(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)cc1
InChIKey: RWYRRHYQCAZVOQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 435.51, ALogP 3.44, HBA 5, HBD 2, PSA 110.85, QED 0.64
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2C(=O)N1CCCC1
InChIKey: FDJNTRXHKYKJDR-MRLCAUJQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding at dopamine transporter was determined
Measurement: IC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 332.88, ALogP 3.53, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(C(=O)NC(C)C)cc3)CC2)CC1
InChIKey: COMVIRVGUIJIEO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against cloned human muscarinic acetylcholine receptor M2.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 461.65, ALogP 4.69, HBA 3, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OOTOPRVAVAABNG-IQVMWGKYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Affinity to nociceptin receptors on mouse forebrain membranes by [3H]NC-NH2 displacement.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 939.09, ALogP -5.36, HBA 13, HBD 14, PSA 412.56, QED 0.02
Compound (SMILES): O=C(O)CCN1C(=O)[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)CCc2ccccc21
InChIKey: QHBPFNHEJJZWMW-MOPGFXCFSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Tested in vitro for inhibition of neutral endopeptidase (NEP)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 426.54, ALogP 2.71, HBA 4, HBD 3, PSA 86.71, QED 0.57
Compound (SMILES): Nc1n[n+]([O-])c2ccccc2[n+]1[O-]
InChIKey: ORYDPOVDJJZGHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 178.15, ALogP -0.92, HBA 4, HBD 1, PSA 92.79, QED 0.42
Compound (SMILES): O=C(O)CCN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CCc2ccccc21
InChIKey: DVGSPMNKYPLUAT-HKUYNNGSSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Tested in vitro for inhibition of neutral endopeptidase (NEP)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 412.51, ALogP 2.47, HBA 4, HBD 3, PSA 86.71, QED 0.61
Compound (SMILES): C[C@@H]1Oc2ccccc2N(CC(=O)O)C(=O)[C@H]1NC(=O)[C@@H](S)Cc1ccccc1
InChIKey: PRNNUULGNBSAAT-IXDGSTSKSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Tested in vitro for inhibition of neutral endopeptidase (NEP)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 414.48, ALogP 1.91, HBA 5, HBD 3, PSA 95.94, QED 0.63
Compound (SMILES): O=C(O)CCCCCC[C@@H]1C2CCC(O2)C1c1cccnc1
InChIKey: ABLWTJQIUDQCME-XOGYLQAWSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase using [14C]arachidonic acid
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 303.4, ALogP 3.77, HBA 3, HBD 1, PSA 59.42, QED 0.74
Compound (SMILES): CC1(C)[C@H](c2cc(Cl)cc(Cl)c2)[C@H]1c1c[nH]cn1
InChIKey: OJGHXYKAHUKLJN-CHWSQXEVSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of sodium dependent recovery of pH following imposed acidosis in AP1 cell line expressing the human NHE-1 isoform.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.19, ALogP 4.62, HBA 1, HBD 1, PSA 28.68, QED 0.85
Compound (SMILES): CC1(C)[C@H](c2c[nH]cn2)[C@H]1c1cccc2c1CCO2
InChIKey: BAMXLHIZNZVKAI-HUUCEWRRSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of sodium dependent recovery of pH following imposed acidosis in AP1 cell line expressing the human NHE-1 isoform.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 254.33, ALogP 3.25, HBA 2, HBD 1, PSA 37.91, QED 0.89
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(Cl)c(C)c1)N2C
InChIKey: VMITZEMDDZVHBZ-KCNJBTMXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding at dopamine transporter was determined
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CSc1nccn1[C@@H]1[C@@H](c2cccc3c2CCO3)C1(C)C
InChIKey: FFKCWNRIRDZDSA-HUUCEWRRSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of sodium dependent recovery of pH following imposed acidosis in AP1 cell line expressing the human NHE-1 isoform.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.43, ALogP 3.9, HBA 4, HBD 0, PSA 27.05, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3ccc4c(c3Cl)OCO4)=NO2)cc1
InChIKey: VZRXQEBFEMILLZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 499.93, ALogP 3.51, HBA 7, HBD 2, PSA 129.31, QED 0.55
Compound (SMILES): CC(=C1CCN(C2CCN(C(=O)c3cccc(C)c3N)CC2)CC1)c1ccc([S+]([O-])C(C)C)cc1
InChIKey: XJRLOGFGFIUPDO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for human Muscarinic acetylcholine receptor M2
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 493.72, ALogP 5.27, HBA 4, HBD 1, PSA 72.63, QED 0.46
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O
InChIKey: XRHJCLBIDQJFKO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 293.32, ALogP 3.47, HBA 3, HBD 1, PSA 63.24, QED 0.88
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: PXHKZCDUVCOPKT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 293.32, ALogP 3.47, HBA 3, HBD 1, PSA 63.24, QED 0.88
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: VZQDDSYKVYARDW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 307.35, ALogP 3.72, HBA 3, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): C=C(CO)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1OC(C)=O)OC3=O
InChIKey: YZHFJOLZJGYJEL-CHICZLJJSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02718
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 476.48, ALogP 1.98, HBA 10, HBD 1, PSA 137.33, QED 0.3
Compound (SMILES): C=C(C)[C@@H]1Cc2oc(cc2CO)[C@@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@@]3(O[C@H]23)[C@@H](OC(C)=O)C1
InChIKey: HRWQXDZVHNBGAU-QEZNSZSOSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02718
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 418.44, ALogP 2.13, HBA 8, HBD 1, PSA 111.03, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3ccc(F)c(F)c3)=NO2)cc1
InChIKey: XIMCACXXOURLNO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the coagulation factor X
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 457.46, ALogP 3.41, HBA 5, HBD 2, PSA 110.85, QED 0.61
Compound (SMILES): O=C(O)CCCCCC[C@H]1C2CCC(C2)[C@H]1c1cccnc1
InChIKey: SMSRXWFVIGHRDT-WNQHEHQFSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase using [14C]arachidonic acid
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 301.43, ALogP 4.64, HBA 2, HBD 1, PSA 50.19, QED 0.71
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: YDBPGLRNWGSMCO-JTQLQIEISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 300.34, ALogP 0.17, HBA 4, HBD 3, PSA 126.56, QED 0.71
Compound (SMILES): CC1(C)[C@H](c2cc(Cl)cc(Cl)c2)[C@H]1c1cc(N)nc(N)n1
InChIKey: IMALXKSRAGCHRS-CHWSQXEVSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of sodium dependent recovery of pH following imposed acidosis in AP1 cell line expressing the human NHE-1 isoform.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 323.23, ALogP 3.86, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3ccc(Cl)cc3Cl)=NO2)cc1
InChIKey: QYKFGYOYCLBODN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 490.37, ALogP 4.44, HBA 5, HBD 2, PSA 110.85, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3cccs3)=NO2)cc1
InChIKey: RAFHHQTYCHDRHG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 427.51, ALogP 3.19, HBA 6, HBD 2, PSA 110.85, QED 0.65
Compound (SMILES): CC(C)Oc1cccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)c1
InChIKey: NWKZJCQIYOZHJE-IRNNPGBSSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required for inhibition of human cytomegalo virus (HCMV) protease activity.
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 503.62, ALogP 2.01, HBA 6, HBD 0, PSA 104.3, QED 0.55
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)Cc3cccc(N(C)C)c3)[C@H]12
InChIKey: CERFDBYJGNNCMG-IRNNPGBSSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required for inhibition of human cytomegalo virus (HCMV) protease activity.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 502.64, ALogP 1.43, HBA 6, HBD 0, PSA 98.31, QED 0.55
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1C2CCC(C2)[C@@H]1c1cccnc1
InChIKey: UZUUXEYJDKQWLL-ZLPFPMHRSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase using [14C]arachidonic acid
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 299.41, ALogP 4.41, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3ccccc3Cl)=NO2)cc1
InChIKey: SXAWPMGMERQKRL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 455.92, ALogP 3.79, HBA 5, HBD 2, PSA 110.85, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)N2CC[C@H]3C2[C@H](C)C(=O)N3C=O)cc1
InChIKey: FWWIMVIJTMFLDF-WSDZMALLSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required for inhibition of human cytomegalo virus (HCMV) protease activity.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.5, ALogP 0.75, HBA 5, HBD 0, PSA 95.07, QED 0.67
Compound (SMILES): COc1ccc2ccc(=O)oc2c1
InChIKey: LIIALPBMIOVAHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 176.17, ALogP 1.8, HBA 3, HBD 0, PSA 39.44, QED 0.62
Compound (SMILES): COc1ccc2c(C(=O)NCc3ccccc3)cc(Cc3ccccc3)nc2c1
InChIKey: BXEMBYKHUGOSBZ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 382.46, ALogP 4.76, HBA 3, HBD 1, PSA 51.22, QED 0.52
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
InChIKey: QBKSWRVVCFFDOT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: The compound was tested for inhibitory activity against Aldose reductase from human placenta
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 518.56, ALogP 6.38, HBA 8, HBD 6, PSA 155.52, QED 0.13
Compound (SMILES): COC(=O)CCCCC(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: QGMIFJOSRKHAKM-QRVCKTJSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 763.89, ALogP 0.81, HBA 10, HBD 8, PSA 266.63, QED 0.05
Compound (SMILES): O=C1C(=O)c2ncccc2-c2ccccc21
InChIKey: SNNZCIDJKATSPG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 209.2, ALogP 2.13, HBA 3, HBD 0, PSA 47.03, QED 0.62
Compound (SMILES): CCCCCCCCCCC1=NOC(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1
InChIKey: FTDQIDFCJGBNEK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 485.65, ALogP 5.62, HBA 5, HBD 2, PSA 110.85, QED 0.36
Compound (SMILES): O=C1C(=O)c2ccsc2-c2ccccc21
InChIKey: SARZVTODOAPWNV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 214.25, ALogP 2.79, HBA 3, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): O=C1C(=O)c2cc(-c3ccsc3)ccc2-c2ccccc21
InChIKey: JPFQUPJIQQULKP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 290.34, ALogP 4.46, HBA 3, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CC(S)(Cc1ccccc1)C(=O)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: SYACYTRJPUYQOP-LBOXEOMUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of Neutral Endopeptidase (NEP)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 412.51, ALogP 2.47, HBA 4, HBD 3, PSA 86.71, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3ccc(C(F)F)cc3)=NO2)cc1
InChIKey: NKIURENEHZGUSR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 471.49, ALogP 4.07, HBA 5, HBD 2, PSA 110.85, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3ccc(-c4ccccc4)cc3)=NO2)cc1
InChIKey: LLVJLVXHUYXINR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 497.58, ALogP 4.8, HBA 5, HBD 2, PSA 110.85, QED 0.4
Compound (SMILES): O=C(O)CC/C=C\C[C@@]1(c2cccnc2)C2CCC(C2)[C@H]1CNS(=O)(=O)c1ccc(Cl)cc1
InChIKey: JNYXRQXGZKBJFD-NBPMKOLZSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase using [14C]arachidonic acid
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 489.04, ALogP 4.81, HBA 4, HBD 2, PSA 96.36, QED 0.47
Compound (SMILES): O=C(O)CCC/C=C\C[C@@]1(c2cccnc2)C2CCC(C2)[C@H]1COc1ccc(-c2ccccc2)cc1
InChIKey: JCZRKENNAYMMNL-OFVILWIXSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase using [14C]arachidonic acid
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 481.64, ALogP 7.31, HBA 3, HBD 1, PSA 59.42, QED 0.23
Compound (SMILES): CC1(C)[C@H](c2cccc(Cl)c2)[C@H]1c1c[nH]c(N)n1
InChIKey: DBYQQLYMRNXQEN-VXGBXAGGSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of sodium dependent recovery of pH following imposed acidosis in AP1 cell line expressing the human NHE-1 isoform.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 261.76, ALogP 3.55, HBA 2, HBD 2, PSA 54.7, QED 0.87
Compound (SMILES): CC(=O)N1C(=O)[C@@H](C)C2[C@@H]1CCN2C(=O)Cc1c(C)[nH]c2ccc(F)cc12
InChIKey: LBKQDOBRGQSPSS-QPJWXQFNSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of Human cytomegalo virus(HCMV) protease activity measured by HPLC assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 371.41, ALogP 2.15, HBA 3, HBD 1, PSA 73.48, QED 0.88
Compound (SMILES): O=c1ccc2ccc(O)cc2o1
InChIKey: ORHBXUUXSCNDEV-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory concentration against soybean lipoxygenase upon incubation with sodium linoleate (0.1 mM) at RT
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 162.14, ALogP 1.5, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O
InChIKey: KGGUASRIGLRPAX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.3, ALogP 1.48, HBA 5, HBD 2, PSA 79.9, QED 0.83
Compound (SMILES): Cc1c(N)cccc1C(=O)N1CCC(N2CCC(Cc3ccc(C(=O)NC(C)C)cc3)CC2)CC1
InChIKey: OVRKNUJOEXZXKB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against cloned human muscarinic acetylcholine receptor M2.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 476.67, ALogP 4.27, HBA 4, HBD 2, PSA 78.67, QED 0.61
Compound (SMILES): CN(C)S(=O)(=O)N=C(N)N
InChIKey: UPXMQEXZZJHPFK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 166.21, ALogP -1.93, HBA 2, HBD 2, PSA 101.78, QED 0.37
Compound (SMILES): CC(=O)N1C(=O)[C@@H](C)[C@@H]2[C@@H]1CCN2C(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: MOWNWNJDPZIOOR-IDOMGHHASA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required for inhibition of human cytomegalo virus (HCMV) protease activity.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 512.63, ALogP 2.05, HBA 6, HBD 0, PSA 98.31, QED 0.62
Compound (SMILES): CC(=O)N1C(=O)[C@@H](C)C2[C@@H]1CCN2C(=O)OCc1ccccc1
InChIKey: GLWBEGURQKCXAV-NRHGISANSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of Human cytomegalo virus(HCMV) protease activity measured by HPLC assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 316.36, ALogP 1.79, HBA 4, HBD 0, PSA 66.92, QED 0.83
Compound (SMILES): CC(=O)OCC(=O)N1C(=O)C(C)C2C1CCN2C(=O)OCc1ccccc1
InChIKey: JSEFBBVIFGHZSU-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of Human cytomegalo virus(HCMV) protease activity measured by HPLC assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 374.39, ALogP 1.33, HBA 6, HBD 0, PSA 93.22, QED 0.74
Compound (SMILES): O=C1C=C(c2ccccc2)c2ccccc2C1=O
InChIKey: YDYHFBSKZVOOSR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against recombinant human protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 234.25, ALogP 2.88, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): CC(C)C[C@H](S)C(=O)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: LWRWHXRRIHLFGY-ZFWWWQNUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of Neutral Endopeptidase (NEP)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 364.47, ALogP 1.88, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): C[C@H](S)C(=O)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: RYRGBDZKTRJOQS-ONGXEEELSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of Neutral Endopeptidase (NEP)
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 322.39, ALogP 0.85, HBA 4, HBD 3, PSA 86.71, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H](CS)C(=O)O)cc1
InChIKey: BXMNIPASLBVUFS-QMMMGPOBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 304.35, ALogP -0.55, HBA 5, HBD 4, PSA 126.56, QED 0.54
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: NKLFJHRPBXXAIE-MUWHJKNJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 302.31, ALogP -1.1, HBA 5, HBD 4, PSA 146.79, QED 0.54
Compound (SMILES): O=C1C(=O)c2cccnc2-c2ccccc21
InChIKey: GNSWJLXJCZFOPN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 209.2, ALogP 2.13, HBA 3, HBD 0, PSA 47.03, QED 0.62
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1C2CCC(C2)[C@@]1(CCCCCc1ccccc1)c1cccnc1
InChIKey: ZGWGWOFPXXCIAL-MKCIBESISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase using [14C]arachidonic acid
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 445.65, ALogP 7.37, HBA 2, HBD 1, PSA 50.19, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIKey: ZFDWAPWETDMDSZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from Alpha-1A adrenergic receptor of rat submaxillary gland membranes
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 380.45, ALogP 1.52, HBA 6, HBD 1, PSA 70.57, QED 0.73
Compound (SMILES): C[C@H]1C(=O)N(C(=O)C2CC2)[C@@H]2CCN(C(=O)CN(C)S(=O)(=O)c3cccc4c(N(C)C)cccc34)[C@H]21
InChIKey: VXTZYBLOQUVRGV-WONHAXNMSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required for inhibition of human cytomegalo virus (HCMV) protease activity.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.63, ALogP 1.91, HBA 6, HBD 0, PSA 98.31, QED 0.55
Compound (SMILES): CC1(C)[C@H](c2c[nH]c(N)n2)[C@H]1c1cccc2c1CCO2
InChIKey: MDSBMBXDSJELPF-ZIAGYGMSSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of sodium dependent recovery of pH following imposed acidosis in AP1 cell line expressing the human NHE-1 isoform.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 269.35, ALogP 2.83, HBA 3, HBD 2, PSA 63.93, QED 0.88
Compound (SMILES): Cc1[nH]cnc1[C@@H]1[C@@H](c2cc(Cl)cc(Cl)c2)C1(C)C
InChIKey: UFTZQKIGHIEBIS-OLZOCXBDSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of sodium dependent recovery of pH following imposed acidosis in AP1 cell line expressing the human NHE-1 isoform.
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 295.21, ALogP 4.93, HBA 1, HBD 1, PSA 28.68, QED 0.84