lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21
InChIKey: NWUYWKYKVCEBTP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 306.15, ALogP 3.72, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1cccc(Cl)c1
InChIKey: DTCHNWYQYUTVHL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 390.87, ALogP 5.19, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1
InChIKey: DLZVHVLNGKHMAT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 443.55, ALogP 4.99, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): Cc1cc(C)c2c(n1)N=C(c1ccc(-n3c(C)nc4cnccc43)cc1)CC(=O)N2C
InChIKey: SHPULYPCLRVLCV-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 410.48, ALogP 4.23, HBA 6, HBD 0, PSA 76.27, QED 0.5
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
InChIKey: PKLACMNPILZKAG-MCEBTLFFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 697.97, ALogP 4.9, HBA 8, HBD 4, PSA 154.14, QED 0.15
Compound (SMILES): CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)c2ccccc21
InChIKey: RVRBBMLDJGOSIK-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 482.41, ALogP 6.29, HBA 3, HBD 1, PSA 52.65, QED 0.48
Compound (SMILES): CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)c2ccccc21
InChIKey: DTXYGININMLAPB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 482.41, ALogP 6.29, HBA 3, HBD 1, PSA 52.65, QED 0.48
Compound (SMILES): O=C1CCC(c2c(-c3ccc(F)cc3Cl)nc3ccccn23)=NN1c1ccccc1Cl
InChIKey: ACYIZUWARCOLDC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Tested in vitro for filter plate binding versus gamma-[33P]ATP in active recombinant murine FLAG-P38 alpha fusion protein (GST-Activating transcription factor-2).
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 453.3, ALogP 5.98, HBA 4, HBD 0, PSA 49.97, QED 0.38
Compound (SMILES): O=C1C(=O)N(C(=O)OCc2ccccc2)c2ccccc21
InChIKey: YDHPGKMAVWLLPZ-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibition constant against alpha-chymotrypsin
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 281.27, ALogP 2.55, HBA 4, HBD 0, PSA 63.68, QED 0.79
Compound (SMILES): O=c1ccc(-c2c(-c3ccc(F)cc3F)nc3ccccn23)nn1-c1c(Cl)cccc1Cl
InChIKey: XQOXBLZAGOVRCZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Tested in vitro for filter plate binding versus gamma-[33P]ATP in active recombinant murine FLAG-P38 alpha fusion protein (GST-Activating transcription factor-2).
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 469.28, ALogP 5.8, HBA 5, HBD 0, PSA 52.19, QED 0.34
Compound (SMILES): Cc1ccccc1-n1nc(-c2c(-c3ccc(F)cc3F)nc3ccccn23)ccc1=O
InChIKey: NVYYXGQQJYMXCV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Tested in vitro for filter plate binding versus gamma-[33P]ATP in active recombinant murine FLAG-P38 alpha fusion protein (GST-Activating transcription factor-2).
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 414.42, ALogP 4.8, HBA 5, HBD 0, PSA 52.19, QED 0.43
Compound (SMILES): COCCC(=O)c1ccc(CC2CN=C(N)N=C2N)cc1C(=O)CCOC
InChIKey: FSPRNSJDOJSXOP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 374.44, ALogP 0.97, HBA 8, HBD 2, PSA 129.36, QED 0.59
Compound (SMILES): O=C1NN(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccccc2)[C@@H]1c1ccccc1
InChIKey: LMUQHXHWJWQXSD-PMACEKPBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: The compound was tested for its activity to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor in mouse brain at a pH of 6.5
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 436.31, ALogP 4.85, HBA 2, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CCN1C2CCC1c1c([nH]c3ccccc13)C2
InChIKey: ORNKWELBWBJVHW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 428.41, ALogP 5.71, HBA 2, HBD 1, PSA 22.27, QED 0.54
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)C1CCC(C3)N1CCCN1Cc2ccccc2C1
InChIKey: MPKSTKAGDZAZCI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 375.49, ALogP 4.77, HBA 2, HBD 1, PSA 22.27, QED 0.71
Compound (SMILES): c1cc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)ccn1
InChIKey: OOQJIJYKWXLQNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 401.47, ALogP 3.17, HBA 7, HBD 0, PSA 64.78, QED 0.49
Compound (SMILES): O=c1cc(-c2cnc3c(-c4ccccc4)cnn3c2)ccn1CCCN1CCCCC1
InChIKey: VSTRRFWOIASKIN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 413.53, ALogP 4.1, HBA 6, HBD 0, PSA 55.43, QED 0.48
Compound (SMILES): Cc1cc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(NC(=O)c2cccc([N+](=O)[O-])c2)cc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: PRDMNXIIPFRHPG-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibition of pig liver Glycogen phosphorylase A.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 600.5, ALogP 5.5, HBA 9, HBD 4, PSA 228.31, QED 0.13
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc(C(=O)N3CCCc4ccccc43)cc2)cc1
InChIKey: VYNAEZGAUWDKEZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.53, ALogP 5.71, HBA 3, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: QSHGISMANBKLQL-FZADBTJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 463.48, ALogP 3.51, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2cc(F)cc(F)c2)C(=O)N1C
InChIKey: LYZWUIAAVDUETF-YXWRBFHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 472.49, ALogP 2.11, HBA 4, HBD 2, PSA 98.82, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1
InChIKey: CBORRFNDQRODST-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibition of pig liver Glycogen phosphorylase A.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.38, ALogP 4.44, HBA 4, HBD 3, PSA 112.93, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(Cl)c(Cl)c1
InChIKey: IQXFKBFMLORBCB-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibition of pig liver Glycogen phosphorylase A.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 446.24, ALogP 5.43, HBA 4, HBD 3, PSA 112.93, QED 0.47
Compound (SMILES): CCCCC(NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
InChIKey: XLLDPLOTIOIWDK-UCJDAUIDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 681.94, ALogP 5.23, HBA 8, HBD 4, PSA 146.88, QED 0.17
Compound (SMILES): CCCc1cc(C(=O)C2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: DSILKMLNLQMKEG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 495.64, ALogP 6.27, HBA 6, HBD 1, PSA 81.7, QED 0.29
Compound (SMILES): O=C(O)c1cccc(C(=O)Nc2ccccc2Oc2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIKey: HZZKUAIZLVQIHW-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibition of pig liver Glycogen phosphorylase A.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.36, ALogP 3.83, HBA 5, HBD 4, PSA 150.23, QED 0.45
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIKey: LAPHLPQSWLATBB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 384.48, ALogP 5.23, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCN(C)c3ccccc32)cc1
InChIKey: QYUYRRRSQOTZRY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 385.47, ALogP 4.34, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): O=C1C(=O)N(C(=O)c2ccccc2)c2ccccc21
InChIKey: YKLHWMNKDGZBAX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 251.24, ALogP 2.06, HBA 3, HBD 0, PSA 54.45, QED 0.58
Compound (SMILES): Cc1cccc(CC2CN=C(N)N=C2N)c1
InChIKey: RJFKHUXSEOMHCE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 216.29, ALogP 0.84, HBA 4, HBD 2, PSA 76.76, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(CC2CN=C(N)N=C2N)cc1
InChIKey: AWWRHLWEFOSBHS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 259.31, ALogP 0.49, HBA 5, HBD 3, PSA 105.86, QED 0.73
Compound (SMILES): NC1=NCC(Cc2ccc(F)cc2)C(N)=N1
InChIKey: DNBQLUIAJYMPNG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 220.25, ALogP 0.67, HBA 4, HBD 2, PSA 76.76, QED 0.77
Compound (SMILES): COC(=O)CNC(=O)[C@@H]1CC(=O)c2ccccc2N(Cc2ccccc2)C(=O)[C@@H](CC23CC4CC(CC(C4)C2)C3)N1C(C)=O
InChIKey: QPYIXOSXRUKKSH-CGFWUBNVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Displacement of binding of [125I]CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 599.73, ALogP 4.29, HBA 6, HBD 1, PSA 113.09, QED 0.48
Compound (SMILES): CC(=O)N1[C@H](CC23CC4CC(CC(C4)C2)C3)C(=O)N(Cc2ccccc2Cl)c2ccccc2C(=O)C[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: HIKILWIEQVTPAB-HDNRZVLLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Displacement of binding of [125I]CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 634.17, ALogP 5.24, HBA 5, HBD 2, PSA 124.09, QED 0.43
Compound (SMILES): CC(=O)N1[C@H](CC23CC4CC(CC(C4)C2)C3)C(=O)N(Cc2ccccc2F)c2ccccc2C(=O)C[C@H]1C(=O)CC(=O)O
InChIKey: DULPIFZCJNQTLS-FKVSENEQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Displacement of binding of [125I]CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 588.68, ALogP 5.18, HBA 5, HBD 1, PSA 112.06, QED 0.45
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2CC(O)C(O)C(O)CO
InChIKey: JJRGCHIDOUEATN-WCWKGHBLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki > 2200 nM (pChEMBL 5.6579999923706055)
Descriptors: MW 387.44, ALogP -0.06, HBA 9, HBD 5, PSA 136.55, QED 0.34
Compound (SMILES): O=C1C(=O)N(S(=O)(=O)c2ccccc2)c2ccccc21
InChIKey: ZGMRKYTWUQBXFY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 287.3, ALogP 1.6, HBA 4, HBD 0, PSA 71.52, QED 0.79
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: SIISFRLGYDVIRG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Competitive inhibition of human ALDH2 using propionaldehyde as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 237.26, ALogP 2.42, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): O=C1C(=O)N(c2ccccc2)c2ccccc21
InChIKey: UWCPWBIMRYXUOU-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human iCE using o-NPA as substrate by spectrophotometric assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 223.23, ALogP 2.55, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): O=C1NN(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIKey: LMUQHXHWJWQXSD-WOJBJXKFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: The compound was tested for its activity to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor in mouse brain at a pH of 6.5
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 436.31, ALogP 4.85, HBA 2, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): CN(CCN1C2CCC1c1c([nH]c3ccccc13)C2)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: MGJFUWQIAPYYNE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 1612 nM (pChEMBL 5.789999961853027)
Descriptors: MW 442.39, ALogP 5.24, HBA 2, HBD 1, PSA 39.34, QED 0.59
Compound (SMILES): COc1ccc(CC2CN=C(N)N=C2N)cc1OC
InChIKey: RZHLFYZKFQSTBC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 262.31, ALogP 0.55, HBA 6, HBD 2, PSA 95.22, QED 0.83
Compound (SMILES): O=c1ccc(-c2c(-c3ccc(F)cc3Cl)nc3ccccn23)nn1-c1c(Cl)cccc1Cl
InChIKey: UKIUUWZOERDVQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Tested in vitro for filter plate binding versus gamma-[33P]ATP in active recombinant murine FLAG-P38 alpha fusion protein (GST-Activating transcription factor-2).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 485.73, ALogP 6.31, HBA 5, HBD 0, PSA 52.19, QED 0.3
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ITWCWYORZHLISK-MGKKLRQFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for its inhibitory activity in cortical cholecystokinin type B receptor in guinea pig
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 636.71, ALogP 1.28, HBA 7, HBD 7, PSA 221.81, QED 0.14
Compound (SMILES): CC(=O)N1[C@H](CC23CC4CC(CC(C4)C2)C3)C(=O)N(Cc2ccccc2)c2ccccc2C(=O)C[C@H]1C(=O)NCCC(=O)O
InChIKey: NJZRKIUZOVXYIA-CGFWUBNVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Displacement of binding of [125I]CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 599.73, ALogP 4.59, HBA 5, HBD 2, PSA 124.09, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)C(c2ccccc2)=NC1(C)C
InChIKey: GZIBRBAEAXITIV-BBQAJUCSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 498.57, ALogP 3.22, HBA 4, HBD 2, PSA 90.87, QED 0.59
Compound (SMILES): Cc1cc(C)cc(/C(F)=C2/CC[C@@H](NC(=O)c3ccnc4ccccc34)C[C@@H]2Cc2ccccc2)c1
InChIKey: WSCXFZWPQPJUAS-MNUKNTEPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for the binding affinity against neurokinin NK1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.61, ALogP 7.37, HBA 2, HBD 1, PSA 41.99, QED 0.33
Compound (SMILES): Cc1cc(C)cc(/C(F)=C2\CC[C@@H](NC(=O)c3ccnc4ccccc34)C[C@@H]2Cc2ccccc2)c1
InChIKey: WSCXFZWPQPJUAS-MBBNEBRQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for the binding affinity against neurokinin NK1 receptor
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 478.61, ALogP 7.37, HBA 2, HBD 1, PSA 41.99, QED 0.33
Compound (SMILES): C[C@@H]1CC(=O)N(CC#CC[N+](C)(C)C)C1.[I-]
InChIKey: LWCMIKHZQAGDAM-RFVHGSKJSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 209.31, ALogP 0.56, HBA 1, HBD 0, PSA 20.31, QED 0.48
Compound (SMILES): CN1CCN(CCCn2ccc(-c3cnc4c(-c5ccsc5)cnn4c3)cc2=O)CC1
InChIKey: QZNBJKPMALDRGE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 434.57, ALogP 2.92, HBA 8, HBD 0, PSA 58.67, QED 0.47
Compound (SMILES): C/C(=N\N)c1c(C)n[nH]c1Nc1ccc(C(F)(F)F)cc1
InChIKey: FBCZLSZPAYMOFI-FBCYGCLPSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.28, ALogP 3.16, HBA 4, HBD 3, PSA 79.09, QED 0.46
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OCCCOc1ccccc1
InChIKey: YXKHQJBOOHMHDH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 380.45, ALogP 3.09, HBA 7, HBD 2, PSA 105.51, QED 0.55
Compound (SMILES): Nc1ncc(Cc2ccc(OCCCOc3ccccc3)cc2)c(N)n1
InChIKey: CGTOIDPIJHADNI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 350.42, ALogP 3.08, HBA 6, HBD 2, PSA 96.28, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
InChIKey: LUPHHMLWZFHILP-ZWDYZTTJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 654.76, ALogP 5.03, HBA 8, HBD 5, PSA 159.11, QED 0.13
Compound (SMILES): Cc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)no1
InChIKey: PSMKRXKATCRNGD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Evaluated in vitro for its inhibitory activity against 5-lipoxygenase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 288.39, ALogP 4.35, HBA 4, HBD 1, PSA 59.15, QED 0.85
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2C(CO)OC(O)CO
InChIKey: WTCTUIPTUFBMRK-LRVUVFPRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.41, ALogP 0.69, HBA 9, HBD 4, PSA 125.55, QED 0.4
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2C1OCC(O)C(O)C1O
InChIKey: YKLISMZONDWGDU-LPYIYBIBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): CC(=O)N1[C@H](CC(C)(C)C)C(=O)N(Cc2ccccc2)c2ccccc2C(=O)C[C@H]1C(=O)NCC(=O)O
InChIKey: AVFMREIJBHKRQO-XZOQPEGZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Displacement of binding of [125I]CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 507.59, ALogP 3.03, HBA 5, HBD 2, PSA 124.09, QED 0.62
Compound (SMILES): NC1=NCC(Cc2cccc(F)c2)C(N)=N1
InChIKey: XOJSBWRVAWZFDY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 220.25, ALogP 0.67, HBA 4, HBD 2, PSA 76.76, QED 0.77
Compound (SMILES): CCCCCCOc1ccc(CC2CN=C(N)N=C2N)cc1
InChIKey: OUFZIPPLDRXXTA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 302.42, ALogP 2.49, HBA 5, HBD 2, PSA 85.99, QED 0.72
Compound (SMILES): NC1=NCC(Cc2ccc(N)cc2)C(N)=N1
InChIKey: KUSXTXPNWFFLSS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 217.28, ALogP 0.11, HBA 5, HBD 3, PSA 102.78, QED 0.61
Compound (SMILES): NC1=NCC(Cc2cc(CO)cc(CO)c2)C(N)=N1
InChIKey: PYTYTJYUKZXVCB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 262.31, ALogP -0.48, HBA 6, HBD 4, PSA 117.22, QED 0.59
Compound (SMILES): CCCCCCOc1cccc(CC2CN=C(N)N=C2N)c1
InChIKey: JGWRJHQXTPUDRT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 302.42, ALogP 2.49, HBA 5, HBD 2, PSA 85.99, QED 0.72
Compound (SMILES): Cc1cc(C)cc(/C(F)=C2/CC[C@H](NC(=O)c3ccnc4ccccc34)C[C@H]2Cc2ccccc2)c1
InChIKey: WSCXFZWPQPJUAS-CMINWHHESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for the binding affinity against neurokinin NK1 receptor
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 478.61, ALogP 7.37, HBA 2, HBD 1, PSA 41.99, QED 0.33
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(C(C)C)nn(C)c3N(C)C(=O)C2)cc1
InChIKey: BPNPMMVCCDWIJE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 427.51, ALogP 4.07, HBA 7, HBD 0, PSA 81.2, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1)c1ccccc1
InChIKey: BZOPIROJWLJILD-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 370.45, ALogP 4.92, HBA 2, HBD 1, PSA 49.41, QED 0.71
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(COCC(C)C)nn(C)c3N(C)C(=O)C2)cc1
InChIKey: JQKLOFCZVTZKPZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 471.57, ALogP 4.12, HBA 8, HBD 0, PSA 90.43, QED 0.42
Compound (SMILES): CN1CCN(CCCn2ccc(-c3cnc4c(-c5ccccc5)cnn4c3)cc2=O)CC1
InChIKey: RBXCUPOYMILATN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 428.54, ALogP 2.86, HBA 7, HBD 0, PSA 58.67, QED 0.47
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(CO)nn(C)c3N(C)C(=O)C2)cc1
InChIKey: OMEXFAWWBTZCAB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 415.46, ALogP 2.44, HBA 8, HBD 1, PSA 101.43, QED 0.55
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
InChIKey: JKPVPRNBQSDFKM-NROWOOLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 681.94, ALogP 5.08, HBA 8, HBD 4, PSA 146.88, QED 0.18
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(c(-c4ccccc4)nn3C)NC(=O)C2)cc1
InChIKey: NJBWAXLBPCZGDT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 447.5, ALogP 4.59, HBA 7, HBD 1, PSA 89.99, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1ccccc1
InChIKey: DGBUIVDAWBSYNN-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibition of Rabbit muscle glycogen phosphorylase B.
Measurement: IC50 ~ 100000 nM (pChEMBL 4)
Descriptors: MW 377.35, ALogP 4.13, HBA 4, HBD 3, PSA 112.93, QED 0.6
Compound (SMILES): CC(=O)c1cccc(C(=O)Nc2ccccc2Oc2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIKey: FLLFGDHYICFTTN-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibition of pig liver Glycogen phosphorylase A.
Measurement: IC50 ~ 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 419.39, ALogP 4.33, HBA 5, HBD 3, PSA 130, QED 0.49
Compound (SMILES): CCCNC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: JHINOHPYDGQNSD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 289.42, ALogP 3.79, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CC(C)(C)c1cc(C(=N)N2CCCC2)cc2c1OCC2(C)C
InChIKey: MVJXCZVBDMHVDY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.45, ALogP 4.08, HBA 2, HBD 1, PSA 36.32, QED 0.63
Compound (SMILES): CC(=O)Nc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: JLWOLQCRSHKHEI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 263.38, ALogP 3.95, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): CC(=O)N1[C@H](CC23CC4CC(CC(C4)C2)C3)C(=O)N(Cc2ccc(F)cc2)c2ccccc2C(=O)C[C@H]1C(=O)NCC(=O)O
InChIKey: IJWFBDHZMWOQSI-DEVPKTDCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Displacement of binding of [125I]CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 603.69, ALogP 4.34, HBA 5, HBD 2, PSA 124.09, QED 0.49
Compound (SMILES): CC(=O)N1[C@H](CC2CCCCCC2)C(=O)N(Cc2ccccc2)c2ccccc2C(=O)C[C@H]1C(=O)NCC(=O)O
InChIKey: SYXWPEYSIVECNX-RRPNLBNLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Displacement of binding of [125I]CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 547.65, ALogP 3.95, HBA 5, HBD 2, PSA 124.09, QED 0.51
Compound (SMILES): Nc1c2c(nc3ccccc13)C1CCC2C1
InChIKey: STSMGBGTIPIGCZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (AChE) of human red blood cell (type XIII) by modified radiometric AChE assay
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 210.28, ALogP 3.18, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CC(=O)N1[C@H](CC23CC4CC(CC(C4)C2)C3)C(=O)N(Cc2ccccc2)c2ccccc2C(=O)C[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: KSORIHZMEYOFIF-SICGKJMBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Displacement of binding of [125I]CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 599.73, ALogP 4.59, HBA 5, HBD 2, PSA 124.09, QED 0.48
Compound (SMILES): CCCC(NC(=O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: SNHDTEKTHWUSBJ-BKYGCCQFSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity against human rhinovirus-14 (HRV-14) 3C protease using enzyme assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 580.73, ALogP 3.6, HBA 6, HBD 4, PSA 142.7, QED 0.24
Compound (SMILES): O=C1Nc2ccccc2C1=O
InChIKey: JXDYKVIHCLTXOP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 147.13, ALogP 0.82, HBA 2, HBD 1, PSA 46.17, QED 0.55
Compound (SMILES): Cc1cc(Cl)cc2c(/N=N/C(=N)S)c(O)[nH]c12
InChIKey: JWOYEHHAFIQJFI-CCEZHUSRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 268.73, ALogP 3.78, HBA 3, HBD 4, PSA 84.59, QED 0.27
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2C1=O
InChIKey: UNMYHYODJHKLOC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 192.13, ALogP 0.73, HBA 4, HBD 1, PSA 89.31, QED 0.4
Compound (SMILES): COCCOc1ccc(CC2CN=C(N)N=C2N)cc1
InChIKey: KRFLPUDDWLIYEZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 276.34, ALogP 0.56, HBA 6, HBD 2, PSA 95.22, QED 0.74
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=O)N3CCCC(N(C)C)c4ccccc43)cc2)c1
InChIKey: LJSUKZDREGZECP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 427.55, ALogP 5.29, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): COCCOCc1nn(C)c2c1N=C(c1ccc(-n3c(C)nc4cnccc43)cc1)CC(=O)N2C
InChIKey: SRHUALNNXPROQH-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 473.54, ALogP 3.11, HBA 9, HBD 0, PSA 99.66, QED 0.38
Compound (SMILES): CCCC(NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
InChIKey: LVGMKZGFMFKDTM-PTMYVKAOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 667.92, ALogP 4.84, HBA 8, HBD 4, PSA 146.88, QED 0.19
Compound (SMILES): NC1CCN(C(=O)O[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CCSc2ccccn2)CC1
InChIKey: OZFZEVAJUHXLRM-YRCZKMHPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 705.93, ALogP 4, HBA 9, HBD 5, PSA 175.56, QED 0.14
Compound (SMILES): CC(C)c1nc(COC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3cccnc3)C[C@H]2C(=O)NC(C)(C)C)C(C)C)cs1
InChIKey: JPSLHUGQAVTRKD-SSNHPIBPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Antiviral activity as inhibition of human liver microsomal Cytochrome P450 3A4
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 721.97, ALogP 4.1, HBA 10, HBD 4, PSA 149.02, QED 0.18
Compound (SMILES): CCOC(=O)c1c(C)n[nH]c1Nc1ccc(C(F)(F)F)cc1
InChIKey: IPZYLHAYKHYFGF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.28, ALogP 3.66, HBA 4, HBD 2, PSA 67.01, QED 0.85
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)Cn1ccccc1=O
InChIKey: HYLLVLPQGWZUHR-KRCBVYEFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 655.86, ALogP 2.68, HBA 9, HBD 4, PSA 155.99, QED 0.24
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1nnnn1C
InChIKey: CEVZFFRSTOBDSX-LJWNLINESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 690.94, ALogP 2.53, HBA 12, HBD 4, PSA 177.59, QED 0.19
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1)c1ccccc1Cl
InChIKey: QUQHQJDHXYDFHI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 404.9, ALogP 5.58, HBA 2, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): CCn1c2ccccc2c2cc(N)ccc21
InChIKey: OXEUETBFKVCRNP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 210.28, ALogP 3.4, HBA 2, HBD 1, PSA 30.95, QED 0.61
Compound (SMILES): Cc1cc2c(c(C)c1NC(=O)N1CCOCC1)c1ccccc1n2C(C)C
InChIKey: BHTJQQZHOZWIRO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 365.48, ALogP 4.86, HBA 3, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): CCOC(=O)CC(=O)c1ccc(-n2c(C)nc3cnccc32)cc1
InChIKey: KWZVMOAYQMRXTG-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonistic activity was tested against Platelet-Activating Factor-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 323.35, ALogP 2.86, HBA 6, HBD 0, PSA 74.08, QED 0.41
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(I)cc1
InChIKey: KWYCBPXHYNREFI-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonistic activity was tested against Platelet-Activating Factor-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 335.15, ALogP 3.33, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): Nc1c2c(nc3ccccc13)CCC2
InChIKey: GYSCQDBTSDBCGY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition of acetylcholinesterase, isolated from rat brain.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 184.24, ALogP 2.31, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): NC(CC1CCCCC1)P(=O)(O)C/C(=C\c1ccc(Br)cc1)C(=O)O
InChIKey: UUKCZAOMOHMMFV-XNTDXEJSSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16444
Assay: Concentration required to inhibit renal dipeptidase (RDP) by 50% in crude lysates prepared from human colon cancer
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 430.28, ALogP 4.44, HBA 3, HBD 3, PSA 100.62, QED 0.44
Compound (SMILES): COc1ccc2c3c1[C@H](CN)CC[C@@H]3CO2
InChIKey: NMAPUKLHAPDGKS-DTWKUNHWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding to 5-hydroxytryptamine 2A receptor using [125 I]-DOI
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 219.28, ALogP 2.01, HBA 3, HBD 1, PSA 44.48, QED 0.83
Compound (SMILES): COc1ccc2c3c1[C@H](CN)CC[C@H]3CO2
InChIKey: NMAPUKLHAPDGKS-IUCAKERBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding to 5-hydroxytryptamine 2A receptor using [125 I]-DOI
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 219.28, ALogP 2.01, HBA 3, HBD 1, PSA 44.48, QED 0.83
Compound (SMILES): CCCOc1cc(Cc2cnc(N)nc2N)ccc1OC
InChIKey: ZVKNLYSSNJWJRQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 288.35, ALogP 2.03, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): CCCCCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: VDPIFYWUFLUUKO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 286.38, ALogP 2.8, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: JSWGGLZASDOWGM-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibition of pig liver Glycogen phosphorylase A.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 436.38, ALogP 4.34, HBA 6, HBD 3, PSA 156.07, QED 0.36
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1)Oc1ccccc1
InChIKey: GBGCTIRNIUTZOD-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Compound was tested for its ability to displace [3H]AVP from its specific binding sites in Rat liver (AVP-V1a receptor).
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 386.45, ALogP 5.28, HBA 3, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1nnc(C)s1
InChIKey: NLDDSFIWYIFSEC-DZUOILHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 707, ALogP 4.16, HBA 11, HBD 4, PSA 159.77, QED 0.19
Compound (SMILES): CCCc1cc(C=C2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: AVJJHRSFYPNIRZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 479.64, ALogP 6.86, HBA 5, HBD 1, PSA 64.63, QED 0.38
Compound (SMILES): Cc1cc(C)c2c(n1)N=C(c1ccc(-n3c(C)nc4cnccc43)cc1)CC(=O)N2
InChIKey: HPDPZQPMNFMUFQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 396.45, ALogP 4.2, HBA 6, HBD 1, PSA 85.06, QED 0.55
Compound (SMILES): Cc1cc(C)c2c(n1)N(C)C(=O)CC(c1ccc(-n3c(C)nc4cnccc43)cc1)=N2
InChIKey: ZEPIWWFWHKVLGW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 410.48, ALogP 4.23, HBA 6, HBD 0, PSA 76.27, QED 0.5
Compound (SMILES): NC(CC1CCCCC1)P(=O)(O)C/C(=C\c1ccc(F)cc1)C(=O)O
InChIKey: OKNDVBGKGLECQV-XNTDXEJSSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16444
Assay: Concentration required to inhibit renal dipeptidase (RDP) by 50% in crude lysates prepared from human colon cancer
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 369.37, ALogP 3.82, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1ccc(F)cc1)C(=O)O
InChIKey: OKNDVBGKGLECQV-GDNBJRDFSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16444
Assay: Concentration required to inhibit renal dipeptidase (RDP) by 50% in crude lysates prepared from human colon cancer
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 369.37, ALogP 3.82, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): NC1=NCC(Cc2ccc(-c3ccccc3)cc2)C(N)=N1
InChIKey: UZWIGXZSOSHNKZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 278.36, ALogP 2.2, HBA 4, HBD 2, PSA 76.76, QED 0.9
Compound (SMILES): COc1ccc(CC2CN=C(N)N=C2N)cc1O
InChIKey: QMRQJLSSCUTEQZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 248.29, ALogP 0.24, HBA 6, HBD 3, PSA 106.22, QED 0.71
Compound (SMILES): COc1ccc2occ3c2c1[C@H](CN)CC3
InChIKey: JQWMJWBECNKMTK-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding to 5-hydroxytryptamine 2A receptor using [125 I]-DOI
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 217.27, ALogP 2.43, HBA 3, HBD 1, PSA 48.39, QED 0.84
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CC[C@H](F)[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: WRTRHLPGEXJKFV-PEHPNXSKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity against human rhinovirus-14 (HRV-14) 3C protease using enzyme assay
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 602.75, ALogP 3.84, HBA 6, HBD 3, PSA 133.91, QED 0.33