lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)NCc4ccccc4)C(=O)O)cc3)cnc2n1
InChIKey: FCPCBRYTQPUXKA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Compound was tested for its inhibitory concentration to inhibit the enzyme Dihydro Folate Reductase (DHFR) from murine L1210 leukemia cells.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 529.56, ALogP 1.48, HBA 10, HBD 6, PSA 211.13, QED 0.16
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1OC1CCCC1
InChIKey: MMEBICMWOCRNJM-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 345.83, ALogP 4.92, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): Nc1nccc(-c2c[nH]c3ccccc23)n1
InChIKey: QNMZWFNNJMGJPU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): Nc1nccc(-c2c[nH]c3cc(Br)c(Br)cc23)n1
InChIKey: BYGIRSJUNICQIC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.03, ALogP 3.73, HBA 3, HBD 2, PSA 67.59, QED 0.69
Compound (SMILES): Ic1cccnc1N1CCNCC1
InChIKey: YEMFQTAXPFSLAE-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 289.12, ALogP 1.1, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CN(C(=O)C(N)Cc2c(C)cc(O)cc2C)[C@H](C(=O)O)C3)cc1
InChIKey: CGEAURAKLLDRQE-AMVUTOCUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacing 125 I-deltorphin II
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 474.56, ALogP 3.59, HBA 5, HBD 3, PSA 113.09, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)c(F)nc(F)c2Cl)cc1OC1CCCC1
InChIKey: UTTRDACLMAMUJY-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.24, ALogP 5.25, HBA 4, HBD 1, PSA 60.45, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Nc2c(F)c(F)nc(F)c2Cl)cc1OC1CCCC1
InChIKey: UNAHUQXNPYRZGJ-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 400.78, ALogP 4.73, HBA 4, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): Brc1cccnc1N1CCNCC1
InChIKey: KYMBSIUPQJYAFF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 242.12, ALogP 1.25, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: LUXWCCSCNDRTSF-BDRWXFPQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 634.64, ALogP 5.2, HBA 5, HBD 4, PSA 107.89, QED 0.14
Compound (SMILES): Nc1cc[n+](Cc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: ORDSGQFOXFENIJ-UHFFFAOYSA-O
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against human thrombin
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 291.37, ALogP 3.18, HBA 2, HBD 1, PSA 39.13, QED 0.73
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCCO
InChIKey: WAMKRSMPERYEBH-OGDZRKEVSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: Inhibition of pig liver squalene epoxidase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.66, ALogP 8.63, HBA 1, HBD 1, PSA 20.23, QED 0.22
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCO
InChIKey: FZBHDJAAQBITEW-KDSGDVRDSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: Inhibition of pig liver squalene epoxidase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.64, ALogP 8.24, HBA 1, HBD 1, PSA 20.23, QED 0.24
Compound (SMILES): NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: IAIWVQXQOWNYOU-FPYGCLRLSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 198.14, ALogP 0.19, HBA 5, HBD 2, PSA 123.76, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2)cc1OC1CCCC1
InChIKey: SGKGAGMPKNULQW-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 311.38, ALogP 4.27, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): N#Cc1cccnc1N1CCNCC1
InChIKey: QSMNQUURWIAXAA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 188.23, ALogP 0.36, HBA 4, HBD 1, PSA 51.95, QED 0.69
Compound (SMILES): FC(F)(F)c1cccnc1N1CCNCC1
InChIKey: FRFKCMNQNNNZNO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 231.22, ALogP 1.51, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): Nc1cccnc1N1CCNCC1
InChIKey: KZZRPCPYROZNOE-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 178.24, ALogP 0.07, HBA 4, HBD 2, PSA 54.18, QED 0.64
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)c1cccc(O)c1
InChIKey: YKSLKGFNNMLLTG-GCXHJFECSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 540.62, ALogP 3.2, HBA 6, HBD 6, PSA 139.12, QED 0.17
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)c1ccccc1
InChIKey: NNEQZZDVJCYMSL-GCXHJFECSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 508.62, ALogP 3.79, HBA 4, HBD 4, PSA 98.66, QED 0.25
Compound (SMILES): COc1ccc(C(=O)Nc2c(F)c(F)nc(F)c2F)cc1OC1CCCC1
InChIKey: XKFPKAOBFHPIQI-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 384.33, ALogP 4.22, HBA 4, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): c1ccc(CCC[C@H]2C3CCC(C3)[C@H]2NC2=NCCO2)cc1
InChIKey: PIAONGWBRPZERV-ZGUYJTEBSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory constant against human Alpha-2A adrenergic receptor expressed in LM(tk-) cells using [3H]rauwolscine
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 298.43, ALogP 3.4, HBA 3, HBD 1, PSA 33.62, QED 0.9
Compound (SMILES): CCC[C@H]1C2CCC(C2)[C@H]1NC1=NCCO1
InChIKey: IPQYPIRIGUBUAF-MMVSWEMESA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory constant against human Alpha-2A adrenergic receptor expressed in LM(tk-) cells using [3H]rauwolscine
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 222.33, ALogP 2.18, HBA 3, HBD 1, PSA 33.62, QED 0.79
Compound (SMILES): c1ccc(CC[C@H]2CCCC[C@@H]2NC2=NCCO2)cc1
InChIKey: MGQIWQQQIZXANT-CVEARBPZSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory constant against human Alpha-2A adrenergic receptor expressed in LM(tk-) cells using [3H]rauwolscine
Measurement: Ki = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 272.39, ALogP 3.15, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): Fc1cccnc1N1CCNCC1
InChIKey: HPYRNHPSWLCJKD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 181.21, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CCCO
InChIKey: NEYOIHGMUHELNR-GDFIKGLMSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: Inhibition of pig liver squalene epoxidase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 318.55, ALogP 6.9, HBA 1, HBD 1, PSA 20.23, QED 0.31
Compound (SMILES): CN1CCN(CCOc2ccc(C[C@H](C[C@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)C(=O)NC3c4ccccc4C[C@H]3O)cc2)CC1
InChIKey: XJMAXQMSDUBZFJ-SGIUYIQBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro enzyme inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 686.89, ALogP 4.13, HBA 8, HBD 4, PSA 123.6, QED 0.2
Compound (SMILES): CC(C)(C)NC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIKey: OWZYQUSRFRFWTO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Compound was tested for its inhibitory concentration to inhibit the enzyme Dihydro Folate Reductase (DHFR) from murine L1210 leukemia cells.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 495.54, ALogP 1.07, HBA 10, HBD 6, PSA 211.13, QED 0.25
Compound (SMILES): CNC(=O)CCCCCc1cccc2cncn12
InChIKey: ARNZODMJIMEWFV-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane A2 synthetase from human platelets.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 245.33, ALogP 2.18, HBA 3, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): NC(=O)CCCCCc1cccc2cncn12
InChIKey: YKRYNPMUETYBIX-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane A2 synthetase from human platelets.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 231.3, ALogP 1.92, HBA 3, HBD 1, PSA 60.39, QED 0.77
Compound (SMILES): O=C(O)/C=C/CCCc1cccc2cncn12
InChIKey: FNCTXALAJPAHEL-FPYGCLRLSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane A2 synthetase from human platelets.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 230.27, ALogP 2.3, HBA 3, HBD 1, PSA 54.6, QED 0.63
Compound (SMILES): O=C(O)CCCCc1cccn2cncc12
InChIKey: NCDWTVJYTYGZHT-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane A2 synthetase from human platelets.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 218.26, ALogP 2.13, HBA 3, HBD 1, PSA 54.6, QED 0.78
Compound (SMILES): Cc1ccccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1C
InChIKey: FCUISHLMKMHSGY-RTNMLALUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 536.67, ALogP 4.41, HBA 4, HBD 4, PSA 98.66, QED 0.23
Compound (SMILES): O=C(O)CCNC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JUUGRNXBMBREMY-RTBURBONSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of enkephalinase activity in synaptic membranes prepared from rat striatum
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 383.44, ALogP 2.77, HBA 3, HBD 3, PSA 103.7, QED 0.55
Compound (SMILES): O=C(N[C@H]1c2cc(O)ccc2CC[C@@H]1c1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: UQCXBSDLQFUVAF-GGXMVOPNSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl-coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 433.55, ALogP 6.11, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): O=C1O[C@@H](CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)CN1c1ccc(F)cc1
InChIKey: JXURZEJSMGRQLL-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor from guinea pig brain using the radioligand [3H]SKF-10047
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 414.43, ALogP 2.86, HBA 6, HBD 1, PSA 71.47, QED 0.83
Compound (SMILES): O=C(O)CCNC(=O)C(Cc1ccc(Oc2ccccc2)cc1)CC(Cc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIKey: YVVRLTRKUBIADG-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 567.64, ALogP 6.35, HBA 5, HBD 3, PSA 122.16, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCSCC2)cc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: ZFGRKMRYECPSSS-RDARKOCRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro enzyme inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 689.92, ALogP 4.93, HBA 8, HBD 4, PSA 120.36, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCCC2)cc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: KDBIGCDEYFYFCH-RDARKOCRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro enzyme inhibitory activity against HIV-1 protease.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 657.85, ALogP 4.98, HBA 7, HBD 4, PSA 120.36, QED 0.19
Compound (SMILES): CN(C)CCOc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)NC2c3ccccc3C[C@H]2O)cc1
InChIKey: QVYOSIVVMRNXJG-BJCGXTHSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro enzyme inhibitory activity against HIV-1 protease.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 631.81, ALogP 4.45, HBA 7, HBD 4, PSA 120.36, QED 0.21
Compound (SMILES): COc1ccc(C(=O)Nc2ccccn2)cc1OC1CCCC1
InChIKey: VUUQDUOSMQTMAR-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 312.37, ALogP 3.66, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): NC(=O)[C@@H](CCc1ccccc1)NC(=O)C1C=CC2(CCNCC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21
InChIKey: HERXWAGCWWUDMS-ZMFCMNQTSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: In vitro effective concentration towards human motilin receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.61, ALogP 0.38, HBA 10, HBD 3, PSA 151.61, QED 0.34
Compound (SMILES): O=C(O)CCn1c2c(c3ccccc31)CC(NS(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: LDXDSHIEDAPSSA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 416.47, ALogP 3.09, HBA 4, HBD 2, PSA 88.4, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2c(C)cccc2Cl)cc1OC1CCCC1
InChIKey: JWCOFKQKXWVJRT-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 359.85, ALogP 5.23, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2SC)cc1OC1CCCC1
InChIKey: CXGIXRSPVVJIAD-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 357.48, ALogP 4.99, HBA 4, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): COc1cc(-c2ncn(C)c2-c2ccc3ccn(C)c3c2)cc(OC)c1OC
InChIKey: FHCFQELIQBCWKH-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Concentration needed to inhibit tubulin polymerization by 50%
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.44, ALogP 4.27, HBA 6, HBD 0, PSA 50.44, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2cnccn2)cc1OC1CCCC1
InChIKey: OEYBYYSGAFSOPX-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 313.36, ALogP 3.06, HBA 5, HBD 1, PSA 73.34, QED 0.92
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCCN2CCOCC2)cc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCOCC2)cc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: WGHYNTCTLVBFHI-KEQSDFNYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro enzyme inhibitory activity against HIV-1 protease.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 803.01, ALogP 3.93, HBA 11, HBD 4, PSA 151.29, QED 0.15
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccccc1
InChIKey: OKRHYXZXYNXSAO-YHBQERECSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human lck kinase.
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 540.67, ALogP 4.07, HBA 9, HBD 2, PSA 114.43, QED 0.38
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)Nc2ccc(O)c(O)c2)C(=O)O)cc1
InChIKey: DQPPYLOQOLLPQM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Compound was tested for its inhibitory concentration to inhibit the enzyme Dihydro Folate Reductase ( DHFR ) from murine L1210 leukemia cells.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 561.56, ALogP 1.23, HBA 12, HBD 7, PSA 242.8, QED 0.11
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)Nc4ccc(O)c(O)c4)C(=O)O)cc3)cnc2n1
InChIKey: ISFGNOQUBWNCOB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Compound was tested for its inhibitory concentration to inhibit the enzyme Dihydro Folate Reductase ( DHFR ) from murine L1210 leukemia cells.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 547.53, ALogP 1.21, HBA 12, HBD 8, PSA 251.59, QED 0.1
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)Nc4ccc5c(c4)OCO5)C(=O)O)cc3)cnc2n1
InChIKey: HVZXLOSEEOVRQC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Compound was tested for its inhibitory concentration to inhibit the enzyme Dihydro Folate Reductase (DHFR) from murine L1210 leukemia cells.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 559.54, ALogP 1.53, HBA 12, HBD 6, PSA 229.59, QED 0.16
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)NCc4c(Cl)cccc4Cl)C(=O)O)cc3)cnc2n1
InChIKey: JQNLJIVHYFVUEO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Compound was tested for its inhibitory concentration to inhibit the enzyme Dihydro Folate Reductase (DHFR) from murine L1210 leukemia cells.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 598.45, ALogP 2.78, HBA 10, HBD 6, PSA 211.13, QED 0.15
Compound (SMILES): COc1ccc(N2C[C@@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)OC2=O)cc1
InChIKey: WCDUODNINIBKMY-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor from guinea pig brain using the radioligand [3H]SKF-10047
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 416.9, ALogP 3.66, HBA 5, HBD 1, PSA 62.24, QED 0.81
Compound (SMILES): COc1ccc(N2C[C@@H](CN3CCC(O)(c4ccc(F)cc4)CC3)OC2=O)cc1
InChIKey: YIXJGGSXZKBCGM-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor from guinea pig brain using the radioligand [3H]SKF-10047
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 400.45, ALogP 3.14, HBA 5, HBD 1, PSA 62.24, QED 0.84
Compound (SMILES): Cc1ccc(O)cc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)ccc1C
InChIKey: RTTXOKNURJNODV-RTNMLALUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 568.67, ALogP 3.82, HBA 6, HBD 6, PSA 139.12, QED 0.16
Compound (SMILES): COc1ccc2c(c1)CN(C(=O)C(N)Cc1c(C)cc(O)cc1C)[C@H](C(=O)O)C2
InChIKey: GXOHMQXINVOICA-ANYOKISRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacing 125 I-deltorphin II
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 398.46, ALogP 1.93, HBA 5, HBD 3, PSA 113.09, QED 0.71
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)O
InChIKey: OANJLBHWZOEOBW-GGYWPGCISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacing 125 I-deltorphin II
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 384.43, ALogP 1.62, HBA 5, HBD 4, PSA 124.09, QED 0.64
Compound (SMILES): C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCCC(=O)O)C(=O)O
InChIKey: IWURQOHGXLKXDJ-UTKZUKDTSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 411.5, ALogP 4.14, HBA 3, HBD 3, PSA 103.7, QED 0.46
Compound (SMILES): CCCCCCCCCN1C(=O)C=CC1=O
InChIKey: UNJAMUMWPRRGHF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 223.32, ALogP 2.66, HBA 2, HBD 0, PSA 37.38, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2cnccc2Cl)cc1OC1CCCC1
InChIKey: MTVARZDXOUNMEB-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 346.81, ALogP 4.32, HBA 4, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): O=C(O)c1cc(=O)c2ccc(OCc3ccc4ccccc4n3)cc2o1
InChIKey: OEWOGUZQPCEFMV-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against LTD4 receptor in guinea pig lung membranes.
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 347.33, ALogP 3.62, HBA 5, HBD 1, PSA 89.63, QED 0.61
Compound (SMILES): COc1ccc(C(=O)Nc2ccncc2)cc1OC1CCCC1
InChIKey: KZECSXLYPDMZRY-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 312.37, ALogP 3.66, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): Cc1ccn2c(CC#N)c(C)nc2c1OCc1ccccc1
InChIKey: PXCBXNJKWMCRNB-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: Inhibition of purified H+/K+ ATPase at pH 7.4 as released inorganic phosphate from ATP using hog stomach gastric membrane vesicles
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 291.35, ALogP 3.6, HBA 4, HBD 0, PSA 50.32, QED 0.74
Compound (SMILES): COc1ccc(C(=O)Nc2ncccn2)cc1OC1CCCC1
InChIKey: FSLOWNUCIVKMRW-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 313.36, ALogP 3.06, HBA 5, HBD 1, PSA 73.34, QED 0.92
Compound (SMILES): COc1ccc(C(=O)Nc2cccnc2)cc1OC1CCCC1
InChIKey: LBTDIDFOXMCYQG-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 312.37, ALogP 3.66, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1C=CC2(CCNCC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21
InChIKey: SWLUFMTUHVXVFW-VQCQRNETSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: In vitro effective concentration towards human motilin receptor
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 546.58, ALogP -0.01, HBA 10, HBD 3, PSA 151.61, QED 0.35
Compound (SMILES): CCCN(C=O)C1CCCC1
InChIKey: QZOXUNZOGUCKHW-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Inhibition of human alcohol dehydrogenase alpha activity
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 155.24, ALogP 1.8, HBA 1, HBD 0, PSA 20.31, QED 0.57
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1C[C@H]1C[C@@H]1CN1CCN(c2ncccn2)CC1
InChIKey: KNTNKMFODKUWSB-HZPDHXFCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Compound was tested for binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 413.5, ALogP 1.08, HBA 7, HBD 0, PSA 86.71, QED 0.72
Compound (SMILES): C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCC(=O)O)C(=O)O
InChIKey: XYPZEWFZPBNHRJ-UZLBHIALSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 397.47, ALogP 3.75, HBA 3, HBD 3, PSA 103.7, QED 0.54
Compound (SMILES): CO[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O)C(=O)O
InChIKey: HWUUDUPOJSYHQD-RTBURBONSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.44, ALogP 2.59, HBA 4, HBD 3, PSA 112.93, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Nc2nccs2)cc1OC1CCCC1
InChIKey: IWGZFLSEQLOPPN-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 318.4, ALogP 3.73, HBA 5, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): O=C(O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@@H](Oc1ccccc1)C(=O)O
InChIKey: SSMMNRIZEJXIPT-ISKFKSNPSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 4.03, HBA 4, HBD 3, PSA 112.93, QED 0.38
Compound (SMILES): COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OC(C)(C)O5)CC3)OC2=O)cc1
InChIKey: WPQAJPSEELZYJU-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor from guinea pig brain using the radioligand [3H]SKF-10047
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 454.52, ALogP 3.51, HBA 7, HBD 1, PSA 80.7, QED 0.74
Compound (SMILES): COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1
InChIKey: NINYZUDVKTUKIA-IBGZPJMESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor from guinea pig brain using the radioligand [3H]SKF-10047
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 426.47, ALogP 2.73, HBA 7, HBD 1, PSA 80.7, QED 0.79
Compound (SMILES): CCCCCCCCCCCCCCCCCCCC(=O)N1CSC[C@H]1C(=O)N1CCCC1
InChIKey: DPDIPRJVSXNDDY-SANMLTNESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity against rat brain Prolyl endopeptidase (PEP)
Measurement: IC50 = 1157 nM (pChEMBL 5.940000057220459)
Descriptors: MW 480.8, ALogP 7.55, HBA 3, HBD 0, PSA 40.62, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)N1CSC[C@H]1C(=O)N1CCCC1
InChIKey: POCJYRBWXUPSAF-DEOSSOPVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity against rat brain Prolyl endopeptidase (PEP)
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 452.75, ALogP 6.77, HBA 3, HBD 0, PSA 40.62, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N1CSC[C@H]1C(=O)N1CCCC1
InChIKey: NRUGKMDIVRUMMT-QFIPXVFZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity against rat brain Prolyl endopeptidase (PEP)
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 424.7, ALogP 5.99, HBA 3, HBD 0, PSA 40.62, QED 0.3
Compound (SMILES): CC(CCCN1C(=O)CC2(CCCC2)CC1=O)N1CCN(c2ncc(F)cn2)CC1
InChIKey: QTYUMFOXZMRCLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in human CYP3A4 assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 417.53, ALogP 2.62, HBA 6, HBD 0, PSA 69.64, QED 0.66
Compound (SMILES): CCCCc1nc2ccc([C@]3(C)C[C@H]4CCCN4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1.[Na+]
InChIKey: RFJXQODSDCJPHM-WFCMEMOQSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Homo sapiens
UniProt: P01019
Assay: Inhibition of angiotensin II (unknown origin)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 561.69, ALogP 5.65, HBA 8, HBD 1, PSA 101.82, QED 0.26
Compound (SMILES): CC(C)CNC=O
InChIKey: XCTTVNSXEHWZBI-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Inhibition of human alcohol dehydrogenase alpha activity
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 101.15, ALogP 0.39, HBA 1, HBD 1, PSA 29.1, QED 0.51
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCC[C@H]2C(=O)NCc2ccccc2)cc1
InChIKey: YIJRRZFKFRHLOW-RTBURBONSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for the inhibition of thrombin
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 378.48, ALogP 2.32, HBA 3, HBD 4, PSA 108.07, QED 0.44
Compound (SMILES): COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc(OC)c(OC)c4)CC3)OC2=O)cc1
InChIKey: RMAMFNDFIRVQBE-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor from guinea pig brain using the radioligand [3H]SKF-10047
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 442.51, ALogP 3.02, HBA 7, HBD 1, PSA 80.7, QED 0.71
Compound (SMILES): COc1ccc(N2C[C@@H](CN3CCC(O)(c4ccc(OC)cc4)CC3)OC2=O)cc1
InChIKey: ZKEWZMRKTNFBNN-OAQYLSRUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor from guinea pig brain using the radioligand [3H]SKF-10047
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.49, ALogP 3.01, HBA 6, HBD 1, PSA 71.47, QED 0.79
Compound (SMILES): O=CN(C1CCCC1)C1CCCC1
InChIKey: POFVZZUUHSLXHI-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Inhibition of human alcohol dehydrogenase alpha activity
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 181.28, ALogP 2.33, HBA 1, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): O=CN(C1CCCC1)C1CCC1
InChIKey: DWGVYBRKKSJLNS-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Inhibition of human alcohol dehydrogenase alpha activity
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 167.25, ALogP 1.94, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): C=C(C)[C@@]12OC3(c4ccccc4)O[C@@H]1[C@@H]1C4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1
InChIKey: OTTFLYUONKAFGT-BSQNJQRESA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [3H]PDBu from protein kinase C delta C1b domain (Wild type)
Measurement: Ki = 2.71 nM (pChEMBL 8.569999694824219)
Descriptors: MW 628.67, ALogP 2.57, HBA 10, HBD 3, PSA 144.28, QED 0.19
Compound (SMILES): NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)C1CCC2(CCNCC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21
InChIKey: PFKVNFAOBMPXFV-XPZBDPFPSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: In vitro effective concentration towards human motilin receptor
Measurement: EC50 = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 723.83, ALogP 1.72, HBA 11, HBD 4, PSA 180.71, QED 0.16
Compound (SMILES): COc1ccc(N2CCN(CCCCN3C(=O)CC4(CCCC4)CC3=O)CC2)cc1
InChIKey: JRPXLQIRTYPMNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in human CYP3A4 assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 413.56, ALogP 3.31, HBA 5, HBD 0, PSA 53.09, QED 0.51
Compound (SMILES): C[C@@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O
InChIKey: DOBNVUFHFMVMDB-KXBFYZLASA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 383.44, ALogP 3.36, HBA 3, HBD 3, PSA 103.7, QED 0.58
Compound (SMILES): CCCCCCCC(=O)N1CSC[C@H]1C(=O)N1CCCC1
InChIKey: RDKPVMKQPKWFLZ-AWEZNQCLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity against rat brain Prolyl endopeptidase (PEP)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 312.48, ALogP 2.87, HBA 3, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): CC(C)(C)c1onc(OCP(=O)(O)O)c1CC(N)C(=O)O
InChIKey: AGSOOCUNMTYPSE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 322.25, ALogP 0.44, HBA 6, HBD 4, PSA 156.11, QED 0.55
Compound (SMILES): CC(C)c1ccc2c(CCC/C=N\NC(=O)Nc3ccccc3)cc(C(=O)[O-])c-2cc1.[Na+]
InChIKey: JHLRITCPWGUIOT-JCYJKQRTSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Tested for antagonistic activity on isolated rat thoracic aorta (thromboxane A2 receptor) precontracted by U-46619 (3 x 10 e-8 M)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.51, ALogP 5.74, HBA 3, HBD 3, PSA 90.79, QED 0.25
Compound (SMILES): CC(C)c1ccc2c(CNC(=O)CNC(=O)c3ccc(Cl)cc3)cc(C(=O)O)c-2cc1
InChIKey: ZAPATUKSEPZOKP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Tested for antagonistic activity on isolated rat thoracic aorta (thromboxane A2 receptor) precontracted by U-46619 (3 x 10 e-8 M)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.91, ALogP 4.31, HBA 3, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): CC(C)c1ccc2c(CNC(=O)CNS(=O)(=O)c3ccccc3)cc(C(=O)O)c-2cc1
InChIKey: KYCGILYIUBZEPU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Tested for antagonistic activity on isolated rat thoracic aorta (thromboxane A2 receptor) precontracted by U-46619 (3 x 10 e-8 M)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.52, ALogP 3.21, HBA 4, HBD 3, PSA 112.57, QED 0.5
Compound (SMILES): CC(C)c1ccc2c(CNC(=O)CNS(=O)(=O)c3ccc(Cl)cc3)cc(C(=O)O)c-2cc1
InChIKey: MTPCERKXCLHZCU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Tested for antagonistic activity on isolated rat thoracic aorta (thromboxane A2 receptor) precontracted by U-46619 (3 x 10 e-8 M)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.97, ALogP 3.86, HBA 4, HBD 3, PSA 112.57, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCCN2CCOCC2)cc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: NBGSECDAEROIQJ-RDARKOCRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro enzyme inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 673.85, ALogP 4.22, HBA 8, HBD 4, PSA 129.59, QED 0.2
Compound (SMILES): CCN(C(=O)C1=CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)c1ccccc1
InChIKey: KKIJXZYEIUZUKF-LJQANCHMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for the inhibition of thrombin
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 390.49, ALogP 2.98, HBA 3, HBD 3, PSA 99.28, QED 0.5
Compound (SMILES): O=C1O[C@@H](CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)CN1c1ccc(O)cc1
InChIKey: OXMRLUJPNYHEIZ-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor from guinea pig brain using the radioligand [3H]SKF-10047
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 412.44, ALogP 2.43, HBA 7, HBD 2, PSA 91.7, QED 0.8
Compound (SMILES): O=C(NCCCOP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)Oc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21
InChIKey: LPRNPGAWQUEBIP-XUQDPSNBSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14573
Assay: Dissociation constant of compound was measured in IP3-binding domain(IBD) of human Inositol 1,4,5-trisphosphate receptor at pH 7.4
Measurement: Kd = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 835.49, ALogP 0.99, HBA 16, HBD 10, PSA 344.06, QED 0.07
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: HDRSLHFTJYMQIL-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity against rat brain Prolyl endopeptidase (PEP)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 314.43, ALogP 2.62, HBA 2, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): O=C(O)CCNC(=O)C(Cc1ccc(-n2cccc2)cc1)CC(Cc1ccc(-n2cccc2)cc1)C(=O)O
InChIKey: LDMCLALOPJKZMK-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 513.59, ALogP 4.35, HBA 5, HBD 3, PSA 113.56, QED 0.25
Compound (SMILES): COc1ccc(C(=O)Nc2c(F)cccc2F)cc1OC1CCCC1
InChIKey: XQZMYDIWLZMXHX-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 347.36, ALogP 4.55, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): CCCOc1cc(C(=O)Nc2c(F)cccc2F)ccc1OC
InChIKey: PJMYTNYLKRJQSQ-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.32, ALogP 4.01, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2Cl)cc1OC
InChIKey: IWUMYYACIJWYBI-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 291.73, ALogP 3.61, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): COc1ccc(C(=O)Nc2c(F)cccc2F)cc1
InChIKey: NDUMEFRGYXBRDG-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 263.24, ALogP 3.23, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C#N)cc1OC1CCCC1
InChIKey: XNDAPYQQDHXWER-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.39, ALogP 4.14, HBA 4, HBD 1, PSA 71.35, QED 0.89
Compound (SMILES): CCCCOc1cc(C(=O)Nc2c(Br)cncc2Br)ccc1OC
InChIKey: BXVPBVNVDVADOP-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 458.15, ALogP 5.05, HBA 4, HBD 1, PSA 60.45, QED 0.59
Compound (SMILES): CCCCc1nc2ccc([C@@H]3C[C@@]4(C)CCCCN4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XGHXMXBQAKAEJT-BFGHFXMOSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 575.72, ALogP 6.26, HBA 8, HBD 1, PSA 101.82, QED 0.23
Compound (SMILES): O=C(O)CCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)CC(Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: DWDVHKYYBWXMSS-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 535.64, ALogP 6.1, HBA 3, HBD 3, PSA 103.7, QED 0.19
Compound (SMILES): CCN(C(=O)C1=CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C1CCCCC1
InChIKey: TZKFVMMBROSMHD-LJQANCHMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for the inhibition of thrombin
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 396.54, ALogP 3.1, HBA 3, HBD 3, PSA 99.28, QED 0.49
Compound (SMILES): O=C1O[C@@H](CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)CN1c1ccc(OC(F)(F)F)cc1
InChIKey: WLSKUOPIXBSZLD-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor from guinea pig brain using the radioligand [3H]SKF-10047
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 480.44, ALogP 3.62, HBA 7, HBD 1, PSA 80.7, QED 0.7
Compound (SMILES): O=C1O[C@@H](CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)CN1c1ccc(OCC2CC2)cc1
InChIKey: CQXUMMHWSSOPOB-QFIPXVFZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor from guinea pig brain using the radioligand [3H]SKF-10047
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 466.53, ALogP 3.51, HBA 7, HBD 1, PSA 80.7, QED 0.67
Compound (SMILES): CCOc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1
InChIKey: APSYNTMUNMRDPK-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor from guinea pig brain using the radioligand [3H]SKF-10047
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 440.5, ALogP 3.12, HBA 7, HBD 1, PSA 80.7, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCCN2CCOCC2)cc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: LFHRZDUCVKDMRO-SGIUYIQBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro enzyme inhibitory activity against HIV-1 protease.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 687.88, ALogP 4.61, HBA 8, HBD 4, PSA 129.59, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCCCC2)cc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: GETGSYUVNAQKQG-SGIUYIQBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro enzyme inhibitory activity against HIV-1 protease.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 671.88, ALogP 5.37, HBA 7, HBD 4, PSA 120.36, QED 0.18
Compound (SMILES): CCN(C=O)C1CCCCC1
InChIKey: BNTVUXYRPWLPFG-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Inhibition of human alcohol dehydrogenase alpha activity
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 155.24, ALogP 1.8, HBA 1, HBD 0, PSA 20.31, QED 0.57
Compound (SMILES): CN(C=O)C1CCCCC1
InChIKey: AWIIFLDEDWAYGJ-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Inhibition of human alcohol dehydrogenase alpha activity
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 141.21, ALogP 1.41, HBA 1, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(Nc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: ZTIRNZHAFJWDRP-RQNOJGIXSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human lck kinase.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 482.64, ALogP 4.55, HBA 8, HBD 2, PSA 88.13, QED 0.43
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(NCc5cc6ccccc6[nH]5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: DTAHSAPUHXWXSX-DIVCQZSQSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human lck kinase.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 535.7, ALogP 4.9, HBA 8, HBD 3, PSA 103.92, QED 0.28
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NS(=O)(=O)Nc1ccccc1
InChIKey: QFTYUTZSERAYJG-YHBQERECSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human lck kinase.
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 591.74, ALogP 3.58, HBA 10, HBD 3, PSA 143.53, QED 0.28