lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C(Cc1ccc2c(c1)oc1ccccc12)NCP(=O)(O)O
InChIKey: CRUVAUSVWLATAE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.28, ALogP 2.31, HBA 4, HBD 4, PSA 120, QED 0.5
Compound (SMILES): CCCS[C@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CJJASUCBPBCZIK-LOLMJFKOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor by displacement of [125I]BH-CCK-8 from rat pancreatic acini
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 678.81, ALogP 1.5, HBA 7, HBD 6, PSA 203.79, QED 0.13
Compound (SMILES): CS[C@@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ILPFXXPKWUDSBN-SVNGMSFNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor by displacement of [125I]BH-CCK-8 from rat pancreatic acini
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.76, ALogP 0.72, HBA 7, HBD 6, PSA 203.79, QED 0.15
Compound (SMILES): Cc1ccc(-c2nc(N)c(CN)c(-c3ccc(Cl)cc3Cl)n2)cc1
InChIKey: DPSNDOHOHUPLJA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 359.26, ALogP 4.47, HBA 4, HBD 2, PSA 77.82, QED 0.72
Compound (SMILES): N#CC(c1ccccc1)C(N)Sc1ccccc1N
InChIKey: PGYGUZVDSJJBOU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 269.37, ALogP 2.95, HBA 4, HBD 2, PSA 75.83, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC(CN1CCCC1)C(O)c1ccc(O)cc1
InChIKey: CLNWNLAQIZVCHW-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibitory concentration against glucosylceramide synthase in MDCK cell line
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 474.73, ALogP 6.49, HBA 4, HBD 3, PSA 72.8, QED 0.2
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(O)c2cccs2)c1
InChIKey: KVBKSLWDDPQZCU-HMMYKYKNSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 379.51, ALogP 4.36, HBA 6, HBD 3, PSA 96.06, QED 0.35
Compound (SMILES): CCCS[C@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CJJASUCBPBCZIK-KGEMVMTLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Compound was tested for binding affinity towards Cholecystokinin type A receptor by measuring its ability to displace [125I]BH-CCK-8 from rat pancreatic acini
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 678.81, ALogP 1.5, HBA 7, HBD 6, PSA 203.79, QED 0.13
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(Oc2ccccc2)c1
InChIKey: OJGCVEPSOPWGAA-DYTRJAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 359.45, ALogP 5, HBA 5, HBD 2, PSA 85.06, QED 0.38
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(Cc2ccccc2)c1
InChIKey: XPABJZVCNQYHFZ-ZBJSNUHESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 357.48, ALogP 4.8, HBA 4, HBD 2, PSA 75.83, QED 0.39
Compound (SMILES): NCc1c(N)nc(-c2ccccc2)nc1-c1ccccc1
InChIKey: DJTMODWGQGJJLB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 276.34, ALogP 2.85, HBA 4, HBD 2, PSA 77.82, QED 0.77
Compound (SMILES): O=C(O)C[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1
InChIKey: IAMUMIBDQILHMZ-OAQYLSRUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity for alphaV-beta3 vitronectin receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 390.48, ALogP 4.76, HBA 4, HBD 2, PSA 71.45, QED 0.46
Compound (SMILES): CCC(=O)NCCc1cccc2ccc(OC)cc12
InChIKey: AGFPIMUSQHDOJP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 257.33, ALogP 2.92, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1ccc(Oc2ccccc2)cc1
InChIKey: DMKGRNLTLCBKNK-DYTRJAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 359.45, ALogP 5, HBA 5, HBD 2, PSA 85.06, QED 0.38
Compound (SMILES): O=C(O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc21
InChIKey: HODBWQCCKYDYPY-NRFANRHFSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Binding affinity for alphaV-beta5 vitronectin receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 402.49, ALogP 4.67, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): Cc1cccc(-c2nc(N)c(CN)c(-c3ccc(Cl)cc3Cl)n2)c1
InChIKey: BEVMVMIJAOGGEI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 359.26, ALogP 4.47, HBA 4, HBD 2, PSA 77.82, QED 0.72
Compound (SMILES): NCc1c(N)nc(-c2ccccc2)nc1-c1ccc(C(F)(F)F)cc1
InChIKey: IYYOOHZJFUHCFY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.34, ALogP 3.87, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): NCc1c(N)nc(-c2ccccc2)nc1-c1ccc(Cl)cc1Cl
InChIKey: CTFXGZSHNLIYDI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 345.23, ALogP 4.16, HBA 4, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3ccc(C(F)(F)F)cc23)cc1
InChIKey: BYFPJSOGSJVRJE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 531.51, ALogP 4.78, HBA 6, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): N#C/C(=C(/N)Sc1ccc(N)cc1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: AJPFIRKVSSFSSY-LSDHQDQOSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 371.46, ALogP 4.44, HBA 5, HBD 2, PSA 92.9, QED 0.3
Compound (SMILES): O=C(O)C[C@H](Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1
InChIKey: IAMUMIBDQILHMZ-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity for alphaV-beta3 vitronectin receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 390.48, ALogP 4.76, HBA 4, HBD 2, PSA 71.45, QED 0.46
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1O)c1cccc(C(O)c2ccc(C#N)cc2)c1
InChIKey: WGJZTXMGXRLQBF-FCDQGJHFSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 399.48, ALogP 4.29, HBA 6, HBD 3, PSA 114.06, QED 0.44
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1)c1cccc(C(O)c2ccc(C#N)cc2)c1
InChIKey: ZFTOQQHBWXKGFP-XTQSDGFTSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 383.48, ALogP 4.58, HBA 5, HBD 2, PSA 93.83, QED 0.5
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NC(=O)c1ccncc1
InChIKey: JEYJUDAJGQPQGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2.
Measurement: IC50 = 5.08 nM (pChEMBL 8.289999961853027)
Descriptors: MW 574.74, ALogP 7.48, HBA 7, HBD 3, PSA 108.75, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(-c4ccccc4)cccc23)cc1
InChIKey: JRKVJTDYMGJJAK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 540.6, ALogP 4.82, HBA 7, HBD 2, PSA 121.72, QED 0.21
Compound (SMILES): C[C@H](c1ccc(-c2ccccc2)cc1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CKIOTOMZKGPZHH-UFKXBGGNSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase (NEP) isolated from rabbit kidney
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 472.61, ALogP 5.3, HBA 3, HBD 4, PSA 82.19, QED 0.25
Compound (SMILES): NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O
InChIKey: JUSJAMVIHIPILI-HNNXBMFYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 334.31, ALogP 1.47, HBA 3, HBD 4, PSA 112.65, QED 0.57
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)NCP(=O)(O)O
InChIKey: XOZMVGJVSFVJGA-VIFPVBQESA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 259.2, ALogP 0.41, HBA 3, HBD 4, PSA 106.86, QED 0.55
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CCN=C2Cc1ccccc1
InChIKey: FAKBKTUOYGNBQM-UHFFFAOYSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibitory concentration against NADH oxidase
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 357.45, ALogP 4.86, HBA 3, HBD 0, PSA 30.82, QED 0.63
Compound (SMILES): C=C[C@@]1(C)CC[C@](C)(C(C)C)c2cc3c4c(c[nH]c4c21)C[C@@H](CO)NC(=O)[C@H](C(C)C)N3C
InChIKey: PEYTUVXFLCCGCC-YGHSORLUSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of [3H]- PDBu binding to peptide C, rat brain PKC gamma
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.66, ALogP 4.81, HBA 3, HBD 3, PSA 68.36, QED 0.58
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc3c(cc2N1C)C(C)(C)CCC3
InChIKey: JASZPZPNYHJPQY-LPHOPBHVSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from recombinant Protein kinase C delta
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 344.5, ALogP 2.79, HBA 3, HBD 2, PSA 52.57, QED 0.87
Compound (SMILES): NC(=O)C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Cl-]
InChIKey: KRTUYPONIVOPEV-HRNDJLQDSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Gallus gallus
UniProt: Q90YJ9
Assay: Compound was tested in vitro for inhibitory activity against chick optic lobe choline acetyltransferase (ChAT)
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 289.36, ALogP 2.78, HBA 1, HBD 1, PSA 46.97, QED 0.74
Compound (SMILES): COc1ccc(C2CCC(OCCCCCc3cccnc3)O2)cc1OC
InChIKey: MFTIEUGKMLRBCW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 371.48, ALogP 4.71, HBA 5, HBD 0, PSA 49.81, QED 0.57
Compound (SMILES): Cc1ccc(C2CCN(CCC3NC(=O)c4ccccc43)CC2)cc1C
InChIKey: OBHCEADEAPCRBN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 1209 nM (pChEMBL 5.920000076293945)
Descriptors: MW 348.49, ALogP 4.36, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(Br)cccc23)cc1
InChIKey: GKDAXRUOVHMLSA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 543.4, ALogP 3.92, HBA 7, HBD 2, PSA 121.72, QED 0.27
Compound (SMILES): Cc1ccc(C(C)(C)C)c(SC2=C(O)O[C@](CCc3ccccc3)(c3ccccc3)CC2=O)c1
InChIKey: HFKHNDQUYWWANB-PMERELPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity to HIV protease was determined at pH 4.7
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 472.65, ALogP 7.63, HBA 4, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3c(Br)cccc23)cc1
InChIKey: ULIBGNMOWDICPU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 466.31, ALogP 2.95, HBA 6, HBD 2, PSA 108.83, QED 0.44
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(O)C2CCCCC2)c1
InChIKey: YTXAQKDYZUHRDA-RELWKKBWSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 379.53, ALogP 4.83, HBA 5, HBD 3, PSA 96.06, QED 0.39
Compound (SMILES): Cc1ccc(C(O)c2cccc(/C(C#N)=C(\N)Sc3ccc(N)cc3)c2)cc1
InChIKey: DZDRPDSXPVCYDL-XTQSDGFTSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 387.51, ALogP 4.6, HBA 5, HBD 3, PSA 96.06, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(I)cccc23)cc1
InChIKey: ZYBCZOFEUHHWME-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 590.4, ALogP 3.76, HBA 7, HBD 2, PSA 121.72, QED 0.19
Compound (SMILES): CC(C)OC(=O)Nc1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: QZWHWHNCPFEXLL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.36, ALogP 3.64, HBA 5, HBD 2, PSA 79.9, QED 0.77
Compound (SMILES): Fc1ccc(CCCCN2C3CCCC2c2c([nH]c4ccc(F)cc24)C3)cc1
InChIKey: HFQNYAGAZJZTFL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 1965 nM (pChEMBL 5.710000038146973)
Descriptors: MW 380.48, ALogP 5.92, HBA 1, HBD 1, PSA 19.03, QED 0.54
Compound (SMILES): Brc1ccc([C@@H]2CC[C@@H](OCCCc3cccnc3)O2)cc1
InChIKey: ANJFORKOAZCMIU-ROUUACIJSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.27, ALogP 4.67, HBA 3, HBD 0, PSA 31.35, QED 0.7
Compound (SMILES): Brc1ccc([C@H]2CC[C@@H](OCCCc3cccnc3)O2)cc1
InChIKey: ANJFORKOAZCMIU-MSOLQXFVSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 362.27, ALogP 4.67, HBA 3, HBD 0, PSA 31.35, QED 0.7
Compound (SMILES): Clc1ccc([C@@H]2CC[C@@H](OCCCc3cccnc3)O2)cc1
InChIKey: ZCLSYVLIMBRYAJ-ROUUACIJSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.82, ALogP 4.56, HBA 3, HBD 0, PSA 31.35, QED 0.73
Compound (SMILES): Clc1ccc([C@H]2CC[C@@H](OCCCc3cccnc3)O2)cc1
InChIKey: ZCLSYVLIMBRYAJ-MSOLQXFVSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.82, ALogP 4.56, HBA 3, HBD 0, PSA 31.35, QED 0.73
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc3c(cc2N1C)C(C)(C)CCC3(C)C
InChIKey: TXTPQHMKEMQYBG-JXFKEZNVSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from recombinant Protein kinase C delta
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 372.55, ALogP 3.53, HBA 3, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): COc1ccc(C2CCC(OCC#Cc3cccnc3)O2)cc1OC
InChIKey: TVUDALZLWZZSGD-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 339.39, ALogP 3.34, HBA 5, HBD 0, PSA 49.81, QED 0.78
Compound (SMILES): NCC1OC(OC2C(N)CC(N)(CO)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O
InChIKey: PJPVGMCBOQXIDS-UHFFFAOYSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70470
Assay: in vitro inhibitory activity against Lysosomal phospholipase A1 consisting of negatively charged liposomes and lysosomal extracts. p<0.05
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 513.55, ALogP -7.96, HBA 16, HBD 12, PSA 308.63, QED 0.15
Compound (SMILES): Cc1ccc(C(O)c2cccc(/C(C#N)=C(\N)Sc3ccccc3N)c2)cc1
InChIKey: UWKDGDBQBHKQPC-FCDQGJHFSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 387.51, ALogP 4.6, HBA 5, HBD 3, PSA 96.06, QED 0.34
Compound (SMILES): Cc1ccc(-c2nc(-c3ccccc3)nc(N)c2CN)cc1
InChIKey: LSFGXKYZSHSQMC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 290.37, ALogP 3.16, HBA 4, HBD 2, PSA 77.82, QED 0.78
Compound (SMILES): NCc1c(N)nc(-c2ccccc2)nc1-c1cccc(Cl)c1
InChIKey: ZHFLMPAGTIHGTL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 310.79, ALogP 3.5, HBA 4, HBD 2, PSA 77.82, QED 0.78
Compound (SMILES): COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1
InChIKey: HDDSHPAODJUKPD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.36, ALogP 3.89, HBA 4, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): COc1ccccc1-c1nc(-c2ccccc2)nc(N)c1CN
InChIKey: WATHNSGVYPMULE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 306.37, ALogP 2.86, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): O=C(CCCN1C2CCC1c1c(n(-c3ccccc3)c3ccccc13)C2)c1ccc(F)cc1
InChIKey: BCQDBLPDCMUXPD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 438.55, ALogP 6.49, HBA 3, HBD 0, PSA 25.24, QED 0.32
Compound (SMILES): Cc1ccc(N2CCN(CCC3NC(=O)c4ccccc43)CC2)cc1
InChIKey: FOEFMWUQXMNIHK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 335.45, ALogP 2.99, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)nc(N)c2CN)cc1
InChIKey: XMHIAHPJCUPHGD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 306.37, ALogP 2.86, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1
InChIKey: HKBQMUGJGVGZIB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 474.59, ALogP 0.82, HBA 6, HBD 4, PSA 150.38, QED 0.33
Compound (SMILES): O=C(CCCN1C2CCC1c1c([nH]c3ccccc13)C2)c1cccs1
InChIKey: GZLRSKHJKSOBOU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 350.49, ALogP 4.95, HBA 3, HBD 1, PSA 36.1, QED 0.66
Compound (SMILES): COc1cc([C@@H]2CC[C@@H](OCCCc3cccnc3)O2)cc(OC)c1OC
InChIKey: YHPMSNPULLVNAA-PXNSSMCTSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 373.45, ALogP 3.93, HBA 6, HBD 0, PSA 59.04, QED 0.62
Compound (SMILES): O=C(O)/C=C/[C@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O
InChIKey: LIKFOMLGGHHXAH-SXSDINLZSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 361.33, ALogP 2.63, HBA 3, HBD 4, PSA 106.86, QED 0.43
Compound (SMILES): COc1cc([C@H]2CC[C@@H](OCCCc3cccnc3)O2)cc(OC)c1OC
InChIKey: YHPMSNPULLVNAA-XLIONFOSSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 373.45, ALogP 3.93, HBA 6, HBD 0, PSA 59.04, QED 0.62
Compound (SMILES): O=C(O)C[C@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)c1ccccc1
InChIKey: DTLIDYQJLOBQPK-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity for alphaV-beta3 vitronectin receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 416.52, ALogP 4.86, HBA 4, HBD 2, PSA 71.45, QED 0.52
Compound (SMILES): C=CCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCC=C)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: FPXKTABMRKRDJN-DBGXEVAWSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of Mixed lineage kinase 1 (MLK1)
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 639.8, ALogP 6.49, HBA 9, HBD 2, PSA 94.72, QED 0.11
Compound (SMILES): COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccc(CO)cc3c3c4c(c5c6cc(CO)ccc6n2c5c31)C(=O)NC4
InChIKey: SIBOQVCECFIQAO-YMUMJAELSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of Mixed lineage kinase 1 (MLK1)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 527.53, ALogP 2.64, HBA 9, HBD 4, PSA 135.18, QED 0.27
Compound (SMILES): O=C(Nc1nn[nH]n1)[C@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O
InChIKey: GMJLDAOEGZAUDT-HNNXBMFYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 402.35, ALogP 1.14, HBA 6, HBD 5, PSA 153.12, QED 0.35
Compound (SMILES): Cc1ccc(-c2ccc(C[C@H](NCP(=O)(O)O)C(=O)O)cc2)cc1
InChIKey: JHZHYXHZXCEFHO-INIZCTEOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 349.32, ALogP 2.38, HBA 3, HBD 4, PSA 106.86, QED 0.57
Compound (SMILES): COc1cc(C[C@H](NCP(=O)(O)O)C(=O)O)ccc1-c1ccccc1
InChIKey: NQRRDOIDNXKLSF-HNNXBMFYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 365.32, ALogP 2.08, HBA 4, HBD 4, PSA 116.09, QED 0.53
Compound (SMILES): O=C(CCCN1C2CCCC1c1c([nH]c3ccccc13)C2)c1ccc(F)cc1
InChIKey: CBYRMSTXGLKWPL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 376.48, ALogP 5.42, HBA 2, HBD 1, PSA 36.1, QED 0.6
Compound (SMILES): Clc1ccc([C@@H]2CC[C@@H](OCCCc3cccnc3)O2)cc1Cl
InChIKey: SGINPEIXESHECF-ROUUACIJSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.26, ALogP 5.22, HBA 3, HBD 0, PSA 31.35, QED 0.67
Compound (SMILES): NCc1c(N)nc(-c2ccccc2)nc1-c1ccccc1C(F)(F)F
InChIKey: YMBVUXDMUNIMIL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.34, ALogP 3.87, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NC(=O)c1ccc(C#N)cc1
InChIKey: FAUXAKIBSMVDGN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 598.77, ALogP 7.96, HBA 7, HBD 3, PSA 119.65, QED 0.24
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1N(C)C
InChIKey: QFMQEDZWRFKWDJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 497.7, ALogP 6.9, HBA 6, HBD 2, PSA 70, QED 0.43
Compound (SMILES): COC(=O)C1CCCN1C(=O)[C@H](CC(C)C)N[C@H](C#N)[C@@H](N)Cc1ccccc1
InChIKey: XFIFYSDGOLDFKE-GURQWTFNSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCT3
Assay: Inhibition of Aminopeptidase B in murine L-cells by Aoyagi method.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.52, ALogP 1.62, HBA 6, HBD 2, PSA 108.45, QED 0.61
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccc(C(=O)c3ccc(O)cc3)cc2)cc1
InChIKey: OCIBZNDYDKEGMC-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 346.34, ALogP 3.55, HBA 4, HBD 2, PSA 91.67, QED 0.69
Compound (SMILES): c1ccc2c3c([nH]c2c1)CC1CCC3N1
InChIKey: ZUBTZRPXJLZWKF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: compound was tested for binding affinity against sigma sites in guinea pig membrane using [3H]- DTG as the radioligand
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 198.27, ALogP 2.52, HBA 1, HBD 2, PSA 27.82, QED 0.67
Compound (SMILES): O=C(CCCN1C2CCC1c1c([nH]c3ccc(F)cc13)C2)c1ccc(F)cc1
InChIKey: SWEUQJQJCWSLBM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards dopamine receptor D2 in rat striatal membranes by [3H]sulpiride displacement.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 380.44, ALogP 5.17, HBA 2, HBD 1, PSA 36.1, QED 0.62
Compound (SMILES): O=C1NC(=O)c2c1c1c([nH]c3cccc(O)c31)c1c2c2c(O)cccc2n1C1OC(CO)C(O)C(O)C1O
InChIKey: YIPULEZHCHVIGQ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Concentration required to inhibit human DNA topoisomerase I (Topo I)
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 519.47, ALogP 0.7, HBA 10, HBD 8, PSA 197.5, QED 0.15
Compound (SMILES): NCc1c(N)nc(-c2ccccc2)nc1-c1ccc(F)cc1
InChIKey: DIEKKGBAKBAYHO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 294.33, ALogP 2.99, HBA 4, HBD 2, PSA 77.82, QED 0.78
Compound (SMILES): NCc1c(N)nc(-c2ccccc2)nc1-c1cccc(F)c1
InChIKey: NYNHRGHZBUZDNE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.33, ALogP 2.99, HBA 4, HBD 2, PSA 77.82, QED 0.78
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of 1.0 nM [3H]mibolerone binding to human androgen receptor of PC3/AR cell lysate
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): COC(=O)[C@H](CCCCN)NC(C#N)[C@@H](N)Cc1ccccc1
InChIKey: GQEZCZNIPDHDLS-KSCSMHSMSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCT3
Assay: Inhibition of Aminopeptidase B in murine L-cells by Aoyagi method.
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 318.42, ALogP 0.71, HBA 6, HBD 3, PSA 114.16, QED 0.43
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIKey: DWCCOSWGQYUFFH-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 363.33, ALogP 4.32, HBA 5, HBD 1, PSA 106.74, QED 0.4
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccc(C(=O)c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIKey: SIHWNFYUDZOYQA-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 398.34, ALogP 4.87, HBA 3, HBD 1, PSA 71.44, QED 0.62
Compound (SMILES): CC(=O)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5
InChIKey: LNJHASBKWJLOSC-ZQUSMLRHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity using [3H]diprenorphine as the radioligand against wild-type Opioid receptor kappa 1 in COS-7 cells
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 649.74, ALogP 2.96, HBA 8, HBD 5, PSA 138.72, QED 0.29
Compound (SMILES): N=C(N)NCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3C1(CCN2CC1CC1)[C@H]4O5
InChIKey: UPVIZTSWVQCULU-JOXXKNRASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: The binding affinity against mu-opioid receptor using [3H]- DAMGO as radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 692.82, ALogP 1.9, HBA 9, HBD 8, PSA 183.55, QED 0.15
Compound (SMILES): O=C(NCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)C1=C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5)OCc1ccccc1
InChIKey: KMSCRBUSFBVFLD-COTKPVQASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: The binding affinity against mu-opioid receptor using [3H]- DAMGO as radioligand
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 782.89, ALogP 4.77, HBA 10, HBD 6, PSA 159.98, QED 0.15
Compound (SMILES): COc1ccc([C@@H]2CC[C@@H](OCCCc3cccnc3)O2)cc1OC
InChIKey: VYULJJQJMNQFPT-PXNSSMCTSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.42, ALogP 3.93, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): COc1ccc(C2CCC(OCCCc3cccnc3)O2)cc1OC
InChIKey: VYULJJQJMNQFPT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 343.42, ALogP 3.93, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: HBUBKKRHXORPQB-UUOKFMHZSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 5464 nM (pChEMBL 5.260000228881836)
Descriptors: MW 285.24, ALogP -1.84, HBA 9, HBD 4, PSA 139.54, QED 0.47
Compound (SMILES): O=P(O)(O)CCc1cccc(O)c1O
InChIKey: JFHURTLPTBNXJR-UHFFFAOYSA-N
Target: 3-dehydroquinate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07639
Assay: Inhibition constant for binding to Zn2+ form of 3-dehydroquinate synthase (DHQ) purified from Escherichia coli
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 218.15, ALogP 0.82, HBA 3, HBD 4, PSA 97.99, QED 0.44
Compound (SMILES): NCc1c(N)nc(-c2ccccc2)nc1-c1ccccc1F
InChIKey: JGZBQNSUNNURPM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.33, ALogP 2.99, HBA 4, HBD 2, PSA 77.82, QED 0.78
Compound (SMILES): O=C(CCCCN1C2CCC1c1c([nH]c3ccc(F)cc13)C2)c1ccc(F)cc1
InChIKey: VFPYMAAKRGRXBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards dopamine receptor D2 in rat striatal membranes by [3H]sulpiride displacement.
Measurement: Ki = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 394.47, ALogP 5.56, HBA 2, HBD 1, PSA 36.1, QED 0.44
Compound (SMILES): COC(=O)[C@@H](NC(C#N)[C@@H](N)Cc1ccccc1)C(C)C
InChIKey: CNMMIYOITUYCNC-LWEDLAQUSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCT3
Assay: Inhibition of Aminopeptidase B in murine L-cells by Aoyagi method.
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 289.38, ALogP 1.24, HBA 5, HBD 2, PSA 88.14, QED 0.74
Compound (SMILES): CCCCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCCCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: CMAAJKFJPMUHEN-ZTALTGERSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of Mixed lineage kinase 1 (MLK1)
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 671.88, ALogP 7.72, HBA 9, HBD 2, PSA 94.72, QED 0.11
Compound (SMILES): CCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: SCMLRESZJCKCTC-KMYQRJGFSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of MLK3 (unknown origin) after 20 mins in presence of [33P]-ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 615.78, ALogP 6.16, HBA 9, HBD 2, PSA 94.72, QED 0.21
Compound (SMILES): COc1ccc(C2CCC(OCc3cccnc3)O2)cc1OC
InChIKey: SKGSAZOWEUQMPB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.37, ALogP 3.49, HBA 5, HBD 0, PSA 49.81, QED 0.82
Compound (SMILES): CC(C)Oc1ccc(C[C@H](NCP(=O)(O)O)c2nnn[nH]2)cc1
InChIKey: TYFDPJLWKORPPR-LBPRGKRZSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 341.31, ALogP 1, HBA 6, HBD 4, PSA 133.25, QED 0.52
Compound (SMILES): COc1ccc([C@H]2CC[C@@H](OCCCc3cccnc3)O2)cc1OC
InChIKey: VYULJJQJMNQFPT-XLIONFOSSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 343.42, ALogP 3.93, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): COc1ccc(C2CCC(OCCCCc3cccnc3)O2)cc1OC
InChIKey: OHMYPLMLHSXMER-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 357.45, ALogP 4.32, HBA 5, HBD 0, PSA 49.81, QED 0.63
Compound (SMILES): CCCCC(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KPZOPIJZBRPMTK-CZEMMQRTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor by displacement of [125I]BH-CCK-8 from rat pancreatic acini
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.71, ALogP 1.06, HBA 6, HBD 7, PSA 212.58, QED 0.12
Compound (SMILES): CCS[C@@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HCXMHVNDWSXYKX-BNZCWLHNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor by displacement of [125I]BH-CCK-8 from rat pancreatic acini
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 664.79, ALogP 1.11, HBA 7, HBD 6, PSA 203.79, QED 0.14
Compound (SMILES): Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: XTJBUPXVQDLXRF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) strain using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 285.35, ALogP 4.71, HBA 3, HBD 2, PSA 50.94, QED 0.41
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NC(=O)OC(C)(C)C
InChIKey: NOFRPFCYAXRNRH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2.
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 569.76, ALogP 8.18, HBA 7, HBD 3, PSA 105.09, QED 0.31
Compound (SMILES): O=C(CCCCN1C2CCCC1c1c([nH]c3ccc(F)cc13)C2)c1ccccc1
InChIKey: ZBZUALDDFSORLV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 390.5, ALogP 5.81, HBA 2, HBD 1, PSA 36.1, QED 0.43
Compound (SMILES): CCOCc1ccc2c(c1)c1c3c(c4c5cc(COCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: CVXZWDPKRAIHOI-KMYQRJGFSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of Mixed lineage kinase 1 (MLK1)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 583.64, ALogP 4.73, HBA 9, HBD 2, PSA 113.18, QED 0.27
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1C2CCC1c1c([nH]c3ccccc13)C2
InChIKey: JAKRKKAOZPPTDH-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 419.57, ALogP 4.72, HBA 3, HBD 1, PSA 56.41, QED 0.56
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)C1CCC(C3)N1CCCCc1ccccc1
InChIKey: SOTXRBRECFGWCR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 348.47, ALogP 5.39, HBA 1, HBD 1, PSA 19.03, QED 0.61
Compound (SMILES): COc1ccc(N2CCN(CCC3c4ccccc4C(=O)N3C)CC2)cc1
InChIKey: JSGIEHICMIFPBV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 365.48, ALogP 3.03, HBA 4, HBD 0, PSA 36.02, QED 0.82
Compound (SMILES): CN1C(=O)c2ccccc2C1CCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: XWNSNFBCWKDIED-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 369.9, ALogP 3.68, HBA 3, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): c1ccc(C2CCC(OCCCc3cccnc3)O2)cc1
InChIKey: FPCBBOUCRPYHPD-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 283.37, ALogP 3.91, HBA 3, HBD 0, PSA 31.35, QED 0.75
Compound (SMILES): Cc1ccc(N2CCN(CCC3c4ccccc4C(=O)N3C)CC2)cc1C
InChIKey: XFXYHGUUKCNNDR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.51, ALogP 3.64, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccccc1S(=O)(=O)Oc1cc(F)cc(OCC2(CON=C(N)N)CC2)c1
InChIKey: LKDJLQOLTJSXLH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against alpha-human thrombin
Measurement: Ki = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 487.53, ALogP 1.36, HBA 8, HBD 2, PSA 160.37, QED 0.22
Compound (SMILES): CC(C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1nc(CC(=O)O)cs1)C(=O)O
InChIKey: USRVCHASWVOZKU-FUBQLUNQSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibition of Neutral Endopeptidase
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 452.53, ALogP 4.35, HBA 5, HBD 3, PSA 116.59, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccccc1S(=O)(=O)Oc1cc(Cl)cc(OCCCON=C(N)N)c1
InChIKey: RIOHVTVHJKWBSB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against alpha-human thrombin
Measurement: Ki = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 477.95, ALogP 1.49, HBA 8, HBD 2, PSA 160.37, QED 0.17