lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1ccnc2ccccc12
InChIKey: GFSHICSFPIHSQR-UDWIEESQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant p110alpha
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 384.42, ALogP 3.11, HBA 6, HBD 0, PSA 105.77, QED 0.38
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccccc2c1
InChIKey: SDAGGAYSPROREN-UDWIEESQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant p110alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.42, ALogP 3.11, HBA 6, HBD 0, PSA 105.77, QED 0.38
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cncc2ccccc12
InChIKey: WIIIUNYKSWAJNS-UDWIEESQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant p110alpha
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 384.42, ALogP 3.11, HBA 6, HBD 0, PSA 105.77, QED 0.38
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cncc2ccc(Br)cc12
InChIKey: ZZRQEQBBIOJFEF-SRZZPIQSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant p110alpha
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 463.31, ALogP 3.87, HBA 6, HBD 0, PSA 105.77, QED 0.32
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cncc2cc(Br)ccc12
InChIKey: LTENZSCRXMTCGU-SRZZPIQSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant p110alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.31, ALogP 3.87, HBA 6, HBD 0, PSA 105.77, QED 0.32
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cncc2c(Br)cccc12
InChIKey: YWACQWOZGPPFKN-UFFVCSGVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant p110alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.31, ALogP 3.87, HBA 6, HBD 0, PSA 105.77, QED 0.32
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccccc2Cl)c(OC)c1
InChIKey: MVTVRJYQEXYLJX-JXMROGBWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 302.76, ALogP 4.25, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccnc2)c(OC)c1
InChIKey: YHFCLIMDBQXWFA-VMPITWQZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.3, ALogP 2.99, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): Oc1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4
InChIKey: HUKSJTUUSUGIDC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.27, ALogP 2.73, HBA 5, HBD 1, PSA 57.15, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
InChIKey: HXWOKTOKXJLLRZ-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light emiting IkappaBalpha-fused luciferase reporter gene assay
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 329.34, ALogP 2.94, HBA 5, HBD 1, PSA 102.2, QED 0.59
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2cccc3cccnc23)c(C(C)C)c1
InChIKey: FTVVWDGOAFUJEM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.58, ALogP 6.41, HBA 3, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccc(F)cc1
InChIKey: DGZYQLPXEIGMPW-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 302.33, ALogP 3.17, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): CCCc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
InChIKey: RVCAZHUIUDKZEK-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 70500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 326.42, ALogP 3.99, HBA 3, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): N[C@]1(C(=O)O)C[C@H](C(=O)O)C[C@@H]1C(=O)O
InChIKey: BZWRAUSIWBIKJG-TTWOZLTLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortex membrane
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H](C(=O)O)C[C@H]1C(=O)O
InChIKey: BZWRAUSIWBIKJG-ZYYOCXGQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortex membrane
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccc(Br)cc1
InChIKey: FQIIAMSIGINTCM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.24, ALogP 3.8, HBA 3, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): N[C@]1(C(=O)O)C[C@@H](C(=O)O)C[C@H]1C(=O)O
InChIKey: BZWRAUSIWBIKJG-MSIVUJLLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortex membrane
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](C(=O)O)C[C@@H]1C(=O)O
InChIKey: BZWRAUSIWBIKJG-ZFSUVSKUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortex membrane
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: OJQMKCBWYCWFPU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Agonist activity at recombinant human DP1 receptor expressed in CHO-K1 cells assessed as increase in intracellular cAMP level after 1 hr incubation by HTRF method
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 419.53, ALogP 4.91, HBA 5, HBD 1, PSA 75.55, QED 0.45
Compound (SMILES): CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: QXWZQTURMXZVHJ-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at IP receptor in human primary platelets assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 496.63, ALogP 3.9, HBA 7, HBD 1, PSA 101.49, QED 0.38
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccccc2)cc(Cl)c1O
InChIKey: AZOZNEYSBSEPFH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.76, ALogP 3.15, HBA 3, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(Sc3nnc(C)[nH]3)c2)cc1
InChIKey: AFFLOKIJBAPXDH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 390.49, ALogP 3.39, HBA 6, HBD 3, PSA 107.97, QED 0.58
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GYOZYWVXFNDGLU-XLPZGREQSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 322.21, ALogP -1.4, HBA 7, HBD 4, PSA 151.08, QED 0.49
Compound (SMILES): CCCCCn1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(=O)c2ccccc21
InChIKey: WFARREJAFLTZPO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 406.57, ALogP 5.14, HBA 3, HBD 1, PSA 51.1, QED 0.65
Compound (SMILES): CCCCCn1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(=O)c2ccccc21
InChIKey: NEYOZOJLARBVRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.6, ALogP 5.53, HBA 3, HBD 1, PSA 51.1, QED 0.6
Compound (SMILES): Oc1c(F)cc(F)cc1F
InChIKey: QQFWMPUXPLBWTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 148.08, ALogP 1.81, HBA 1, HBD 1, PSA 20.23, QED 0.59
Compound (SMILES): Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O
InChIKey: ABWFKNMKMWWFOG-MJBXVCDLSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 410.88, ALogP 1.13, HBA 6, HBD 4, PSA 108.38, QED 0.56
Compound (SMILES): NNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DGKZTAGCCXJUAT-KQYNXXCUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand
Measurement: Ki = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 282.26, ALogP -2.28, HBA 10, HBD 5, PSA 151.57, QED 0.31
Compound (SMILES): Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O
InChIKey: IJDGQXGQAWBJEG-MJBXVCDLSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 478.88, ALogP 2.15, HBA 6, HBD 4, PSA 108.38, QED 0.5
Compound (SMILES): CCCCCn1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Cl)ccc21
InChIKey: OIYKUSFYZSKAJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 455.04, ALogP 6.18, HBA 3, HBD 1, PSA 51.1, QED 0.51
Compound (SMILES): COc1cccc(N(CCNC(C)=O)c2cccc(OC)c2)c1
InChIKey: GBGLMAYDVAMCSR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to MT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition constant
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 314.39, ALogP 2.98, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): N=C(N)NCCCC(CS)C(=O)O
InChIKey: JOVIPJZDTSYNNW-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAFIa
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 205.28, ALogP -0.12, HBA 3, HBD 5, PSA 99.2, QED 0.18
Compound (SMILES): COc1ccc(N(CCNC(C)=O)c2cccc(OC)c2)cc1
InChIKey: GAFILOMQTVFOIH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 314.39, ALogP 2.98, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): CCCCCn1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(Cl)cc21
InChIKey: OYXNQWCRVZYCTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 455.04, ALogP 6.18, HBA 3, HBD 1, PSA 51.1, QED 0.51
Compound (SMILES): COc1ccc(N(CCNC(C)=O)c2ccccc2)cc1
InChIKey: PWTCGLHUMIIRML-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 284.36, ALogP 2.97, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): COc1cccc(N(CCNC(C)=O)c2ccc3ccccc3c2)c1
InChIKey: PYUSLQCLSFTYGV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 0.1122 nM (pChEMBL 9.949999809265137)
Descriptors: MW 334.42, ALogP 4.12, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): COc1cccc(N(CCNC(C)=O)Cc2ccccc2)c1
InChIKey: TXTFXHICUOUBQO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 0.7586 nM (pChEMBL 9.119999885559082)
Descriptors: MW 298.39, ALogP 2.84, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CC(=O)NCCN(c1ccccc1)c1ccccc1
InChIKey: GVRBBQXKFYRRLQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 254.33, ALogP 2.96, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): COc1cccc(N(CCNC(C)=O)c2ccccc2)c1
InChIKey: WKPZYSBUCLZSGQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 0.06607 nM (pChEMBL 10.180000305175781)
Descriptors: MW 284.36, ALogP 2.97, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CC(=O)NCCN(c1ccccc1)c1cccc(Br)c1
InChIKey: OKYAPNKEZRTVMT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 333.23, ALogP 3.72, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): COc1cccc(N(C)CCNC(C)=O)c1
InChIKey: FAWOXVGCBAVSFR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 222.29, ALogP 1.27, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): COc1cccc(NCCNC(C)=O)c1
InChIKey: IPVYDKKJTZMETA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 208.26, ALogP 1.24, HBA 3, HBD 2, PSA 50.36, QED 0.72
Compound (SMILES): COc1cccc(N(C)CCCNC(C)=O)c1
InChIKey: IOVQUBPZDPOXNJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 236.31, ALogP 1.66, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): CCCC(=O)NCCN(c1ccccc1)c1cccc(OC)c1
InChIKey: MBOGNCNDFYBDJC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 0.1047 nM (pChEMBL 9.979999542236328)
Descriptors: MW 312.41, ALogP 3.75, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): COc1cccc(N(CCNC(=O)C2CCC2)c2ccccc2)c1
InChIKey: BPIGQMAEJFYIDN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 324.42, ALogP 3.75, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCc3ccccc32)c(=O)c2cc(Cl)ccc21
InChIKey: AOUFQVBTKHDZLB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 422.96, ALogP 5.65, HBA 3, HBD 1, PSA 51.1, QED 0.52
Compound (SMILES): COc1cccc(N(CCN(C)C(C)=O)c2ccccc2)c1
InChIKey: VZIPQXZLYOPZRL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 298.39, ALogP 3.31, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): COc1cccc(OCCNC(C)=O)c1
InChIKey: VVQJGZNKMCZNDX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 209.24, ALogP 1.21, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): NCCN[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: HRGIXOAUBWGTCB-ZETCQYMHSA-N
Target: Carboxypeptidase N catalytic chain (SINGLE PROTEIN), Homo sapiens
UniProt: P15169
Assay: Inhibition of human plasma carboxypeptidase N
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 198.23, ALogP -1.05, HBA 4, HBD 4, PSA 104.03, QED 0.47
Compound (SMILES): CCCn1cnc(C[C@H](NCCN)C(=O)O)c1
InChIKey: UVTMXVBQOPVNHA-JTQLQIEISA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human pancreatic carboxypeptidase B
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 240.31, ALogP -0.16, HBA 5, HBD 3, PSA 93.17, QED 0.59
Compound (SMILES): Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O
InChIKey: FIFLVFXOJCAQLR-MJBXVCDLSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 462.81, ALogP 1.99, HBA 6, HBD 4, PSA 125.45, QED 0.55
Compound (SMILES): CCCn1cnc(C[C@H](CCCN)C(=O)O)c1
InChIKey: OTDGPKRCQXSTPV-JTQLQIEISA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human pancreatic carboxypeptidase B
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 239.32, ALogP 1.28, HBA 4, HBD 2, PSA 81.14, QED 0.72
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: INQLNSVYIFCUML-QZTLEVGFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH type 2
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 669.46, ALogP -2.3, HBA 19, HBD 8, PSA 327.27, QED 0.1
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)nc(I)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: KVCSYIPVHMGXAI-AGNFHCMRSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH type 2
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 795.36, ALogP -1.7, HBA 19, HBD 8, PSA 327.27, QED 0.06
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)nc(-c6ccccc6)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: YGIQEHVCBQDIFM-SUEUTJKSSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH type 2
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 745.56, ALogP -0.64, HBA 19, HBD 8, PSA 327.27, QED 0.08
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)nc(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: JAXINIIQXMIHPV-AGNFHCMRSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH type 2
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 684.47, ALogP -2.72, HBA 20, HBD 9, PSA 353.29, QED 0.09
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)nc(Nc6ccccc6)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: CWJGUAAGYGJUQK-SLUHICMISA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH type 2
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 760.57, ALogP -0.56, HBA 20, HBD 9, PSA 339.3, QED 0.08
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)nc(NCc6ccccc6)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: SVNOLUZFFOUIBF-RPOHOCHISA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH type 2
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 774.6, ALogP -0.69, HBA 20, HBD 9, PSA 339.3, QED 0.07
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)nc(NCCc6ccccc6)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: QLYRXWWSIKZTOZ-JCNQHCNQSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH type 2
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 788.63, ALogP -0.65, HBA 20, HBD 9, PSA 339.3, QED 0.07
Compound (SMILES): C#Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](c5nc(C(N)=O)cs5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1
InChIKey: HEAVMQXEGULBJC-IIFVUBOQSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH type 2
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 693.48, ALogP -2.32, HBA 19, HBD 8, PSA 327.27, QED 0.08
Compound (SMILES): C=Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](c5nc(C(N)=O)cs5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1
InChIKey: HMZUVDKSKNUHJU-IIFVUBOQSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH type 2
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 695.5, ALogP -1.66, HBA 19, HBD 8, PSA 327.27, QED 0.1
Compound (SMILES): CCc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](c5nc(C(N)=O)cs5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1
InChIKey: VWGKSBAVRZYWGP-IIFVUBOQSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH type 2
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 697.51, ALogP -1.74, HBA 19, HBD 8, PSA 327.27, QED 0.1
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: AMYUZLUBFKOUEX-JKWAKEATSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 (IMPDH type II)
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 645.45, ALogP 0.32, HBA 16, HBD 6, PSA 268.13, QED 0.12
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)nc(-c5ccccc5)nc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: NQFZDJMITHLHES-VUZJQGPZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH type 2
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 721.55, ALogP 1.99, HBA 16, HBD 6, PSA 268.13, QED 0.09
Compound (SMILES): CCc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)OCCc4c(O)c5c(c(C)c4OC)COC5=O)[C@@H](O)[C@H]3O)c2n1
InChIKey: JGKVLOVOUVLRSP-DFOYNDKMSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH type 2
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 673.51, ALogP 0.89, HBA 16, HBD 6, PSA 268.13, QED 0.12
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(CO)CO[C@@H]1[C@@H]2O
InChIKey: GHKDRNDFVCEETA-KYAGDKKUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor after 15 to 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.26, ALogP -1.57, HBA 9, HBD 3, PSA 128.54, QED 0.6
Compound (SMILES): CNC(=O)[C@@]12CO[C@@H]([C@H](n3cnc4c(N)ncnc43)O1)[C@@H]2O
InChIKey: VBVGJRLHEBKTMG-OWMSVYEGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor after 15 to 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.28, ALogP -1.82, HBA 9, HBD 3, PSA 137.41, QED 0.59
Compound (SMILES): OC[C@@]12CO[C@@H]([C@H](n3cnc4c(NCc5cccc(I)c5)ncnc43)O1)[C@@H]2O
InChIKey: HDNRZMZGFPIXML-NONVJHHQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor after 15 to 30 mins
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 495.28, ALogP 1.06, HBA 9, HBD 3, PSA 114.55, QED 0.45
Compound (SMILES): CNC(=O)[C@@]12CO[C@@H]([C@H](n3cnc4c(NCc5cccc(I)c5)ncnc43)O1)[C@@H]2O
InChIKey: UGIIBMBGKBEFDF-AHMDFLBRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor after 15 to 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 522.3, ALogP 0.82, HBA 9, HBD 3, PSA 123.42, QED 0.42
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(CO)CN[C@@H]1[C@@H]2O
InChIKey: BTFLGXGCFRVEPF-ZGUVBZSNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor after 15 to 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.27, ALogP -2, HBA 9, HBD 4, PSA 131.34, QED 0.5
Compound (SMILES): CNC(=O)[C@@]12CN[C@@H]([C@H](n3cnc4c(N)ncnc43)O1)[C@@H]2O
InChIKey: UUYOUVMXXJXTSP-HIIXZRBRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor after 15 to 30 mins
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 305.3, ALogP -2.25, HBA 9, HBD 4, PSA 140.21, QED 0.49
Compound (SMILES): OC[C@@]12CN[C@@H]([C@H](n3cnc4c(NCc5cccc(I)c5)ncnc43)O1)[C@@H]2O
InChIKey: JIAPKIWZYOTZQP-KBEZCGTCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor after 15 to 30 mins
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 494.29, ALogP 0.64, HBA 9, HBD 4, PSA 117.35, QED 0.38
Compound (SMILES): CNC(=O)[C@@]12CN[C@@H]([C@H](n3cnc4c(NCc5cccc(I)c5)ncnc43)O1)[C@@H]2O
InChIKey: DXZPRFRRCBFUQL-DLHOMVGQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor after 15 to 30 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 521.32, ALogP 0.39, HBA 9, HBD 4, PSA 126.22, QED 0.36
Compound (SMILES): CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: OATZXEKAXIIRDK-SCFUHWHPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor after 15 to 30 mins
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 497.29, ALogP 1.31, HBA 9, HBD 3, PSA 114.55, QED 0.44
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](OC)[C@@H]1O
InChIKey: ZYVFEGHLNPDSHB-NXEZDXNNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 524.32, ALogP 1.06, HBA 9, HBD 3, PSA 123.42, QED 0.41
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(CCc2ccccc2)CC1
InChIKey: YICNJKARNVERTG-LNMMVMNESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 642.8, ALogP 1.43, HBA 7, HBD 6, PSA 165.89, QED 0.15
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CCC(=O)NC1CCN(CCc2ccccc2)CC1
InChIKey: DSXQNAAVJJDPAE-KUSJRIKGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: IC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 756.9, ALogP 0.36, HBA 9, HBD 8, PSA 224.09, QED 0.08
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: IBGXJQBCQGQXFQ-JURIQKAMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: IC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 833, ALogP 2.28, HBA 9, HBD 7, PSA 215.3, QED 0.07
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: IGBSCAPBRUMDPX-LNMMVMNESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 670.81, ALogP 2.04, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: SCPWCPHTILIICX-WDBFUDDQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: IC50 = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 817.99, ALogP 2.77, HBA 8, HBD 6, PSA 203.27, QED 0.09
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: XEGINLDCVLRGAF-KUSJRIKGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 698.87, ALogP 2.66, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: DXHKHOXQSUXNEN-GFDXZYJESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 846.04, ALogP 3.39, HBA 8, HBD 6, PSA 203.27, QED 0.09
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)CCC(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: LNTFQJPSSNUIAA-KUSJRIKGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: IC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 784.91, ALogP 0.97, HBA 9, HBD 7, PSA 232.37, QED 0.1
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RJEUERNNQHNSKG-CCKFTAQKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 455.52, ALogP -0.9, HBA 6, HBD 6, PSA 176.64, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: JITODBYUQIXPEO-NRFANRHFSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 expressed in 293 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 428.6, ALogP 5.68, HBA 4, HBD 3, PSA 67.43, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)Nc1cnc2ccccc2c1
InChIKey: ULIPYSGEVHHKMB-SFHVURJKSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 expressed in 293 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 403.55, ALogP 4.56, HBA 5, HBD 3, PSA 80.32, QED 0.45
Compound (SMILES): CC(C)(C)NC(=O)[C@H](CCCCCS)NC(=O)OC(C)(C)C
InChIKey: FYJYSSQDWGZNHS-LBPRGKRZSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 expressed in 293 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 332.51, ALogP 3.28, HBA 4, HBD 3, PSA 67.43, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: NKBMBTJJIYPODH-XDHFQJGLSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 expressed in 293 cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 410.62, ALogP 4.45, HBA 4, HBD 3, PSA 67.43, QED 0.41
Compound (SMILES): N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIKey: BNEXTTBMNDFSSZ-NSHDSACASA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 expressed in 293 cells
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 244.4, ALogP 1.86, HBA 3, HBD 3, PSA 55.12, QED 0.47
Compound (SMILES): O=C(N[C@@H](CCCCCS)C(=O)NC1CCCC1)c1ccccc1
InChIKey: IKSCZYXAUUPGHW-KRWDZBQOSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 expressed in 293 cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 348.51, ALogP 3.33, HBA 3, HBD 3, PSA 58.2, QED 0.47
Compound (SMILES): O=C(N[C@@H](CCCCCS)C(=O)NC1CCCC1)c1ccc(Cl)cc1
InChIKey: JYRNZXYEKQYJDP-KRWDZBQOSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 expressed in 293 cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 382.96, ALogP 3.99, HBA 3, HBD 3, PSA 58.2, QED 0.45
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: FGEXLQKMIJWUIY-QGZVFWFLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.44, ALogP 2.55, HBA 4, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): CC(C)[C@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NVEOTSPQRXNTEA-QGZVFWFLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 365.43, ALogP 3.13, HBA 3, HBD 1, PSA 74.68, QED 0.82
Compound (SMILES): O=C(CO)N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIKey: YFJMWUCZDQRYEZ-LBPRGKRZSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 expressed in 293 cells
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 302.44, ALogP 1.01, HBA 4, HBD 4, PSA 78.43, QED 0.38
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(N(C)C)cc1
InChIKey: WGTWQHQAJDQPEW-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 405.52, ALogP 2.47, HBA 5, HBD 2, PSA 89.95, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIKey: CSQHTINQZNDANL-AWEZNQCLSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 expressed in 293 cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 328.52, ALogP 3.07, HBA 3, HBD 3, PSA 58.2, QED 0.47
Compound (SMILES): CC(C)(C)NC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIKey: CBRFYHIFCHDUDU-AWEZNQCLSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 expressed in 293 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 343.54, ALogP 3, HBA 3, HBD 4, PSA 70.23, QED 0.4
Compound (SMILES): CC(C)(C)NC(=S)N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIKey: VXMHHEQJZJBMRW-AWEZNQCLSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 expressed in 293 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 359.61, ALogP 3.17, HBA 3, HBD 4, PSA 53.16, QED 0.31
Compound (SMILES): COC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIKey: JTOYXAPQCNRTSP-LBPRGKRZSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 expressed in 293 cells
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 302.44, ALogP 2.26, HBA 4, HBD 3, PSA 67.43, QED 0.48
Compound (SMILES): O=C(N[C@@H](CCCCCS)C(=O)NC1CCCC1)OC1CCCCC1
InChIKey: FCXNEJOVTQTYLD-KRWDZBQOSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 expressed in 293 cells
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 370.56, ALogP 3.96, HBA 4, HBD 3, PSA 67.43, QED 0.42
Compound (SMILES): O=C(N[C@@H](CCCCCS)C(=O)NC1CCCC1)OCc1ccccc1
InChIKey: TYBDKDNZVXAQGQ-SFHVURJKSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 expressed in 293 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 378.54, ALogP 3.83, HBA 4, HBD 3, PSA 67.43, QED 0.43
Compound (SMILES): CC(C)[C@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(N(C)C)cc1
InChIKey: VUFJIPWRAIIGQA-LJQANCHMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.51, ALogP 3.05, HBA 4, HBD 1, PSA 77.92, QED 0.75
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: PMSJHLLBCDOJAE-MRXNPFEDSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 381.43, ALogP 1.94, HBA 5, HBD 2, PSA 99.6, QED 0.56
Compound (SMILES): CC(C)[C@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NKCMINBLFYGDJZ-MRXNPFEDSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 366.41, ALogP 2.52, HBA 4, HBD 1, PSA 87.57, QED 0.81
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(N(C)C)cc1
InChIKey: BXSPGECKGKAUCR-GOSISDBHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 406.51, ALogP 1.87, HBA 6, HBD 2, PSA 102.84, QED 0.51
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YJBLORWBSQLNFW-MRXNPFEDSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 408.44, ALogP 1.71, HBA 7, HBD 2, PSA 142.74, QED 0.38
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: NSDMBIOAMTZMED-LJQANCHMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.49, ALogP 2.76, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CC(C)[C@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: GYLCNFGXAVLQBI-LJQANCHMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 409.48, ALogP 3.34, HBA 4, HBD 1, PSA 83.91, QED 0.65
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCI)cc1
InChIKey: KJOVWWTWOVUHSB-LJQANCHMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 532.4, ALogP 3.22, HBA 5, HBD 2, PSA 95.94, QED 0.21
Compound (SMILES): CC(C)[C@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCI)cc1
InChIKey: REIYGWGAFRRHED-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 517.39, ALogP 3.8, HBA 4, HBD 1, PSA 83.91, QED 0.38
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: PUBARVPHTAEUJQ-GOSISDBHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.48, ALogP 2.15, HBA 6, HBD 2, PSA 108.83, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2F)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: YVCXCHMORKNFGU-MRXNPFEDSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 411.46, ALogP 1.95, HBA 6, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2F)[C@@H](C(=O)O)C(C)C)cc1
InChIKey: SZTBUYMVXLGMJO-MRXNPFEDSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 396.44, ALogP 2.53, HBA 5, HBD 1, PSA 96.8, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2Br)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: DFWYBNIMFAUWSX-MRXNPFEDSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 472.36, ALogP 2.57, HBA 6, HBD 2, PSA 108.83, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2Br)[C@@H](C(=O)O)C(C)C)cc1
InChIKey: UEVLLYXFWPWEDN-MRXNPFEDSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 457.35, ALogP 3.15, HBA 5, HBD 1, PSA 96.8, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(F)nc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: BUEVFADAMKTXGD-QGZVFWFLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 411.46, ALogP 1.95, HBA 6, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(F)nc2)[C@@H](C(=O)O)C(C)C)cc1
InChIKey: JOIDQCSRISGBOH-QGZVFWFLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 396.44, ALogP 2.53, HBA 5, HBD 1, PSA 96.8, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(Br)nc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: SFWRCXWXHAIKBP-QGZVFWFLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 472.36, ALogP 2.57, HBA 6, HBD 2, PSA 108.83, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(Br)nc2)[C@@H](C(=O)O)C(C)C)cc1
InChIKey: SAQZCMSCRMAPLW-QGZVFWFLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 457.35, ALogP 3.15, HBA 5, HBD 1, PSA 96.8, QED 0.61
Compound (SMILES): CNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: JMGUSOLCNQVZCT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 329.78, ALogP 3.74, HBA 4, HBD 1, PSA 51.47, QED 0.72
Compound (SMILES): O=Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: ZOCADHRNWNJARU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 314.72, ALogP 3.84, HBA 4, HBD 0, PSA 56.51, QED 0.54