lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2oc1=O
InChIKey: GKYBNMJPQSRWPC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Compound was measured for the binding affinity in chinese hamster ovary (CHO) cells transfected with human Dopamine receptor D3 using [3H]raclopride as radioligand
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 378.47, ALogP 3.69, HBA 5, HBD 0, PSA 45.92, QED 0.48
Compound (SMILES): N=C(N)c1cccc(CN2C[C@@H](NS(=O)(=O)c3ccc4ccccc4c3)CC2=O)c1
InChIKey: RULLJBUERODHGQ-IBGZPJMESA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 422.51, ALogP 2.2, HBA 4, HBD 3, PSA 116.35, QED 0.42
Compound (SMILES): CNc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: KKYZBPZKVOKDDQ-LOMUYOJASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to displace radioligand [3H]U-69593 on Opioid receptor kappa 1 in guinea pig membranes.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.39, ALogP 1.53, HBA 4, HBD 2, PSA 44.73, QED 0.77
Compound (SMILES): CCOC(=O)[C@@H]1C[C@@H](Oc2c(F)c(Oc3cccc(C4=NCCN4C)c3)nc(Oc3cc(C(=N)N)ccc3O)c2F)CN1
InChIKey: AOOVDEATYRPCIJ-MOPGFXCFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory potency was measured against bovine trypsin.
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 596.59, ALogP 3.3, HBA 11, HBD 4, PSA 164.61, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1
InChIKey: BCWUIVYEXBBRHO-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of Matrix metalloprotease-7
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 485.54, ALogP 0.62, HBA 8, HBD 2, PSA 142.55, QED 0.43
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccncc4)cc3)C2=O)c1
InChIKey: JYJBKTYIKVXOEX-NRFANRHFSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibition of bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 449.54, ALogP 2.11, HBA 5, HBD 3, PSA 129.24, QED 0.38
Compound (SMILES): CCCN(CCC)C1COc2ccc3nc(N)sc3c2C1
InChIKey: DSJQTHADLDMTRA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: in vitro binding affinity was determined on human Dopamine receptor D3 expressed in chinese hamster ovary(CHO) K-1 cells using [3H]spiperone as radioligand.
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 305.45, ALogP 3.3, HBA 5, HBD 1, PSA 51.38, QED 0.92
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSCc2ccc(Cl)cc2)c1O
InChIKey: LSTSYXGQPRASQW-MKMNVTDBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.88, ALogP 3.88, HBA 5, HBD 2, PSA 96.34, QED 0.55
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cccnc1
InChIKey: VLOHMAQWBNIHQH-KPKJPENVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit reuptake of norepinephrine ([3H]NE) at norepinephrine transporter of rat parietal/occipital region
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.36, ALogP 2.12, HBA 4, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(Cl)nc1
InChIKey: GOJWRHCDABBPFH-IZZDOVSWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit reuptake of norepinephrine ([3H]NE) at norepinephrine transporter of rat parietal/occipital region
Measurement: Ki = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 318.8, ALogP 2.77, HBA 4, HBD 0, PSA 42.43, QED 0.62
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccccn1
InChIKey: SKLGDOLOUGYSCJ-DHZHZOJOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit reuptake of norepinephrine ([3H]NE) at norepinephrine transporter of rat parietal/occipital region
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 284.36, ALogP 2.12, HBA 4, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccccn4)s3)C2=O)c1
InChIKey: YYBTWQPBNZCADF-KRWDZBQOSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibition of bovine pancreatic trypsin
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 455.57, ALogP 2.17, HBA 6, HBD 3, PSA 129.24, QED 0.37
Compound (SMILES): Cn1ccnc1-c1ccc(S(=O)(=O)N[C@H]2CCN(Cc3cccc(C(=N)N)c3)C2=O)cc1
InChIKey: OIUQBFUDCXVJLM-IBGZPJMESA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibition of bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 452.54, ALogP 1.45, HBA 6, HBD 3, PSA 134.17, QED 0.37
Compound (SMILES): O=C(CCCCc1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: APZYKUZPJCQGPP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in tetracycline-stimulated HEK293 cells assessed as increase in intracellular calcium levels by fluorimetric assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 289.38, ALogP 3.14, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)N1CCOCC1
InChIKey: YGGASQPEKIGCKJ-DUXPYHPUSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 261.28, ALogP 1.29, HBA 4, HBD 0, PSA 48, QED 0.75
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2nc3ccccc3[nH]2)c1O
InChIKey: KDPPKUHLJVHJSQ-WUXMJOGZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 380.43, ALogP 2.96, HBA 6, HBD 3, PSA 125.02, QED 0.34
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2nc3ccccc3o2)c1O
InChIKey: DAXNLYJBKOOJIV-WUXMJOGZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by autophosphorylation
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 381.41, ALogP 3.23, HBA 7, HBD 2, PSA 122.37, QED 0.38
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccc(C)cc2)c1O
InChIKey: PIEHGIDXVHAXHW-VGOFMYFVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by autophosphorylation
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 354.43, ALogP 3.39, HBA 5, HBD 2, PSA 96.34, QED 0.47
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccc3ccccc3c2)c1O
InChIKey: PWAFUGMDLMAVBQ-CAOOACKPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.46, ALogP 4.24, HBA 5, HBD 2, PSA 96.34, QED 0.37
Compound (SMILES): N=C(N)c1cccc(Cn2cc(CCc3ccc4ccccc4c3)c3ccccc32)c1
InChIKey: GFUUBFXNUSKZLY-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 403.53, ALogP 5.91, HBA 2, HBD 2, PSA 54.8, QED 0.27
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cc[n+]([O-])cc4)cc3)C2=O)c1
InChIKey: SZEXFVUBNSFXHR-NRFANRHFSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibition of bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 465.54, ALogP 1.35, HBA 5, HBD 3, PSA 143.29, QED 0.21
Compound (SMILES): CN1CC[C@]23c4c5ccc(N)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: PZLCJJYWLQBTCE-UBMAESPOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to displace radioligand [3H]U-69593 on Opioid receptor kappa 1 in guinea pig membranes.
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 284.36, ALogP 1.07, HBA 4, HBD 2, PSA 58.72, QED 0.55
Compound (SMILES): c1ccc(-c2csc(-c3cccnc3)n2)cc1
InChIKey: JDMNBLHGHILQCV-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. SAR analysis to confirm small molecule inhibitors of SKN-1 in a fluorescence ratio assay.   (Class of assay: confirmatory) 
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 238.32, ALogP 3.87, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): N=C(N)c1cccc(CN2C[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1
InChIKey: DSAACCSCPZOISO-IBGZPJMESA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 408.48, ALogP 1.81, HBA 4, HBD 3, PSA 116.35, QED 0.33
Compound (SMILES): C[n+]1ccc(-c2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2)cc1
InChIKey: IRSGJYQJVWYIOI-QFIPXVFZSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibition of bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 464.57, ALogP 1.54, HBA 4, HBD 3, PSA 120.23, QED 0.28
Compound (SMILES): Clc1cccc(Nc2nnc(-c3ccccc3)c3ccccc23)c1
InChIKey: CEHQLKSLMFIHBF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 331.81, ALogP 5.69, HBA 3, HBD 1, PSA 37.81, QED 0.52
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc(CSCC(=O)O)c1O
InChIKey: VUUXIIIZODMBCO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.33, ALogP 2.15, HBA 6, HBD 2, PSA 114.34, QED 0.77
Compound (SMILES): CC1=C2CCc3cc(C(=O)Oc4ccc(C)cc4)ccc3N2CCC1=O
InChIKey: GVRAYSMKJYQJNC-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human steroid 5-alpha-reductase I receptor expressed in CHO 1827 cells
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 347.41, ALogP 4.21, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): COC(=O)c1ccc(OC(=O)c2ccc3c(c2)CCC2=C(C)C(=O)CCN23)cc1
InChIKey: GEOLEPILSGYBKH-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human steroid 5-alpha-reductase I receptor expressed in CHO 1827 cells
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 391.42, ALogP 3.69, HBA 6, HBD 0, PSA 72.91, QED 0.59
Compound (SMILES): c1ccc(-c2nn3c(c2-c2ccnc4ccccc24)CCC3)nc1
InChIKey: AOTADNCHLKUEAX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 312.38, ALogP 4.11, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Nc1cccc2c1nc(N)c1nn(-c3ccc(O)cc3)c(=O)n12
InChIKey: HGPGWKPULHQQMQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor expressed in CHO cells by [125I]AB-MECA displacement.
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 308.3, ALogP 0.9, HBA 8, HBD 3, PSA 124.46, QED 0.45
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)cc3)C2=O)c1
InChIKey: QDOKOMIPDDUZIT-NRFANRHFSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibition of bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 449.54, ALogP 2.11, HBA 5, HBD 3, PSA 129.24, QED 0.38
Compound (SMILES): OCCN1CCN(C2Cn3cccc3Sc3ccc(Br)cc32)CC1
InChIKey: ZAYWFUSENFQTME-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat striatal homogenate
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.37, ALogP 3.07, HBA 5, HBD 1, PSA 31.64, QED 0.85
Compound (SMILES): c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1
InChIKey: FHHCKYIBYRNHOZ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 channel expressed in HEK cells by patch-clamp electrophysiology method
Measurement: IC50 = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 220.28, ALogP 3.74, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc(C(=N)N)o4)C3=O)cc2c1
InChIKey: OODSQNRIURIMMO-SFHVURJKSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 442.5, ALogP 1.8, HBA 6, HBD 3, PSA 138.72, QED 0.38
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2sccc2N1
InChIKey: XLKHCIUFNPNLIE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18266
Assay: Inhibition of rat GSK3beta expressed in Sf9 cells incubated for 30 mins using GS-1 peptide substrate and [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 333.21, ALogP 4.15, HBA 2, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): N=C(N)c1cccc(CN2CCCC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1
InChIKey: SAVBBWVDUPDZIX-QFIPXVFZSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 450.56, ALogP 2.98, HBA 4, HBD 3, PSA 116.35, QED 0.4
Compound (SMILES): CCN1CCN(C2Cn3cccc3Sc3ccc(Br)cc32)CC1
InChIKey: PHGLWACKDGVPPP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat striatal homogenate
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 392.37, ALogP 4.09, HBA 4, HBD 0, PSA 11.41, QED 0.76
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4coc(C(=N)N)c4)C3=O)cc2c1
InChIKey: NPVHSOLYCMHBCC-SFHVURJKSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 442.5, ALogP 1.8, HBA 6, HBD 3, PSA 138.72, QED 0.38
Compound (SMILES): Cc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: UTXPSGMYCUYMHQ-NRFANRHFSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 436.54, ALogP 2.51, HBA 4, HBD 3, PSA 116.35, QED 0.41
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4csc(C(=N)N)c4)C3=O)cc2c1
InChIKey: YQYYTNCSSDRJHZ-IBGZPJMESA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 472.59, ALogP 2.62, HBA 6, HBD 2, PSA 116.79, QED 0.4
Compound (SMILES): CN1CCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: YQXNPUPTPJOJOV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity which represents concentration giving half-maximal inhibition of [3H]SCH-23390 (Dopamine receptor D1) binding to rat tissue homogenate
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 333.89, ALogP 3.59, HBA 4, HBD 0, PSA 11.41, QED 0.79
Compound (SMILES): Cc1cn(-c2cc(Cl)ccc2CCCCCC[C@@H](O)C[C@](O)(CC(=O)O)C(=O)O)cc1C
InChIKey: BQXXDSCELHRCEA-YKSBVNFPSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 465.97, ALogP 4.28, HBA 5, HBD 4, PSA 119.99, QED 0.33
Compound (SMILES): Nc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1
InChIKey: DYYWRJJFIZMWBP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor expressed in CHO cells by [125I]AB-MECA displacement.
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 292.3, ALogP 1.2, HBA 7, HBD 2, PSA 104.23, QED 0.51
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)ccc4N)C3=O)cc2c1
InChIKey: BKODMNIABFWKMF-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor II
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 467.55, ALogP 1.79, HBA 6, HBD 4, PSA 151.6, QED 0.24
Compound (SMILES): Nc1nc2c([N+](=O)[O-])cccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: BZBZJCKGVWMYNE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptor of bovine striatal membranes
Measurement: Ki = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 322.28, ALogP 1.52, HBA 8, HBD 1, PSA 121.35, QED 0.44
Compound (SMILES): Sc1ccc(Cl)cc1
InChIKey: VZXOZSQDJJNBRC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 144.63, ALogP 2.63, HBA 1, HBD 1, PSA 0, QED 0.53
Compound (SMILES): Cc1cccc(-c2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2)c1
InChIKey: PWEYXIBGVCKYDE-QHCPKHFHSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 462.58, ALogP 3.03, HBA 4, HBD 3, PSA 116.35, QED 0.37
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(Oc3ccccc3)cc2)c1)C(=O)O
InChIKey: VYRQBJZRNPNASW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor delta expressed in CHO-K1 cells
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 433.5, ALogP 5.07, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): CN1CCN(C2Cn3cccc3Sc3ccccc32)CC1
InChIKey: PUSGNVOFKAPWQM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity which represents concentration giving half-maximal inhibition of [3H]7-OH-DPAT binding to Dopamine receptor D3 in rat tissue homogenate
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 299.44, ALogP 2.94, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): CN1CCN(c2ccc3c(n2)nc(-c2ccc(F)cc2)n3-c2ccnc(NC3CCCC3)n2)CC1
InChIKey: BARFMAOTOPEJFY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human cytochrome P450 2C9
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 472.57, ALogP 4.12, HBA 8, HBD 1, PSA 75, QED 0.47
Compound (SMILES): COc1ccc(C(=O)O)cc1OC
InChIKey: DAUAQNGYDSHRET-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 182.17, ALogP 1.4, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): CN1CCC(O)(c2cn(-c3ccnc(NC4CCCC4)n3)c(-c3cccc(C(F)(F)F)c3)n2)CC1
InChIKey: NTPLIHVIDFWRGV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human cytochrome P450 2C9
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 486.54, ALogP 4.62, HBA 7, HBD 2, PSA 79.1, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3c([nH]c4ccccc34)C2)CC1
InChIKey: IHQJQJGQVPNKSI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for the inhibition of [3H]spiperone binding to striatal membrane Dopamine receptor D2
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 389.5, ALogP 3.74, HBA 4, HBD 1, PSA 48.57, QED 0.74
Compound (SMILES): CCOc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: BXYKBEDSUVJZNR-QFIPXVFZSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 466.56, ALogP 2.6, HBA 5, HBD 3, PSA 125.58, QED 0.35
Compound (SMILES): COc1cccc(-c2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2)c1
InChIKey: SDNGWSCTWDAUBE-QHCPKHFHSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 478.57, ALogP 2.73, HBA 5, HBD 3, PSA 125.58, QED 0.34
Compound (SMILES): O=C(O)C[C@@](O)(C[C@H](O)CCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: NPZOIISFQXTCQN-KDOFPFPSSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibitory activity was tested against rat ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 407.29, ALogP 3.53, HBA 4, HBD 4, PSA 115.06, QED 0.39
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: BKGPGDSCCKKTNT-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor II
Measurement: Ki = 1051 nM (pChEMBL 5.980000019073486)
Descriptors: MW 466.56, ALogP 2.55, HBA 5, HBD 2, PSA 116.79, QED 0.41
Compound (SMILES): CNC(=O)N(O)CC1=Cc2cc(Oc3ccc(F)cc3)ccc2OC1
InChIKey: SOEOWQASEQWFFZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory concentration against human platelet 12-lipoxygenase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 344.34, ALogP 3.42, HBA 4, HBD 2, PSA 71.03, QED 0.66
Compound (SMILES): CCOc1ccc2c(-c3c(-c4cccc(C)n4)nn4c3CCC4)ccnc2c1
InChIKey: SGMXHEIWJQTVMJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 370.46, ALogP 4.81, HBA 5, HBD 0, PSA 52.83, QED 0.52
Compound (SMILES): CN1CCN(C2Cn3cccc3Sc3ccc(F)cc32)CC1
InChIKey: FNXVFVIKVBLUPH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat striatal homogenate
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 317.43, ALogP 3.08, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(O)cc4c3)C2=O)c1
InChIKey: GPOFUALKQOPBLY-FQEVSTJZSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 438.51, ALogP 1.91, HBA 5, HBD 4, PSA 136.58, QED 0.34
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2[nH]c3ccccc3c21
InChIKey: SPBXLWNNWOLJEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was tested for Antagonistic activity against denuded rat aorta
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 417.48, ALogP 5.07, HBA 4, HBD 1, PSA 62.13, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
InChIKey: LHMZQSRTRFVDLD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 9290 nM (pChEMBL 5.03000020980835)
Descriptors: MW 404.5, ALogP 3.9, HBA 6, HBD 0, PSA 77.74, QED 0.52
Compound (SMILES): CCSc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
InChIKey: CXFUMQXKEITWKR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 372.5, ALogP 5.22, HBA 5, HBD 0, PSA 43.6, QED 0.46
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(Cc3ccsc3)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: HNEAWVZXDQKQPL-SANMLTNESA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 548.69, ALogP 4.19, HBA 6, HBD 2, PSA 116.79, QED 0.24
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c1
InChIKey: RMTMXOQMCOBFOY-FQEVSTJZSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 456.95, ALogP 2.86, HBA 4, HBD 3, PSA 116.35, QED 0.39
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccon4)s3)C2=O)c1
InChIKey: UPZCVHMIYOGCHJ-AWEZNQCLSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibition of bovine pancreatic trypsin
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 461.53, ALogP 1.47, HBA 8, HBD 4, PSA 162.61, QED 0.31
Compound (SMILES): CCN([C@H]1CCN(Cc2cccc(C(=N)N)c2)C1=O)S(=O)(=O)c1ccc2ccc(OC)cc2c1
InChIKey: KUYFSDVFEZFXRY-QHCPKHFHSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 480.59, ALogP 2.94, HBA 5, HBD 2, PSA 116.79, QED 0.38
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4cc(C(=N)N)ccc4NC(C)=O)C3=O)cc2c1
InChIKey: XGLNNPQGQSORDQ-DEOSSOPVSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibition of bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 523.62, ALogP 2.51, HBA 6, HBD 3, PSA 145.89, QED 0.31
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc(O)cc2)CCC3)n1
InChIKey: QNZSQJBDZIOEAN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 291.35, ALogP 3.57, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): Cc1nc(O)c(C#N)c2c1CCCC2
InChIKey: UELWLLSJFNZKKZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 188.23, ALogP 1.85, HBA 3, HBD 1, PSA 56.91, QED 0.68
Compound (SMILES): COc1cc(C(=O)O)ccc1O
InChIKey: WKOLLVMJNQIZCI-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins followed by enzyme addition measured after 20 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 168.15, ALogP 1.1, HBA 3, HBD 2, PSA 66.76, QED 0.69
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(Cc3ccccn3)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: XGFMLZFAPRIIRL-MHZLTWQESA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 543.65, ALogP 3.52, HBA 6, HBD 2, PSA 129.68, QED 0.25
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(Cc3cccs3)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: PFOXVVFRJCZIDL-SANMLTNESA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 548.69, ALogP 4.19, HBA 6, HBD 2, PSA 116.79, QED 0.24
Compound (SMILES): CC(C)c1cccc(-c2nn3c(c2-c2ccnc4ccccc24)CCC3)n1
InChIKey: MYNYRQXACWERLQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 354.46, ALogP 5.23, HBA 4, HBD 0, PSA 43.6, QED 0.51
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta transfected in HEK293 cells
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)C2=O)c1
InChIKey: WXZIYNDDAWDJNV-QFIPXVFZSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 464.55, ALogP 2.84, HBA 5, HBD 3, PSA 125.58, QED 0.35
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(Cl)cc4c3)C2=O)c1
InChIKey: HPFDKVVIHIMWJC-FQEVSTJZSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 456.95, ALogP 2.86, HBA 4, HBD 3, PSA 116.35, QED 0.39
Compound (SMILES): CCOC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: BXQUHZRMBBJMQI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor delta expressed in CHO-K1 cells
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 425.4, ALogP 3.68, HBA 4, HBD 2, PSA 84.86, QED 0.64
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(Cc4ccccc4)cc3)C2=O)c1
InChIKey: BENNFWFIHBQCIH-QHCPKHFHSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 462.58, ALogP 2.64, HBA 4, HBD 3, PSA 116.35, QED 0.35
Compound (SMILES): Cc1cccc(-c2n[nH]cc2-c2ccc(O)cc2)n1
InChIKey: YOLJORSLLBNCFO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase growth in mouse fibroblasts (NIH 3T3)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 251.29, ALogP 3.15, HBA 3, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): OCCN1CCN(C2Cn3cccc3Sc3ccc(F)cc32)CC1
InChIKey: YHNPEPCGBKSLOS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat striatal homogenate
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 347.46, ALogP 2.44, HBA 5, HBD 1, PSA 31.64, QED 0.92
Compound (SMILES): Nc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: KMXFOTQAKQWIOA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src tyrosine kinase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 351.8, ALogP 4.08, HBA 6, HBD 4, PSA 104.54, QED 0.41
Compound (SMILES): N=C(N)c1ccc(N)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1
InChIKey: OODAGDGRUVEJKE-KRWDZBQOSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibition of bovine pancreatic trypsin
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 470.58, ALogP 1.76, HBA 7, HBD 4, PSA 155.26, QED 0.23
Compound (SMILES): COc1nccc(-c2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)s2)n1
InChIKey: IPTDWSONQGTYHA-INIZCTEOSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibition of bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 486.58, ALogP 1.58, HBA 8, HBD 3, PSA 151.36, QED 0.32
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccncc4)s3)C2=O)c1
InChIKey: UOAUNXSBPSBSQS-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 60.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 455.57, ALogP 2.17, HBA 6, HBD 3, PSA 129.24, QED 0.37
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1
InChIKey: REXYZGPCWMZGJE-KRWDZBQOSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibition of bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 455.57, ALogP 2.17, HBA 6, HBD 3, PSA 129.24, QED 0.37
Compound (SMILES): COc1ccc(-n2nc3c(N)nc4c(N)cccc4n3c2=O)cc1
InChIKey: JNRCICWEAQCTEH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor expressed in CHO cells by [125I]AB-MECA displacement.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 322.33, ALogP 1.21, HBA 8, HBD 2, PSA 113.46, QED 0.54
Compound (SMILES): Fc1ccc(-c2nn3c(c2-c2ccnc4ccccc24)CCC3)nc1
InChIKey: IKJMJDPMGHFSNH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 330.37, ALogP 4.25, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc(O)c(C(=N)N)c4)C3=O)cc2c1
InChIKey: HWDPXYCOPKIFNO-FQEVSTJZSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibition of bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 468.54, ALogP 1.92, HBA 6, HBD 4, PSA 145.81, QED 0.31
Compound (SMILES): N=C(N)c1ccc(F)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1
InChIKey: BVWKXDHOFZQTMX-KRWDZBQOSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibition of bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 473.56, ALogP 2.31, HBA 6, HBD 3, PSA 129.24, QED 0.36
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccon4)s3)C2=O)c1
InChIKey: GTGQWRBUKGBBTL-HNNXBMFYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibition of bovine pancreatic trypsin
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 445.53, ALogP 1.77, HBA 7, HBD 3, PSA 142.38, QED 0.37
Compound (SMILES): OCCN1CCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: IKILHTNIHYFIHG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat striatal homogenate
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 363.91, ALogP 2.96, HBA 5, HBD 1, PSA 31.64, QED 0.91
Compound (SMILES): CCc1cccc(-c2nn3c(c2-c2ccnc4ccccc24)CCC3)n1
InChIKey: WGALZWWKJHCIBC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 340.43, ALogP 4.67, HBA 4, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(C)(C)CCN3C)cc1
InChIKey: UGHNUUSNQRGYRQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Transcriptional activation in CV-1 cells expressing Retinoid X receptor RXR beta
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 367.45, ALogP 4.2, HBA 5, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): Cc1ccc(-c2c(-c3cccc(C)n3)nn3c2CCC3)cc1
InChIKey: KEEGDIYRIATLIW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.38, ALogP 4.18, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): NC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: FPOBKZCHKXONBB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory concentration against human platelet 12-lipoxygenase
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 312.32, ALogP 3.02, HBA 4, HBD 2, PSA 85.02, QED 0.67
Compound (SMILES): NCCc1c[nH]c2ccc(OCCCCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12
InChIKey: QGKLVQRWDWTTFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 465.55, ALogP 3.48, HBA 6, HBD 2, PSA 117.73, QED 0.27
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: PFMGKNXOXIEXRB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor delta expressed in CHO-K1 cells
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CN1CCCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: MTLBWLDYHWAFEN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat striatal homogenate
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 347.92, ALogP 3.98, HBA 4, HBD 0, PSA 11.41, QED 0.77
Compound (SMILES): CCN1CCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: KVCCOUNQAONHEJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat striatal homogenate
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 347.92, ALogP 3.98, HBA 4, HBD 0, PSA 11.41, QED 0.81
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PJAMNQXPYIKTPE-KRCBVYEFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant KOR expressed in CHO cell membranes incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 599.73, ALogP 1.81, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): CCC(Cc1ccc(OC)c(OCCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: XRWICJKJHIYETJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation activity on human T279M-mutant Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells
Measurement: EC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 396.41, ALogP 4.99, HBA 3, HBD 1, PSA 55.76, QED 0.65
Compound (SMILES): COc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: CNEAVADKWYPXBR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.8, ALogP 4.43, HBA 5, HBD 2, PSA 75.72, QED 0.57
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: OPNAVJJOJBREBM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from Human Adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 374.36, ALogP 2.92, HBA 8, HBD 2, PSA 115.17, QED 0.5
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XIJHWXXXIMEHKW-LJWNLINESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]endomorphin-2 from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 571.68, ALogP 1.19, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): O=C(O)C[C@@](O)(C(=O)O)[C@H](O)C(=O)O
InChIKey: ZMJBYMUCKBYSCP-CVYQJGLWSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: Binding affinity to CPT2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 208.12, ALogP -2.28, HBA 5, HBD 5, PSA 152.36, QED 0.34
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CC1(Br)Br
InChIKey: OIIAXWLRPPDBHW-AHTUAUCYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 526.35, ALogP 8.1, HBA 2, HBD 1, PSA 29.46, QED 0.23
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BXKRONFNAOPLMU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 454.43, ALogP 2.16, HBA 10, HBD 3, PSA 169.54, QED 0.34
Compound (SMILES): CCSC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: LABQGOAHNVOQRG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor delta expressed in CHO-K1 cells
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 441.47, ALogP 4.39, HBA 4, HBD 2, PSA 75.63, QED 0.6
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4cc(C(=N)N)ccc4N)C3=O)cc2c1
InChIKey: YKNCZPHUMLXMOB-QFIPXVFZSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibition of bovine pancreatic trypsin
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 481.58, ALogP 2.14, HBA 6, HBD 3, PSA 142.81, QED 0.27
Compound (SMILES): Fc1ccc(-c2c(-c3cccc(C(F)(F)F)n3)nn3c2CCC3)cc1
InChIKey: JFQHZKYTJUOQDK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.31, ALogP 4.72, HBA 3, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc(F)c(F)c2)CCC3)n1
InChIKey: JQLXLCYSWMVCLC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 311.33, ALogP 4.14, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)ccc4OCC(=O)O)C3=O)cc2c1
InChIKey: LPWNNXLXMMTLKO-NRFANRHFSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibition of bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 526.57, ALogP 1.68, HBA 7, HBD 4, PSA 172.11, QED 0.23
Compound (SMILES): COC(=O)COc1ccc(C(=N)N)cc1CN1CC[C@H](NS(=O)(=O)c2ccc3ccc(OC)cc3c2)C1=O
InChIKey: HHGGWCFPUIXQJD-QFIPXVFZSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibition of bovine pancreatic trypsin
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 540.6, ALogP 1.76, HBA 8, HBD 3, PSA 161.11, QED 0.2
Compound (SMILES): Cl.Cn1cc2c(nc(NC(=O)Nc3ccncc3)n3nc(-c4ccco4)nc23)n1
InChIKey: VMRFIOVYQIWKEF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Human Adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 375.35, ALogP 2.31, HBA 9, HBD 2, PSA 128.06, QED 0.5
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc(F)cc2)CCC3)n1
InChIKey: NBDZLUOYAAVYHF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 293.35, ALogP 4.01, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(N)cc(C(=N)N)c4)C3=O)cc2c1
InChIKey: QYBYIJVOSNTBCB-NRFANRHFSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibition of bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 467.55, ALogP 1.79, HBA 6, HBD 4, PSA 151.6, QED 0.24
Compound (SMILES): N=C(N)c1ccc(N)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccon4)s3)C2=O)c1
InChIKey: JZYCCVRLQKHTCR-HNNXBMFYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibition of bovine pancreatic trypsin
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 460.54, ALogP 1.35, HBA 8, HBD 4, PSA 168.4, QED 0.23
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1
InChIKey: MKXLWSHXRLAPHM-INIZCTEOSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibition of bovine pancreatic trypsin
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 471.56, ALogP 1.88, HBA 7, HBD 4, PSA 149.47, QED 0.31
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CS2
InChIKey: JPFUTCKBWPEHMJ-JLHYYAGUSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation in CV-1 cells expressing RAR-gamma receptor
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 324.45, ALogP 5.33, HBA 2, HBD 1, PSA 37.3, QED 0.78