lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CC/N=C(/N)N[N+](=O)[O-])N(O)C=O
InChIKey: FAEZTVRCESNVJN-NCOADZHNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 528.64, ALogP 1.37, HBA 9, HBD 5, PSA 205.18, QED 0.05
Compound (SMILES): CCCCCCOc1ccc(C(=N)NO)cc1
InChIKey: FQNPEJUAXSAVMQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 236.31, ALogP 2.95, HBA 3, HBD 3, PSA 65.34, QED 0.29
Compound (SMILES): N/C(=N/CCC[C@H](NC(=O)[C@H](CC1CCCCC1)[C@H](C1CC1)N(O)C=O)C(=O)Nc1nccs1)N[N+](=O)[O-]
InChIKey: HZRAYMWLJLWNAA-QYZOEREBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 552.66, ALogP 1.66, HBA 9, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): CCCN(C/C=C/I)C1COc2ccc(O)cc2C1
InChIKey: HDSARMPSJMIESZ-ZZXKWVIFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Tested for the inhibitory activity against sigma receptor rat cerebellar
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 373.23, ALogP 3.36, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@H](CNCc1ccccc1)CC2
InChIKey: USCDQJSWUSGRCX-NTISSMGPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human Dopamine receptor D2 (hD2) using [3H]spiperone radioligand.
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 269.34, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCC/N=C(/N)NS(C)(=O)=O)C(=O)Nc1nccs1)N(O)C=O
InChIKey: ZLIOUDYFRDHHSM-IKGGRYGDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 547.7, ALogP 0.89, HBA 9, HBD 5, PSA 196.18, QED 0.05
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CC/N=C(/N)N[N+](=O)[O-])[C@H](C)N(O)C=O
InChIKey: HUBNMJYLBBXLHV-BARDWOONSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 500.58, ALogP 0.59, HBA 9, HBD 5, PSA 205.18, QED 0.06
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCc1ccccc1)CC2
InChIKey: USCDQJSWUSGRCX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human Dopamine receptor D2 (hD2) using [3H]spiperone radioligand.
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 269.34, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): O=C(O)C(=O)O.Oc1cc2c(cc1Cl)CCC(CNCc1ccccc1)O2
InChIKey: GOHZILRCASNQHS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity in humans to Dopamine receptor D2 expressed in CHO cells was determined using the agonist [3H]-spiperone.
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 303.79, ALogP 3.53, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): COc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
InChIKey: MKEGUJPBCIXABO-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 244.34, ALogP 2.81, HBA 2, HBD 1, PSA 28.26, QED 0.9
Compound (SMILES): C/C(CC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)=N\O
InChIKey: BBTANPTXEJOKGM-OEAKJJBVSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type 2 from human BPH tissue at 210 nM of testosterone
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 343.51, ALogP 5.37, HBA 3, HBD 1, PSA 49.66, QED 0.42
Compound (SMILES): CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C/C=N/O)CCC12
InChIKey: GVLIGTLAUZUYFV-WSDLNYQXSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type 2 from human BPH tissue at 210 nM of testosterone
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 329.48, ALogP 4.98, HBA 3, HBD 1, PSA 49.66, QED 0.44
Compound (SMILES): O=C([O-])COc1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
InChIKey: DPECFBBZFTXROT-JIDHJSLPSA-M
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from cloned human PGI2 receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 465.55, ALogP 6.9, HBA 4, HBD 1, PSA 72.56, QED 0.31
Compound (SMILES): C/C(CC1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C)=N\O
InChIKey: FEMIUPGALVTKAK-YDZHTSKRSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Human steroid 5-alpha-reductase type II expressed in HEK293 cells
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 357.49, ALogP 4.55, HBA 4, HBD 1, PSA 66.73, QED 0.45
Compound (SMILES): CNC(=O)c1c(SSc2c(C(=O)NC)c3ccccc3n2C)n(C)c2ccccc12
InChIKey: XUXNEGDCCYQQNC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFr) using peptide substrate
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 438.58, ALogP 4.19, HBA 6, HBD 2, PSA 68.06, QED 0.46
Compound (SMILES): C[N+](C)(C)CC#CCOC(=O)c1cccc(Cl)c1
InChIKey: HGVRINLIZKXTQO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB) as radioligand in human cloned Muscarinic acetylcholine receptor M4
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 266.75, ALogP 2.21, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): COc1nsnc1OCCCCCCCCCCCCOc1nsnc1C1=CCCN(C)C1
InChIKey: JETRJUTXVVSGTR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Compound was tested for binding inhibition of [3H](R)-QNB to Muscarinic acetylcholine receptor M3 expressed in A9 L cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 495.72, ALogP 5.48, HBA 10, HBD 0, PSA 82.49, QED 0.27
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](CCC/N=C(/N)NS(C)(=O)=O)C(=O)Nc1nccs1)[C@H](C(C)C)N(O)C=O
InChIKey: YBQLENDMILTZBB-IKGGRYGDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 547.7, ALogP 0.75, HBA 9, HBD 5, PSA 196.18, QED 0.05
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)Nc1nccs1)[C@H](Cc1ccccc1)N(O)C=O
InChIKey: HDTMIVHMPQVMJD-AABGKKOBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 562.65, ALogP 1.56, HBA 9, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CN(CC4CC4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: HMHMTFRLVFSEQY-DQEYMECFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 488.59, ALogP 3.91, HBA 6, HBD 3, PSA 103.79, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)NO)CCCN3C)cc2)c2ccccc2n1
InChIKey: RJSKOAOWDAMMHR-GMAHTHKFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 448.52, ALogP 3.28, HBA 6, HBD 3, PSA 103.79, QED 0.4
Compound (SMILES): O=C(NO)[C@H]1CN(C(=O)C2CC2)CC[C@@H]1C(=O)Nc1ccc(Oc2ccnc3ccccc23)cc1
InChIKey: SXUMCLTUZSYGJQ-FPOVZHCZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 474.52, ALogP 3.35, HBA 6, HBD 3, PSA 120.86, QED 0.37
Compound (SMILES): O=C(NO)[C@H]1CN(C(=O)C2CC2)CC[C@@H]1C(=O)Nc1ccc(COc2ccnc3ccccc23)cc1
InChIKey: KCZGFJPNYDYQHF-UNMCSNQZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 488.54, ALogP 3.13, HBA 6, HBD 3, PSA 120.86, QED 0.35
Compound (SMILES): N/C(=N/CCC[C@H](NC(=O)[C@H](CC1CCCCC1)[C@H](CCC(F)(F)F)N(O)C=O)C(=O)Nc1nccs1)N[N+](=O)[O-]
InChIKey: JLPMPXKOGZSSRK-SQNIBIBYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 608.64, ALogP 2.59, HBA 9, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2csc3ccccc23)CC1
InChIKey: VFVYVWQENQPQHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity at 5-hydroxytryptamine 2 receptor (For ketanserin = Ki(nM)= 0.7+/-0.09)
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.51, ALogP 4.3, HBA 5, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): Cc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: NOQJBXPAMJLUSS-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 236.27, ALogP 3.77, HBA 2, HBD 0, PSA 30.21, QED 0.64
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3ccc(C#N)s3)cc21
InChIKey: LSOBAHZDRVSYKZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) in T47D human breast cancer cell line
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 280.4, ALogP 4.89, HBA 3, HBD 1, PSA 35.82, QED 0.81
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3ccc([N+](=O)[O-])s3)cc21
InChIKey: DCFLRZWZJAAAGE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Cross-reactivity as binding to human androgen receptor (hAR)
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 300.38, ALogP 4.93, HBA 4, HBD 1, PSA 55.17, QED 0.63
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCCCCCCCCCC(=O)Nc3ccc4c(c3)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C4)ccc2N1C
InChIKey: QZVQSVZEEJEZSI-YXRKCGNLSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Binding affinity for human PKC beta-1
Measurement: Kd = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 777.06, ALogP 5.93, HBA 8, HBD 6, PSA 163.34, QED 0.1
Compound (SMILES): O=C(CCNC(=O)c1ccccc1)OC(=O)CCNC(=O)c1ccccc1
InChIKey: CNDRARDTWAJOKU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against porcine pancreatic trypsin (TRP)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 368.39, ALogP 1.7, HBA 5, HBD 2, PSA 101.57, QED 0.55
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
InChIKey: RPYWXZCFYPVCNQ-RVDMUPIBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to nicotinic acetylcholine receptor alpha4-beta2 from rat cerebral cortex
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 308.38, ALogP 3.77, HBA 4, HBD 0, PSA 43.71, QED 0.86
Compound (SMILES): COc1cc(C[C@@H](C)N)c(OC)cc1I
InChIKey: BGMZUEKZENQUJY-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro relative agonist activity against 5-hydroxytryptamine 2A using PI assay in rat vascular smooth muscle cells
Measurement: EC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 321.16, ALogP 2.2, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CC1Cn2c(O)nc3cccc(c32)CN1
InChIKey: GTNCOIIPIKEYMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with K101E (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 203.25, ALogP 1.23, HBA 4, HBD 2, PSA 50.08, QED 0.68
Compound (SMILES): Fc1ccc([Si]2(c3ccc(F)cc3)CCC(N3CCN(c4ccccc4)CC3)C2)cc1
InChIKey: SUBRNIMHHUWIJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor in rat cortical membranes using [3H]ketanserin as radioligand
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 434.61
Compound (SMILES): NC1CCc2ccc(O)cc2C1
InChIKey: VIYAPIMIOKKYNF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]N-0437 binding on Dopamine receptor D2L of CHO K-1 cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 163.22, ALogP 1.21, HBA 2, HBD 2, PSA 46.25, QED 0.6
Compound (SMILES): O[C@@H]1[C@H](NC[C@@H]2COc3ccccc3O2)CC[C@H]1Oc1ccccc1
InChIKey: STBHTUOPFMOXDX-XNFNUYLZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat brain Dopamine receptor D2
Measurement: Ki = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 341.41, ALogP 2.39, HBA 5, HBD 2, PSA 59.95, QED 0.87
Compound (SMILES): O[C@H]1[C@@H](NC[C@@H]2COc3ccccc3O2)CC[C@@H]1Oc1ccccc1
InChIKey: STBHTUOPFMOXDX-LPWQTFTOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat brain Dopamine receptor D2
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 341.41, ALogP 2.39, HBA 5, HBD 2, PSA 59.95, QED 0.87
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)OC(C1CC1)C=C2
InChIKey: HWJPWWYTGBZDEG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 354.41, ALogP 2.43, HBA 7, HBD 2, PSA 105.51, QED 0.85
Compound (SMILES): CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3
InChIKey: YLXDSYKOBKBWJQ-LBPRGKRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.35, ALogP 2.57, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCOCC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: QNIMLRHYPMIYSE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated mouse Platelet-derived growth factor protein.
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 522.65, ALogP 4.37, HBA 8, HBD 3, PSA 109.87, QED 0.36
Compound (SMILES): O[C@@H]1[C@H](NC[C@H]2COc3ccccc3O2)CC[C@H]1Oc1ccccc1
InChIKey: STBHTUOPFMOXDX-LNKGRISISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat brain Dopamine receptor D2
Measurement: Ki = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 341.41, ALogP 2.39, HBA 5, HBD 2, PSA 59.95, QED 0.87
Compound (SMILES): O[C@H]1[C@@H](NC[C@H]2COc3ccccc3O2)CC[C@@H]1Oc1ccccc1
InChIKey: STBHTUOPFMOXDX-FVCZOJIISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat brain Dopamine receptor D2
Measurement: Ki = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 341.41, ALogP 2.39, HBA 5, HBD 2, PSA 59.95, QED 0.87
Compound (SMILES): COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
InChIKey: YREYEVIYCVEVJK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.45, ALogP 2.99, HBA 5, HBD 1, PSA 83.09, QED 0.49
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)Oc1ccccc1N=C3c1ccc(C(=O)O)cc1
InChIKey: VHWRWWJQWCDHLB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Synergistic activity towards retinoid X receptor-gamma
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 425.53, ALogP 7.01, HBA 3, HBD 1, PSA 58.89, QED 0.38
Compound (SMILES): COc1cc2cccc(OC)c(=O)c2c(OC)c1OC
InChIKey: ZEEDZJJOWWIIFH-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Antagonist activity at TLR1/2 in mouse RAW264.7 cells assessed as inhibition of Pam3CSK4-induced receptor activation by measuring NO production after 24 hrs
Measurement: IC50 = 39910 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.29, ALogP 2.23, HBA 5, HBD 0, PSA 53.99, QED 0.86
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)Sc1ccccc1N=C3c1ccc(C(=O)O)cc1
InChIKey: PFGCWQPTOKPRRK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Synergistic activity towards retinoid X receptor-gamma
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 441.6, ALogP 7.37, HBA 3, HBD 1, PSA 49.66, QED 0.35
Compound (SMILES): CCCN1C=CC(C)=C2C(=O)NC(N)N=C21
InChIKey: YWSKAQWSPONVPP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Tested for the apparent dissociation constant for binding of compound to binary NADPH complex with chicken dihydrofolate reductase using equation 4
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 220.28, ALogP 0.31, HBA 4, HBD 2, PSA 70.72, QED 0.7
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KSAGKPZDJHLHBS-AWSJBNSNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 869.98, ALogP -0.11, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
InChIKey: HJLSLZFTEKNLFI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.28, ALogP 0.53, HBA 6, HBD 0, PSA 95.1, QED 0.56
Compound (SMILES): CC1=C2C(=O)NC(N)N=C2N(CC(C)C)C=C1
InChIKey: JFHPIYDRBRORCK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for the apparent dissociation constant for binding of compound to binary NADPH complex with human dihydrofolate reductase using equation 4
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 234.3, ALogP 0.56, HBA 4, HBD 2, PSA 70.72, QED 0.73
Compound (SMILES): COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12
InChIKey: OKGPFTLYBPQBIX-CQSZACIVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 406.44, ALogP 2.13, HBA 5, HBD 1, PSA 95.6, QED 0.53
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCCCC1
InChIKey: OECXRJKGMSAVLR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+/-)-pentazocine from sigma 1 receptor in rat whole brain
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 287.45, ALogP 4.38, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): N[C@H](Cc1c([Se][Se]c2[nH]c3ccccc3c2C[C@H](N)C(=O)NCc2ccccc2)[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: NHZUIHJUVWDGGV-RNPORBBMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFr)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 742.64
Compound (SMILES): CCCN1C(C)=CC=C2C(=O)NC(N)N=C21
InChIKey: AAAKPBKWFMPTSQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for the apparent dissociation constant for binding of compound to binary NADPH complex with human dihydrofolate reductase using equation 4
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 220.28, ALogP 0.31, HBA 4, HBD 2, PSA 70.72, QED 0.7
Compound (SMILES): Cc1cn(C/C=C/COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: BHMZJUVAVWRNLN-VAWYXSNFSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory activity against HSV-1 Thymidine kinase in OST-TK-/HSV-1 TK+ cell line in combination with gancicclovir
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 438.53, ALogP 4.41, HBA 4, HBD 1, PSA 64.09, QED 0.33
Compound (SMILES): N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GHZHWDWADLAOIQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional potency (EC50) at Human estrogen receptor Beta
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 2, PSA 64.25, QED 0.87
Compound (SMILES): COc1ccc2[nH]cc(C[C@@H]3CCCN3C)c2c1
InChIKey: MKEGUJPBCIXABO-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was tested for binding affinity using [3H]MDL-100,907 at 5-hydroxytryptamine 2A receptor sites in rat cortical homogenate.
Measurement: Ki > 9400 nM (pChEMBL 5.0269999504089355)
Descriptors: MW 244.34, ALogP 2.81, HBA 2, HBD 1, PSA 28.26, QED 0.9
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIKey: YAEIKQDHLCFGAA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against Thrombin.
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 432.5, ALogP 0.46, HBA 6, HBD 4, PSA 151.44, QED 0.26
Compound (SMILES): CCOC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C(=N)S)cc1
InChIKey: YFHANJZAFYUYQQ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory activity against plasma kallikrein
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 491.6, ALogP 0.79, HBA 7, HBD 6, PSA 175.29, QED 0.12
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)Cc1ccccc1N=C3c1ccc(C(=O)O)cc1
InChIKey: HCPMHAXDEBOVBE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Synergistic activity towards retinoid X receptor-gamma
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 423.56, ALogP 6.81, HBA 2, HBD 1, PSA 49.66, QED 0.39
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CN1CCc3ccccc3C1)CC2
InChIKey: USVQLBNHBWWMGD-GMUIIQOCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at human Dopamine receptor D3 (hD3) using [3H]spiperone radioligand.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 295.38, ALogP 3.14, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): N=C(N)c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc(C(=N)N)cc2)C(=O)O)cc1
InChIKey: MREBMJAXNFLJHN-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against Trypsin.
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 446.49, ALogP -0.65, HBA 6, HBD 7, PSA 212.31, QED 0.18
Compound (SMILES): CCOC(=O)C(Cc1ccc(C(=N)N)cc1)NC(=O)CNS(=O)(=O)c1ccc(C(=N)S)cc1
InChIKey: XUBBHZIMNINHAR-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against Trypsin.
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 491.6, ALogP 0.79, HBA 7, HBD 6, PSA 175.29, QED 0.12
Compound (SMILES): CCOC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C(=N)N)cc1
InChIKey: PQBCMKLFEMRYGK-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory activity against plasma kallikrein
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 474.54, ALogP -0.18, HBA 7, HBD 6, PSA 201.31, QED 0.15
Compound (SMILES): CCOC(=O)C(Cc1ccc(C(=N)N)cc1)NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1
InChIKey: CMUBVICFNAQVEP-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against Trypsin.
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 457.51, ALogP 0.41, HBA 7, HBD 4, PSA 175.23, QED 0.23
Compound (SMILES): CCOC(=O)C(Cc1ccc(C(=N)N)cc1)NC(=O)CNS(=O)(=O)c1ccc(C(=N)N)cc1
InChIKey: RHXBSZXVGSHOPS-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory activity against plasma kallikrein
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 474.54, ALogP -0.18, HBA 7, HBD 6, PSA 201.31, QED 0.15
Compound (SMILES): O=C(O)C(=O)O.Oc1cc2c(cc1Cl)CC[C@@H](CNCc1ccccc1)O2
InChIKey: GOHZILRCASNQHS-UQKRIMTDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at human Dopamine receptor D3 (hD3) using [3H]spiperone radioligand.
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 303.79, ALogP 3.53, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): O=C(O)C(=O)O.Oc1cc2c(cc1Cl)CC[C@H](CNCc1ccccc1)O2
InChIKey: GOHZILRCASNQHS-PFEQFJNWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at human Dopamine receptor D3 (hD3) using [3H]spiperone radioligand.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 303.79, ALogP 3.53, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CC(=O)/C(C)=N\O
InChIKey: FSEUPUDHEBLWJY-HYXAFXHYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 101.11, ALogP 0.43, HBA 3, HBD 1, PSA 49.66, QED 0.3
Compound (SMILES): CCOC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1
InChIKey: KKUDJWAGBDOUJA-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory activity against plasma kallikrein
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 457.51, ALogP 0.41, HBA 7, HBD 4, PSA 175.23, QED 0.23
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CO2
InChIKey: GEOKEKDIFTYNMR-UQKRIMTDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at human Dopamine receptor D3 (hD3) using [3H]spiperone radioligand.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 271.32, ALogP 2.32, HBA 4, HBD 2, PSA 50.72, QED 0.9
Compound (SMILES): CCCN1C=CC=C2C(=O)NC(N)N=C21
InChIKey: GMLQXCJLQFOMRX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for the apparent dissociation constant for binding of compound to binary NADPH complex with human dihydrofolate reductase using equation 4
Measurement: Kd = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 206.25, ALogP -0.08, HBA 4, HBD 2, PSA 70.72, QED 0.66
Compound (SMILES): C/C(=N/O)[C@H]1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
InChIKey: WGIMTKVWTJMLDA-YAUGWMLNSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type 2 from human BPH tissue at 210 nM of testosterone
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 329.48, ALogP 4.98, HBA 3, HBD 1, PSA 49.66, QED 0.42
Compound (SMILES): CN1CCC=C(c2nsnc2OCCOCCOCCOCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: NHUURXLCGOCXHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Compound was tested for binding inhibition of [3H](R)-QNB to Muscarinic acetylcholine receptor M3 expressed in A9 L cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 552.72, ALogP 2.33, HBA 13, HBD 0, PSA 104.19, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCC(Oc2cccc3ccccc23)c2ccsc2)CC1
InChIKey: FCNUZSYKUANYNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Affinity at 5-hydroxytryptamine 3 receptor from rat frontal cortex using [3H]granisetron as radioligand (For granisetron = Ki(nM)=0.3+/-0.01)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.63, ALogP 6.24, HBA 5, HBD 0, PSA 24.94, QED 0.31
Compound (SMILES): CCN(CC)c1cc(C)nc2ncnn12
InChIKey: GSNOZLZNQMLSKJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.26, ALogP 1.28, HBA 5, HBD 0, PSA 46.32, QED 0.76
Compound (SMILES): CCCN(C/C=C/I)C1COc2c(O)cccc2C1
InChIKey: ONVPKPUWGYFERX-QPJJXVBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Tested for the inhibitory activity against sigma receptor rat cerebellar
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.23, ALogP 3.36, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CC2
InChIKey: USCDQJSWUSGRCX-PKLMIRHRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from low-affinity state of human dopamine D2S receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 269.34, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CN1CCc3ccccc3C1)CC2
InChIKey: USVQLBNHBWWMGD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Compound was tested to inhibit Dopa accumulation in Dopamine receptor D3 at 10 mg/kg, sc
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 295.38, ALogP 3.14, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): N=C(N)c1ccc(S(=O)(=O)NCC(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)O)cc1
InChIKey: ALBBEOUDFZPYNJ-UHFFFAOYSA-N
Target: Tryptase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRR2
Assay: Inhibitory concentration against Tryptase.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 446.49, ALogP -0.65, HBA 6, HBD 7, PSA 212.31, QED 0.18
Compound (SMILES): NC(Cc1c(SSc2[nH]c3ccccc3c2CC(N)C(=O)NCc2ccccc2)[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: MCNYLFAPBYIPPD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of platelet-derived growth factor receptor (PDGFr) autophosphorylation
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 648.86, ALogP 5.82, HBA 6, HBD 6, PSA 141.82, QED 0.09
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@H](CN1CCc3ccccc3C1)CC2
InChIKey: USVQLBNHBWWMGD-FERBBOLQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at human Dopamine receptor D3 (hD3) using [3H]spiperone radioligand.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 295.38, ALogP 3.14, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CCCN(C/C=C/I)C1CCc2c(O)cccc2C1
InChIKey: LYFXQSOWXVVQIV-RUDMXATFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Tested for the inhibitory activity against sigma receptor rat cerebellar
Measurement: Ki = 1238 nM (pChEMBL 5.909999847412109)
Descriptors: MW 371.26, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCN(C/C=C/I)C1CCc2cc(O)ccc2C1
InChIKey: AQKFTLWWZGTUKW-FPYGCLRLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Tested for the inhibitory activity against sigma receptor rat cerebellar
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 371.26, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCCCCOc1ccc(C(=N)NO)cc1
InChIKey: FQNPEJUAXSAVMQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 236.31, ALogP 2.95, HBA 3, HBD 3, PSA 65.34, QED 0.29
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@H](CNCc1ccccc1)CC2
InChIKey: USCDQJSWUSGRCX-NTISSMGPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at human Dopamine receptor D3 (hD3) using [3H]spiperone radioligand.
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 269.34, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCc1ccccc1)CC2
InChIKey: USCDQJSWUSGRCX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at human Dopamine receptor D3 (hD3) using [3H]spiperone radioligand.
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 269.34, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): O=C(O)C(=O)O.Oc1cc2c(cc1Cl)CCC(CNCc1ccccc1)O2
InChIKey: GOHZILRCASNQHS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity in human Dopamine receptor D3 expressed in CHO cells was determined using the agonist [3H]spiperone.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 303.79, ALogP 3.53, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): COc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
InChIKey: MKEGUJPBCIXABO-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60484
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 244.34, ALogP 2.81, HBA 2, HBD 1, PSA 28.26, QED 0.9
Compound (SMILES): CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C/C=N/O)CCC12
InChIKey: GVLIGTLAUZUYFV-WSDLNYQXSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of Human steroid 5-alpha-reductase type I expressed in HEK293 cells
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 329.48, ALogP 4.98, HBA 3, HBD 1, PSA 49.66, QED 0.44
Compound (SMILES): O=C([O-])COc1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
InChIKey: DPECFBBZFTXROT-JIDHJSLPSA-M
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of [3H]PGE-2 binding to human prostanoid EP3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 465.55, ALogP 6.9, HBA 4, HBD 1, PSA 72.56, QED 0.31
Compound (SMILES): CNC(=O)c1c(SSc2c(C(=O)NC)c3ccccc3n2C)n(C)c2ccccc12
InChIKey: XUXNEGDCCYQQNC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration compound against EFGR tyrosine kinase obtained from plasma membrane vesicles from cultured A431 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 438.58, ALogP 4.19, HBA 6, HBD 2, PSA 68.06, QED 0.46
Compound (SMILES): Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: AFNXATANNDIXLG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Amp C beta-Lactamase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.76, ALogP 6.52, HBA 3, HBD 0, PSA 17.82, QED 0.47
Compound (SMILES): COc1nsnc1OCCCCCCCCCCCCOc1nsnc1C1=CCCN(C)C1
InChIKey: JETRJUTXVVSGTR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Compound was tested for binding inhibition of [3H](R)-QNB to Muscarinic acetylcholine receptor M4 expressed in A9 L cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 495.72, ALogP 5.48, HBA 10, HBD 0, PSA 82.49, QED 0.27
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)NO)CCCN3C)cc2)c2ccccc2n1
InChIKey: RJSKOAOWDAMMHR-GMAHTHKFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 448.52, ALogP 3.28, HBA 6, HBD 3, PSA 103.79, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2csc3ccccc23)CC1
InChIKey: VFVYVWQENQPQHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Affinity at 5-hydroxytryptamine 3 receptor (For granisetron = Ki (nM)=0.3+/-0.01)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.51, ALogP 4.3, HBA 5, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): Cc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: NOQJBXPAMJLUSS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 236.27, ALogP 3.77, HBA 2, HBD 0, PSA 30.21, QED 0.64
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3ccc(C#N)s3)cc21
InChIKey: LSOBAHZDRVSYKZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Cross-reactivity as binding to human androgen receptor (hAR)
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 280.4, ALogP 4.89, HBA 3, HBD 1, PSA 35.82, QED 0.81
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCCCCCCCCCC(=O)Nc3ccc4c(c3)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C4)ccc2N1C
InChIKey: QZVQSVZEEJEZSI-YXRKCGNLSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Binding affinity for human Protein kinase C gamma with [Ca2+]
Measurement: Kd = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 777.06, ALogP 5.93, HBA 8, HBD 6, PSA 163.34, QED 0.1
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
InChIKey: RPYWXZCFYPVCNQ-RVDMUPIBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR
Measurement: Kd = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 308.38, ALogP 3.77, HBA 4, HBD 0, PSA 43.71, QED 0.86
Compound (SMILES): COc1cc(C[C@@H](C)N)c(OC)cc1I
InChIKey: BGMZUEKZENQUJY-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant against cloned human 5-hydroxytryptamine 2A receptor using with [125I]- DOI radioligand
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 321.16, ALogP 2.2, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CC1Cn2c(O)nc3cccc(c32)CN1
InChIKey: GTNCOIIPIKEYMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with K103N (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 203.25, ALogP 1.23, HBA 4, HBD 2, PSA 50.08, QED 0.68
Compound (SMILES): Fc1ccc([Si]2(c3ccc(F)cc3)CCC(N3CCN(c4ccccc4)CC3)C2)cc1
InChIKey: SUBRNIMHHUWIJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor in rat cortical membranes using [3H]ketanserin as radioligand
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.61
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)OC(C1CC1)C=C2
InChIKey: HWJPWWYTGBZDEG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR F98Y mutant by MTS assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 354.41, ALogP 2.43, HBA 7, HBD 2, PSA 105.51, QED 0.85
Compound (SMILES): CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3
InChIKey: YLXDSYKOBKBWJQ-LBPRGKRZSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to human MT2 expressed in CHO cells
Measurement: Ki = 0.112 nM (pChEMBL 9.949999809265137)
Descriptors: MW 259.35, ALogP 2.57, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCOCC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: QNIMLRHYPMIYSE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated avian c-Src protein.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 522.65, ALogP 4.37, HBA 8, HBD 3, PSA 109.87, QED 0.36
Compound (SMILES): COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
InChIKey: YREYEVIYCVEVJK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.45, ALogP 2.99, HBA 5, HBD 1, PSA 83.09, QED 0.49
Compound (SMILES): COc1cc2cccc(OC)c(=O)c2c(OC)c1OC
InChIKey: ZEEDZJJOWWIIFH-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Competitive inhibition of TLR1/2 (unknown origin) expressed in baculovirus infected Sf9 insect cells in presence of rhodamine-labeled Pam3CSK4 by fluorescence anisotropic analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 276.29, ALogP 2.23, HBA 5, HBD 0, PSA 53.99, QED 0.86
Compound (SMILES): CCCN1C=CC(C)=C2C(=O)NC(N)N=C21
InChIKey: YWSKAQWSPONVPP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Tested for the apparent dissociation constant for binding of compound to ternary NADPH complex with chicken dihydrofolate reductase using equation 4
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 220.28, ALogP 0.31, HBA 4, HBD 2, PSA 70.72, QED 0.7
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KSAGKPZDJHLHBS-AWSJBNSNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 869.98, ALogP -0.11, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
InChIKey: HJLSLZFTEKNLFI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.28, ALogP 0.53, HBA 6, HBD 0, PSA 95.1, QED 0.56
Compound (SMILES): CC1=C2C(=O)NC(N)N=C2N(CC(C)C)C=C1
InChIKey: JFHPIYDRBRORCK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for the apparent dissociation constant for binding of compound to ternary NADPH complex with human dihydrofolate reductase using equation 4
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 234.3, ALogP 0.56, HBA 4, HBD 2, PSA 70.72, QED 0.73
Compound (SMILES): COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12
InChIKey: OKGPFTLYBPQBIX-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 406.44, ALogP 2.13, HBA 5, HBD 1, PSA 95.6, QED 0.53
Compound (SMILES): N[C@H](Cc1c([Se][Se]c2[nH]c3ccccc3c2C[C@H](N)C(=O)NCc2ccccc2)[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: NHZUIHJUVWDGGV-RNPORBBMSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of Platelet-derived growth factor receptor beta (PDGFr)
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 742.64
Compound (SMILES): CCCN1C(C)=CC=C2C(=O)NC(N)N=C21
InChIKey: AAAKPBKWFMPTSQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for the apparent dissociation constant for binding of compound to ternary NADPH complex with human dihydrofolate reductase using equation 4
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 220.28, ALogP 0.31, HBA 4, HBD 2, PSA 70.72, QED 0.7
Compound (SMILES): Cc1cn(C/C=C/COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: BHMZJUVAVWRNLN-VAWYXSNFSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory activity against HSV-1 Thymidine kinase in OST-TK-/HSV-1 TK+ cell line in combination with BVAraU
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 438.53, ALogP 4.41, HBA 4, HBD 1, PSA 64.09, QED 0.33
Compound (SMILES): N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GHZHWDWADLAOIQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in U2OS cells coexpressing pCMX-hSRC3 assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 2, PSA 64.25, QED 0.87
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIKey: YAEIKQDHLCFGAA-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against Trypsin.
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 432.5, ALogP 0.46, HBA 6, HBD 4, PSA 151.44, QED 0.26