lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: LRRDBQACGOYDLN-LUAWRHEFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.75, ALogP 3.1, HBA 5, HBD 0, PSA 34.48, QED 0.78
Compound (SMILES): O=C(C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCC(=O)NCCNS(=O)(=O)N1CCOCC1)NO
InChIKey: YALGTTXMUHXKRY-VPUSJEBWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory constant against matrix metalloprotease-3
Measurement: Ki = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 701.29, ALogP 1.42, HBA 8, HBD 6, PSA 195.27, QED 0.07
Compound (SMILES): O=C(O)C[C@@H](CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
InChIKey: ZKISXIXLRWGPKA-SXOMAYOGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the Collagenase enzyme was determined from purified NSO cells.
Measurement: Ki = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 492.66, ALogP 4.91, HBA 3, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2OC)cc1OC
InChIKey: SSXJHQZOHUYEGD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells using rhodamine 123 staining by flow cytometry
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 432.43, ALogP 3.52, HBA 9, HBD 0, PSA 94.82, QED 0.53
Compound (SMILES): O=C1NCN(c2cccc(Cl)c2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIKey: UGFJOKRDBOWDIA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]naloxone from human kappa opioid receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 417.94, ALogP 4.52, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1
InChIKey: HHGPYJLEJGNWJA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells using rhodamine 123 staining by flow cytometry
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.35, ALogP 3.2, HBA 7, HBD 1, PSA 87.36, QED 0.75
Compound (SMILES): COc1ccc(C(OCCN2CCCC(C(=O)O)C2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIKey: WARULQPHNNRCJG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibitory activity against human sodium and chloride dependent GABA transporter 3
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.59, ALogP 4.81, HBA 5, HBD 1, PSA 68.23, QED 0.42
Compound (SMILES): CN(C)CCOC1(c2ccccc2)CC2CCC1(C)C2(C)C
InChIKey: QOBGWWQAMAPULA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibitory activity against human sodium and chloride dependent GABA transporter 3
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 301.47, ALogP 4.31, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCNCC1
InChIKey: UPTYCYWTFGTCCG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.35, ALogP 0.83, HBA 4, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: SQVFGSDZEHNBTN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-2-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 323.31, ALogP 2.58, HBA 4, HBD 2, PSA 105.1, QED 0.33
Compound (SMILES): O=C1CC(c2ccccc2O)Oc2ccccc21
InChIKey: KZKWCKFDCPVDFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 240.26, ALogP 3.1, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): O=C1c2cc(Br)ccc2-n2c1nc1ccccc1c2=O
InChIKey: INPHXCCBDRGBRF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of recombinant human IDO2 expressed in human U87MG cells assessed as reduction in kynurenine formation using L-tryptophan as substrate after 6 hrs by spectrophotometry
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 327.14, ALogP 2.69, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1ccc(I)cc1-2
InChIKey: HLVZKTWDLVFUCG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in Candida albicans
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 339.14, ALogP 2.13, HBA 4, HBD 2, PSA 72.03, QED 0.72
Compound (SMILES): COc1c(I)cc(CC2NCCc3cc(O)c(O)cc32)cc1I
InChIKey: CCQIDZRURGYWNQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for human Beta-1 adrenergic receptor expressed in CHO cells by radioligand competition binding assays using [125I]iodocyanopindolol (ICYP).) PR = potency ratio relative to TMQ
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 537.13, ALogP 3.75, HBA 4, HBD 3, PSA 61.72, QED 0.41
Compound (SMILES): C[C@@H](NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1
InChIKey: VCKKJKQZHHPPDR-LLVKDONJSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Inhibition of [3H]flumazenil binding to rat alpha-5-beta-3-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 337.34, ALogP 3.14, HBA 4, HBD 2, PSA 105.1, QED 0.32
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccccc2)c(OC)c1
InChIKey: ZRDCNUALRUCCPA-DHZHZOJOSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 268.31, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): Cc1[nH]c2ncnc(Nc3cccc(Br)c3)c2c1C
InChIKey: FCNOOCZWZIUGIT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated tyrosine phosphorylation in A431 cells expressing EGF-R
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 317.19, ALogP 4.08, HBA 3, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): Nc1nc(O)c2c(ccc3ccc(Br)cc32)n1
InChIKey: GTCLUWHIGIAUGO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in Candida albicans
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 290.12, ALogP 2.83, HBA 4, HBD 2, PSA 72.03, QED 0.62
Compound (SMILES): COc1ccc(-c2oc3cc(OC)cc(OC)c3c(=O)c2OC)c(OC)c1
InChIKey: KPJGABLCRGWDRB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of p-glycoprotein (unknown origin) expressed in human A2780Adr cells assessed as calcein-AM accumulation preincubated for 30 mins before calcein-AM addition measured up to 90 mins by fluorescence assay
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 372.37, ALogP 3.5, HBA 7, HBD 0, PSA 76.36, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)C(=O)c1nc3ccccc3c(=O)n1-2
InChIKey: DSZRZFCUYHAAAE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Non-competitive inhibition of recombinant human C-terminal His6-tagged IDO2 (14-420 residues) expressed in Escherichia coli BL21(DE3) in presence of varying concentration of L-tryptophan substrate after 30 mins
Measurement: Ki = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 262.27, ALogP 2.24, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): CCC(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: DGOWDUFJCINDGI-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 246.31, ALogP 1.38, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CCNC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: BXEDCNVFSZUBPI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of C-src tyrosine kinase
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 377.24, ALogP 3.72, HBA 5, HBD 3, PSA 105.82, QED 0.65
Compound (SMILES): C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1
InChIKey: CYXKNKQEMFBLER-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 277.5, ALogP 5.3, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): O=C1c2ccccc2-n2c1nc1ccccc1c2=O
InChIKey: VQQVWGVXDIPORV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 248.24, ALogP 1.93, HBA 4, HBD 0, PSA 51.96, QED 0.48
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2-n2c1nc1ccccc1c2=O
InChIKey: UFMQJYHLIUACCG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) expressed in HEK293 cells using L-Trp as substrate after 8 hrs
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 293.24, ALogP 1.84, HBA 6, HBD 0, PSA 95.1, QED 0.39
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: IBBNKINXTRKICJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 2.897 nM (pChEMBL 8.539999961853027)
Descriptors: MW 355.48, ALogP 6.52, HBA 2, HBD 0, PSA 22, QED 0.28
Compound (SMILES): CCCCCCC(C)(C)c1ccc(C2CC(O)CCC2CCCO)c(O)c1
InChIKey: YNZFFALZMRAPHQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: GTPγ[35S] Functional Assay: Functional activity was evaluated using GTPγ[35S] assay in CHO membrane extracts expressing recombinant hCB1 (human CB1) receptors or hCB2 (human CB2) receptors. The assay relies on the binding of GTPγ[35S], a radiolabeled nonhydrolyzable GTP analogue, to the G protein upon binding of an agonist of the G-protein-coupled receptor. In this system, agonists stimulate GTPγ[35S] binding whereas neutral antagonist have no effect and inverse agonists decrease GTPγ[35S] basal binding.
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 376.58, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): Cc1c(Nc2ncc[nH]2)ccc2c1NCCO2
InChIKey: JDFLCCTUDMVCCS-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Effective concentration at Alpha-2A adrenergic receptor from CHO-C10 cells
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 230.27, ALogP 2.27, HBA 4, HBD 3, PSA 61.97, QED 0.74
Compound (SMILES): COc1c(C(C)(C)C)cc(C)c(Nc2ncc[nH]2)c1C
InChIKey: AZADEQYOIWOMER-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Effective concentration at Alpha-2A adrenergic receptor from CHO-C10 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 273.38, ALogP 4.08, HBA 3, HBD 2, PSA 49.94, QED 0.89
Compound (SMILES): Cc1c(Nc2ncc[nH]2)ccc2c1OCCO2
InChIKey: NDFYRGCPDAFQDG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Effective concentration at Alpha-2A adrenergic receptor from CHO-C10 cells
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 231.25, ALogP 2.23, HBA 4, HBD 2, PSA 59.17, QED 0.83
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: PASOFFRBGIVJET-YRKGHMEHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity at Adenosine A2A receptor by inhibition of [3H]-CGS- 21680 binding to bovine striatal membranes.
Measurement: Ki = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 281.27, ALogP -1.59, HBA 9, HBD 4, PSA 139.54, QED 0.52
Compound (SMILES): CCCn1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: LJSBBBWQTLXQEN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 327.43, ALogP 5.74, HBA 2, HBD 0, PSA 22, QED 0.44
Compound (SMILES): CCC(CC)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: DFTIEXAJOSDHTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 284.38, ALogP 1.39, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)C(=O)NCCF
InChIKey: HMMNZALKMVCHHZ-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Compound was evaluated for binding affinity to displace [3H]CP-55940 radioligand from cannabinoid receptor in rat brain P2 membrane
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 363.56, ALogP 6.46, HBA 1, HBD 1, PSA 29.1, QED 0.25
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1CSc2ccccc2O1
InChIKey: QAUVAHYHKLRJCQ-CQSZACIVSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.46, ALogP 3.23, HBA 6, HBD 1, PSA 48.95, QED 0.73
Compound (SMILES): O=C(C[C@@H](CSc1ccccc1)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: JXAGDPXECXQWBC-IBGZPJMESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.92, ALogP 6.07, HBA 3, HBD 1, PSA 54.37, QED 0.36
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: NAVMQTYZDKMPEU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha by luciferase reporter gene assay
Measurement: EC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.49, ALogP 6.1, HBA 1, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12
InChIKey: VCCRNZQBSJXYJD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H]PIA displacement.
Measurement: Ki = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)CN(C)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: DEJIGJUTJUIFLI-RPWUZVMVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against Human trypsin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 659.77, ALogP -1.04, HBA 9, HBD 5, PSA 232.45, QED 0.04
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1ccccc1
InChIKey: YJOFXQWQYIOWNT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated Fibroblast growth factor receptor 1.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 336.4, ALogP 3.19, HBA 5, HBD 3, PSA 105.82, QED 0.67
Compound (SMILES): CN(C)C1CCN(C(=O)/C=C2/c3ccccc3N(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)CCC2(F)F)CC1
InChIKey: ICRPTZMWRJGNQI-CLIDGEQKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity at Vasopressin V2 receptor, performed using [3H]AVP on rat kidney
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 648.75, ALogP 7.23, HBA 4, HBD 1, PSA 72.96, QED 0.22
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12
InChIKey: COCYGNDCWFKTMF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): c1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: WFPYLUYNQSOURF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Proto-oncogene tyrosine-kinase c-Kit
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.38, ALogP 4.36, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): O=P1(NCCCl)OCCCN1CCCl
InChIKey: HOMGKSMUEGBAAB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.09, ALogP 1.88, HBA 2, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CN(CC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCc1ccccc1)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: AGWHMMSWHSTQTA-IZLXSDGUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against Human trypsin
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 669.85, ALogP 1.33, HBA 7, HBD 5, PSA 206.15, QED 0.07
Compound (SMILES): COc1cc2c(c3c1OCO3)[C@H](C)N(Cc1cnc(N)nc1N)CC2
InChIKey: NTMLNTRPMUIDQA-VIFPVBQESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antibacterial activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus pneumoniae 1/1
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 343.39, ALogP 1.5, HBA 8, HBD 2, PSA 108.75, QED 0.86
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)NC(C)(C)C)ccc3N(C)[C@@H]12
InChIKey: AFSDRTXSPIZEMA-QAPCUYQASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity against Butyrylcholinesterase in cortex
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 317.43, ALogP 2.94, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): COc1ccc2c(c1)CN(Cc1cnc(N)nc1N)CC2c1cccc([N+](=O)[O-])c1
InChIKey: SZNFKQXJHREVCC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antibacterial activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus pneumoniae 1/1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 406.45, ALogP 2.71, HBA 8, HBD 2, PSA 133.43, QED 0.49
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)C(CO)CO
InChIKey: WGXKBOQJZAHOOA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 479.43, ALogP 1.97, HBA 8, HBD 3, PSA 133.6, QED 0.25
Compound (SMILES): CC(C)OP(=O)(F)OC(C)C
InChIKey: MUCZHBLJLSDCSD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to human AChE
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 184.15, ALogP 2.91, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): CC(/C=C/[C@H]1C[C@@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-DHPCXDHDSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]9-cis-retinoic acid binding to baculovirus expressed retinoic acid receptor RXR-alpha
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CN(CC(=O)N[C@H]1CCCC(C(=N)N)C1O)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: ABJUGLXDGYDGLY-AGYKMIKPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against Thrombin (FIIa)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 538.68, ALogP -1.43, HBA 7, HBD 7, PSA 230.08, QED 0.09
Compound (SMILES): CC1c2ccc3c4ccccc4n(C)c3c2CCN1Cc1cnc(N)nc1N
InChIKey: KZNVWZDVHNNDIM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antibacterial activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus pneumoniae 1/1
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 372.48, ALogP 3.41, HBA 6, HBD 2, PSA 85.99, QED 0.56
Compound (SMILES): CC(/C=C/[C@@H]1C[C@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-NVQSDHBMSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed retinoic acid receptor RAR-alpha
Measurement: Kd > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CC1(C)NC(=O)N(CC(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)N(O)C=O)C1=O
InChIKey: LSWGUPLJLWZCIM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 495.94, ALogP 2.45, HBA 7, HBD 2, PSA 133.32, QED 0.24
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@@H]12
InChIKey: PBHFNBQPZCRWQP-QUCCMNQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase in cortex
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 337.42, ALogP 3.67, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: IUHMWLMDASQDJQ-ZBFHGGJFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity against Butyrylcholinesterase in cortex
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 289.38, ALogP 2.12, HBA 4, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): CCCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: VSPVCSDDENDBFH-IRLDBZIGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity against Butyrylcholinesterase in cortex
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 373.54, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCF
InChIKey: DOGHEWWVBBVYEY-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Tested for binding affinity to Cannabinoid receptor 1
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 349.53, ALogP 6.22, HBA 1, HBD 1, PSA 29.1, QED 0.26
Compound (SMILES): FC(F)(F)c1cc(Br)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1
InChIKey: BZGHPHUNZKSCKZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Proto-oncogene tyrosine-kinase c-Kit
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.27, ALogP 6.14, HBA 4, HBD 1, PSA 50.7, QED 0.4
Compound (SMILES): FC(F)(F)c1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)ccc1Cl
InChIKey: ONVYCEKKOOSVPA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Proto-oncogene tyrosine-kinase c-Kit
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 414.82, ALogP 6.03, HBA 4, HBD 1, PSA 50.7, QED 0.44
Compound (SMILES): CN(CC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCc1ccc2c(c1)OCO2)C(=O)[C@@H](CCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: CWJKCEXIFVPVMG-FTJBHMTQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against Thrombin (FIIa)
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 699.83, ALogP 0.67, HBA 9, HBD 5, PSA 224.61, QED 0.09
Compound (SMILES): CCCCCNC(=O)C(=O)[C@H](CC1CCCCC1)NC(=O)CN(C)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: DWWIRHAMULCRPA-FTJBHMTQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against Human trypsin
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 649.86, ALogP 1.32, HBA 7, HBD 5, PSA 206.15, QED 0.06
Compound (SMILES): c1ccc2c(c1)CCCC2NC1=NCCO1
InChIKey: FXNNPMSELIMMHU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human Alpha-1A adrenergic receptor by the displacement of [3H]prazosin
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 216.28, ALogP 2.04, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): Cc1cc(C)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1
InChIKey: QQJMEMQSYAOKGB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Proto-oncogene tyrosine-kinase c-Kit
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.43, ALogP 4.98, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: VBGLYOIFKLUMQG-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Competitive inhibition of human liver microsomes CYP1B1 expressed in supersomes coexpressing NADPH-CYP reductase using 7-Ethoxyresorufin as substrate measured every 5 mins for 30 mins in presence of NADPH by fluorescence assay
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 310.44, ALogP 5.73, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)[C@@H]1N2C
InChIKey: GVJXSDRIRBRKBI-FPOVZHCZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity against Butyrylcholinesterase in cortex
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 351.45, ALogP 3.34, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN[C@@H]1N2C
InChIKey: DWMBEPKCENULIA-OCCSQVGLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity against Butyrylcholinesterase in cortex
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 261.32, ALogP 1.43, HBA 4, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): C=CCN1CC[C@@]2(C)c3cc(OC(=O)NC)ccc3N(C)[C@@H]12
InChIKey: AKAKQLGKPNQEPO-RDJZCZTQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity against Butyrylcholinesterase in cortex
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 301.39, ALogP 2.33, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1
InChIKey: FYXWOKCKADGGGY-CTNGQTDRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity against Butyrylcholinesterase in cortex
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 367.45, ALogP 3.68, HBA 5, HBD 1, PSA 54.04, QED 0.9
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CCc3ccccc3)[C@@H]1N2C
InChIKey: SUYCPJVAABOKNP-UNMCSNQZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity against Butyrylcholinesterase in cortex
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 365.48, ALogP 3.39, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): CCC[C@H]1CCCCC1NC1=NCCO1
InChIKey: WDSZUSABLKNHCZ-VUWPPUDQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human Alpha-1A adrenergic receptor by the displacement of [3H]prazosin
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 210.32, ALogP 2.32, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): c1ccc2c(c1)CCCC2NC1=NCCCO1
InChIKey: LAMFPOWZDAOQTK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human Alpha-1A adrenergic receptor by the displacement of [3H]prazosin
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 230.31, ALogP 2.43, HBA 3, HBD 1, PSA 33.62, QED 0.8
Compound (SMILES): COc1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)ccc1Cl
InChIKey: CAGNWIMSXINYME-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Proto-oncogene tyrosine-kinase c-Kit
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 376.85, ALogP 5.02, HBA 5, HBD 1, PSA 59.93, QED 0.53
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)C1CCC2(CC1)OCCO2
InChIKey: HUVXWBYSMDRXQZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 545.53, ALogP 4.3, HBA 8, HBD 1, PSA 111.6, QED 0.28
Compound (SMILES): C/C=C(\C)CC(=C/C(=O)O)/C=C(C)/C=C1\CCCC(CC)=C1C(C)C
InChIKey: WYHSHAGPFOUSAQ-LUYUSAMYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Inhibition of murine Retinoic acid receptor RAR alpha
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 342.52, ALogP 6.77, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): CCC(C)/C=C/CC(=C/C(=O)O)/C=C/C1=C(C)CCCC1(C)C
InChIKey: YLWKTERFWUXEBW-JWYDBHJESA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Inhibition of murine Retinoic acid receptor RAR alpha
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 316.49, ALogP 6.07, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)CCN1C(=O)N(C)C(C)(C)C1=O)C(C)(C)C
InChIKey: GTXSRFUZSLTDFX-HRCADAONSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.68, ALogP 1.16, HBA 6, HBD 4, PSA 127.92, QED 0.26
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO
InChIKey: YKPYIPVDTNNYCN-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase-A (Matrix metalloprotease-2)
Measurement: Ki = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 423.52, ALogP 2.26, HBA 7, HBD 2, PSA 108.83, QED 0.56
Compound (SMILES): C1CCCC(NC2=NCCO2)CC1
InChIKey: DAIRUBYTBODIKT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human Alpha-1A adrenergic receptor by the displacement of [3H]prazosin
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 182.27, ALogP 1.68, HBA 3, HBD 1, PSA 33.62, QED 0.63
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)c1ccccc1
InChIKey: SXBWRHFAOQVOPG-VSBJFVJKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against cathepsin D
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 561.68, ALogP 3.57, HBA 6, HBD 4, PSA 125.99, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(Cc1cnc(N)nc1N)CC2
InChIKey: CUCBSCJBDZZPNK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antibacterial activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus pneumoniae 1/1
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 329.4, ALogP 1.78, HBA 7, HBD 2, PSA 99.52, QED 0.88
Compound (SMILES): Nc1ncc(CN2CCc3ccccc3C2)c(N)n1
InChIKey: OVGRYWJAWJKQCZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antibacterial activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus pneumoniae 1/1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.32, ALogP 1.2, HBA 5, HBD 2, PSA 81.06, QED 0.84
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Cl
InChIKey: UIFQBRNVJVUAKO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Proto-oncogene tyrosine-kinase c-Kit
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 381.27, ALogP 5.67, HBA 4, HBD 1, PSA 50.7, QED 0.5
Compound (SMILES): Oc1cccc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1
InChIKey: ZSNZPFYMIVNIMW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Proto-oncogene tyrosine-kinase c-Kit
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.38, ALogP 4.06, HBA 5, HBD 2, PSA 70.93, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1cnc(N)nc1N)CC2
InChIKey: GLXXCDORQLSBNC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antibacterial activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 315.38, ALogP 1.22, HBA 7, HBD 2, PSA 99.52, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(Cl)cc1Cl)CN(Cc1cnc(N)nc1N)C2
InChIKey: MIFNJMYYYNKTQX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antibacterial activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus pneumoniae 1/1
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 460.37, ALogP 4.11, HBA 7, HBD 2, PSA 99.52, QED 0.59
Compound (SMILES): COc1cc2c(c3c1OCO3)C(C)N(Cc1cnc(N)nc1N)CC2
InChIKey: NTMLNTRPMUIDQA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antibacterial activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus pneumoniae 1/1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 343.39, ALogP 1.5, HBA 8, HBD 2, PSA 108.75, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: MSXAXOGMQYORSO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Proto-oncogene tyrosine-kinase c-Kit
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.48, ALogP 5.66, HBA 4, HBD 1, PSA 50.7, QED 0.51
Compound (SMILES): Cc1cccc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1
InChIKey: UTBZTQCKLUFYTQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Proto-oncogene tyrosine-kinase c-Kit
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 326.4, ALogP 4.67, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): CC(/C=C/C1CC1/C=C/C1=CC(C)(C)CCC1(C)C)=C\C(=O)O
InChIKey: GEYVGEVTMFGWIC-UTLHNGROSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity towards human Retinoic acid receptor alpha
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 314.47, ALogP 5.54, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CC(=C/C(=O)O)/C=C/C1CC1/C=C/C1=CC(C)(C)CCC1(C)C
InChIKey: GEYVGEVTMFGWIC-WHJOVFPESA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity towards human Retinoic acid receptor alpha
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 314.47, ALogP 5.54, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): COc1cccc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1
InChIKey: UHSUYVQDJJMDAA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Proto-oncogene tyrosine-kinase c-Kit
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 342.4, ALogP 4.37, HBA 5, HBD 1, PSA 59.93, QED 0.58
Compound (SMILES): COc1cc2c(c3c1OCO3)[C@@H](C)N(Cc1cnc(N)nc1N)CC2
InChIKey: NTMLNTRPMUIDQA-SECBINFHSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antibacterial activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus pneumoniae 1/1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 343.39, ALogP 1.5, HBA 8, HBD 2, PSA 108.75, QED 0.86
Compound (SMILES): c1ccc(CCN2CCCCC2)cc1
InChIKey: DBDVAKGHPZJLTH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane without cerebellum
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 189.3, ALogP 2.72, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CSc1c2n(c3cc(Cl)ccc13)CCN(Cc1cnc(N)nc1N)C2
InChIKey: IDRYQRLCJXCFLM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antibacterial activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus pneumoniae 1/1
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 374.9, ALogP 2.99, HBA 7, HBD 2, PSA 85.99, QED 0.69
Compound (SMILES): CC1c2cc(Cc3ccccc3)c(-c3ccccc3)n2CCN1Cc1cnc(N)nc1N
InChIKey: BYYHQKXHHYWFBF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antibacterial activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus pneumoniae 1/1
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 424.55, ALogP 4.28, HBA 6, HBD 2, PSA 85.99, QED 0.5
Compound (SMILES): CN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
InChIKey: SUIZRDJCBVPASY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.21, ALogP 2.78, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): Fc1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc(C(F)(F)F)c1
InChIKey: FZROGUOMLPOFBV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Proto-oncogene tyrosine-kinase c-Kit
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.36, ALogP 5.52, HBA 4, HBD 1, PSA 50.7, QED 0.46
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(OC)c1OC
InChIKey: WGLPSCZHULDZSS-JTQLQIEISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from dopamine D3 receptor in CHO cells
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 387.27, ALogP 2.39, HBA 5, HBD 2, PSA 71.03, QED 0.78
Compound (SMILES): Cc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: MSBZCXRRCQFTEW-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant evaluated for the inhibition of human CA IX (Carbonic anhydrase IX)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.55, ALogP 1.19, HBA 7, HBD 2, PSA 135.99, QED 0.57
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(-[n+]3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)cc2)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: LTSLMOGTHMDZSU-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant evaluated for the inhibition of human CA IX (Carbonic anhydrase IX)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 626.77, ALogP 5.26, HBA 7, HBD 2, PSA 135.99, QED 0.22
Compound (SMILES): Cc1cc(-c2ccccc2)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(-c2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QNXHNYWATWZDKX-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant evaluated for the inhibition of human CA IX (Carbonic anhydrase IX)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 564.69, ALogP 3.91, HBA 7, HBD 2, PSA 135.99, QED 0.29
Compound (SMILES): CC(C)(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XVQGNAJFDDNMTE-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant evaluated for the inhibition of human CA IX (Carbonic anhydrase IX)
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 606.78, ALogP 4.89, HBA 7, HBD 2, PSA 135.99, QED 0.25
Compound (SMILES): CCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UESHKYHHGAWWJF-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant evaluated for the inhibition of human CA IX (Carbonic anhydrase IX)
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 606.78, ALogP 4.94, HBA 7, HBD 2, PSA 135.99, QED 0.22
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ARCGLELRWICRKX-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant evaluated for the inhibition of human CA IX (Carbonic anhydrase IX)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 592.75, ALogP 4.72, HBA 7, HBD 2, PSA 135.99, QED 0.25
Compound (SMILES): COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1OC
InChIKey: BXLAVJWSFYZDPF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: IHYHXNKLWLTICM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Tested on cell membranes from transfected cells selectively expressing human 5-hydroxytryptamine 7 receptor incubated with 1 nM [3H]LSD
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 329.39, ALogP 4.1, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Oc1cccc(O)c1O
InChIKey: WQGWDDDVZFFDIG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 126.11, ALogP 0.8, HBA 3, HBD 3, PSA 60.69, QED 0.45
Compound (SMILES): OC(c1ccc(F)cc1)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: KLCDGLISRKLICJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Tested on cell membranes from transfected cells selectively expressing human 5-hydroxytryptamine 7 receptor incubated with 1 nM [3H]LSD
Measurement: Ki = 1345 nM (pChEMBL 5.869999885559082)
Descriptors: MW 331.41, ALogP 3.95, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCc2ccccc2I)CC1
InChIKey: JREBTSVEMYTHEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Tested on cell membranes from transfected cells selectively expressing human 5-hydroxytryptamine 7 receptor incubated with 1 nM [3H]LSD
Measurement: Ki = 3.68 nM (pChEMBL 8.430000305175781)
Descriptors: MW 437.3, ALogP 4.57, HBA 2, HBD 0, PSA 20.31, QED 0.5
Compound (SMILES): COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
InChIKey: HXTGXYRHXAGCFP-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 373.47, ALogP 3.83, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCc2ccc(I)cc2)CC1
InChIKey: CHWGPAKCKQJKJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Tested on cell membranes from transfected cells selectively expressing human 5-hydroxytryptamine 7 receptor incubated with 1 nM [3H]LSD
Measurement: Ki = 7.32 nM (pChEMBL 8.130000114440918)
Descriptors: MW 437.3, ALogP 4.57, HBA 2, HBD 0, PSA 20.31, QED 0.5
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1.O=C(O)CCC(=O)O
InChIKey: LLDWLPRYLVPDTG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Proto-oncogene tyrosine-kinase c-Kit
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): O=C(NO)c1ccccc1O
InChIKey: HBROZNQEVUILML-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 153.14, ALogP 0.51, HBA 3, HBD 3, PSA 69.56, QED 0.41
Compound (SMILES): CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C
InChIKey: XJLATMLVMSFZBN-VYDXJSESSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-pNA as substrate preincubated for 20 mins followed by substrate addition and further incubated for 90 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.51, ALogP 1.2, HBA 5, HBD 4, PSA 118.97, QED 0.24