lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(C)(=O)=O
InChIKey: UZVHGBFQKRNLCL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 459.53, ALogP 2.52, HBA 9, HBD 2, PSA 138.55, QED 0.57
Compound (SMILES): COc1cccc(Nc2nc(-c3ccc(OC)c(OC)c3)nc3ccccc23)c1
InChIKey: KPNOBVTYTANSBF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 387.44, ALogP 5.07, HBA 6, HBD 1, PSA 65.5, QED 0.5
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1ccc(F)cc1F
InChIKey: KYQNAAOATYKCJA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 380.15, ALogP 3.16, HBA 4, HBD 2, PSA 83.56, QED 0.73
Compound (SMILES): Cc1nc2c(-c3ccc(Br)cc3)nc3ccc(Br)cc3c2c(=O)n1CC(=O)O
InChIKey: CRLXRLNNQHNYHH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of N-terminal His10-tagged AKR1B10 (unknown origin) expressed in Escherichia coli BL21 using D,L-glyceraldehyde as substrate pretreated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 16320 nM (pChEMBL 4.789999961853027)
Descriptors: MW 503.15, ALogP 4.53, HBA 5, HBD 1, PSA 85.08, QED 0.42
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O)C1CCCC1
InChIKey: ULMXPFGUEBWLFD-MHMZBYITSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 912.95, ALogP -1.81, HBA 13, HBD 12, PSA 371.08, QED 0.05
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccc(NC(=O)Nc3ccccc3)cc12
InChIKey: GCZYPAPAACLUSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 77.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 410.43, ALogP 5.08, HBA 5, HBD 2, PSA 89.16, QED 0.41
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN2C(=O)N(OC(=O)N3CCOc4ccccc43)C(=O)C2C1
InChIKey: JXGBBECNJOFZQY-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of rhodamine-tagged FP probe binding to NOTUM in human SW620 cells conditioned media pretreated for 30 mins followed by rhodamine-tagged FP probe addition and measured after 30 mins by SDS-PAGE fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.87, ALogP 2.38, HBA 6, HBD 0, PSA 99.7, QED 0.62
Compound (SMILES): O=C(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1)Nc1cccc(CN2CCCCC2)c1
InChIKey: YGXXXNQYDYUAKU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human recombinant Aurora A kinase domain (123 to 401 residues) expressed in Sf9 cells after 120 mins by kinase-glo luminescence assay
Measurement: IC50 = 90.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 581.12, ALogP 7.83, HBA 6, HBD 3, PSA 95.32, QED 0.16
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CCC(C)C[C@@H]12
InChIKey: HMFFTLAHHVVFKO-HHWNDVJRSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR LBD (193 to 472 residues) expressed in baculovirus-infected insect cells assessed as recruitment of biotinylated SRC1 peptide measured after 1 hr by Alphascreen assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 418.66, ALogP 6.39, HBA 2, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(O)c3ncccc3c2)cc1
InChIKey: VCOVADDAVPBINO-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human MB-COMT (unknown origin)
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 299.35, ALogP 3.08, HBA 4, HBD 1, PSA 67.26, QED 0.79
Compound (SMILES): Cc1ccc2cc(C(N)=O)n(-c3cccc(CCC(=O)O)c3)c2c1
InChIKey: IGAWOUCEBSFEMW-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 322.36, ALogP 3.06, HBA 3, HBD 2, PSA 85.32, QED 0.76
Compound (SMILES): Nc1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)c1
InChIKey: ZEXFCOMUPSSGCS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 357.37, ALogP 4.53, HBA 6, HBD 2, PSA 106.97, QED 0.32
Compound (SMILES): CCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc2c1[nH]c(=O)c1ccccc12
InChIKey: RRTDJKNPVZWKBV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 389.3, ALogP 4.56, HBA 2, HBD 2, PSA 53.09, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCCC[N+]1=C(C)N(Cc2ccccc2)CC1.[I-]
InChIKey: FEDXLKKRLHSOJU-UHFFFAOYSA-M
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of N-terminal GST-tagged recombinant human eEF2K expressed in Escherichia coli using biotinylated myelin basic protein as substrate after 45 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 399.69, ALogP 7.41, HBA 1, HBD 0, PSA 6.25, QED 0.2
Compound (SMILES): CC1CCn2nc(C(=O)N3CCC3)c(-c3ccc(Cl)cc3)c2O1.Cl
InChIKey: ZHWGBFULVXZPDN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D3
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.8, ALogP 3.22, HBA 4, HBD 0, PSA 47.36, QED 0.85
Compound (SMILES): COc1ccccc1[C@H]1SC[C@@H](C(=O)O)N1C(=O)c1ccc(-c2c(C)noc2C)cc1
InChIKey: KPRSLSKWHAJENP-PGRDOPGGSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity to human FFA2R expressed in HEK293T cells assessed as induction beta-arrestin-2 recruitment after 10 mins by BRET assay
Measurement: EC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 438.51, ALogP 4.31, HBA 6, HBD 1, PSA 92.87, QED 0.63
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: PFQVGYDPXWSPNS-PGMHBOJBSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.97, ALogP 5.25, HBA 5, HBD 0, PSA 51.13, QED 0.41
Compound (SMILES): O=C(O)CCc1ccc2[nH]c(-c3ccccc3C(F)(F)F)cc2c1
InChIKey: RMPIYGNHBWYCDR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells after 24 hrs by NFAT-luciferase reporter gene assay
Measurement: EC50 = 1308 nM (pChEMBL 5.880000114440918)
Descriptors: MW 333.31, ALogP 4.87, HBA 1, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): COc1ccc(OC)c(/C=N/c2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2ccc(C)cc2OC)c1
InChIKey: WSAJMVJCTWRZDJ-BIZUNTBRSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 555.64, ALogP 5.93, HBA 10, HBD 1, PSA 99.56, QED 0.24
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)s2)cc1
InChIKey: PWSCCTGVSXYGEB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 506.6, ALogP 5.01, HBA 5, HBD 1, PSA 70.08, QED 0.44
Compound (SMILES): CC(C)CC(=O)Nc1cc(C(=O)N[C@H]2CCCc3ccccc32)cc(-c2cccc(CN)c2)c1
InChIKey: ZHDSPGRQBMRBOL-MHZLTWQESA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Displacement of 19F[(S)-methyl 2-((2-(3-(trifluoromethoxy)phenylcarbamoyl)pyrrolidine-1-carboxamido)methyl)benzoate] from complement factor D (unknown origin) by NMR based FAXS analysis
Measurement: Kd < 10000 nM (pChEMBL 5)
Descriptors: MW 455.6, ALogP 5.6, HBA 3, HBD 3, PSA 84.22, QED 0.43
Compound (SMILES): CCNC(=O)C1CCN(c2nnc(-n3cccc3CNc3ccc(C)cc3)s2)CC1
InChIKey: MPTILXYZFCMZHW-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 424.57, ALogP 3.6, HBA 7, HBD 2, PSA 75.08, QED 0.61
Compound (SMILES): Cc1ccccc1/C(=C1/C(=O)Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc21)c1ncc[nH]1
InChIKey: BGGZUDGHKHYUKJ-YSBOMUIGSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length human PAK4 using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 464.53, ALogP 4.09, HBA 4, HBD 4, PSA 107.11, QED 0.32
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(C(=O)Nc5cccc(O)c5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: CKYACLUDESDZDP-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 520.55, ALogP 4.2, HBA 9, HBD 4, PSA 142.23, QED 0.26
Compound (SMILES): CCS(=O)(=O)N1CCC(CC(=O)Nc2cc(-c3cc(C#N)cnc3OC)cs2)CC1
InChIKey: LQLIXANKYCGIBG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 448.57, ALogP 3.08, HBA 7, HBD 1, PSA 112.39, QED 0.7
Compound (SMILES): Cc1ccc(C(C)Nc2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)cc1
InChIKey: UJLYWYBIZBFHNH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 349.48, ALogP 4.5, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): O=C(c1ccccc1)c1cc(Cl)ccc1NCC(O)COc1cccc2[nH]c3ccccc3c12
InChIKey: DUAJVUZPJOFVCI-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HEK blue cells coexpressing MD-2/CD14 assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production after 24 hrs
Measurement: IC50 = 21120 nM (pChEMBL 4.670000076293945)
Descriptors: MW 470.96, ALogP 6.06, HBA 4, HBD 3, PSA 74.35, QED 0.24
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: ZAJAKOFLUHRSSR-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 480.02, ALogP 3.89, HBA 7, HBD 3, PSA 127.07, QED 0.44
Compound (SMILES): O=C1c2c(cccc2OCCc2ccccc2)CC1Cc1ccccc1O
InChIKey: RTHQYQGTISTJNY-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.44, ALogP 4.61, HBA 3, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCOc2ccc3cc(-c4ccc(Br)cc4)c(=O)oc3c2)nn1
InChIKey: LLSVLNUKTFNUBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 643.63, ALogP 6.61, HBA 9, HBD 1, PSA 99.25, QED 0.1
Compound (SMILES): CCN1CCN(C(=O)c2ccc(-n3ncc(-c4ccc(C#N)cc4C)c3O)nc2)CC1
InChIKey: XIJUIXPKUMOZSE-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition Assay: The IC50 values for the PHD2 enzyme (residues 181-417) were determined by mixing increasing amounts of inhibitor with a fixed amount of enzyme (5 nM, final concentration) and Biotin labeled peptide (Biotin-Asp-Leu-Glu-Met-Leu-Ala-Pro-Tyr-Ile-Pro-Met-Asp-Asp-Asp-Phe-Gln-Leu, 1 uM final concentration) and 2-Oxyglutarate (2 uM final concentration) in 50 mM HEPES, 50 mM KCl, 0.5 mM TCEP, 2 uM FeCl2, 0.1 mg/ml BSA, at pH 7.3. The reaction was conducted by pre-incubating the enzyme in the presence of inhibitor for 60 min at room temperature. The activity of the free enzyme was measured by adding the peptide, the 2-Oxoglutarate (see above for final concentrations), and Ascorbic Acid (1 mM final concentration). The enzymatic activity was quenched after 60 min by adding an excess of a tight binding inhibitor to the assay mixture. The amount of product released was measured by using a LC/MS system (Agilent HPLC with Applied Biosystems API3000 Mass Spectrometer).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 416.49, ALogP 2.6, HBA 7, HBD 1, PSA 98.28, QED 0.7
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cnc(OCc3ccccc3)c(Cl)c2)cc1
InChIKey: JBWYUAJWFOMLII-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) by reporter displacement assay
Measurement: Kd = 465.3 nM (pChEMBL 6.329999923706055)
Descriptors: MW 444.94, ALogP 4.29, HBA 5, HBD 1, PSA 85.36, QED 0.56
Compound (SMILES): NCCCCN(Cc1nccc2ccccc12)C[C@H]1Cc2ccccc2CN1
InChIKey: LCSHFPQAQGETQQ-JOCHJYFZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 8721 nM (pChEMBL 5.059999942779541)
Descriptors: MW 374.53, ALogP 3.49, HBA 4, HBD 2, PSA 54.18, QED 0.59
Compound (SMILES): O=S1(=O)c2ccc(Oc3cncc(Cl)c3)c(C(F)F)c2C(O)C1(F)F
InChIKey: WGJHLXZAYOERQG-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 397.73, ALogP 3.88, HBA 5, HBD 1, PSA 76.49, QED 0.8
Compound (SMILES): Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NC4CC4)CC3)s2)cc1
InChIKey: CFYGCTDFNMTVRL-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 436.59, ALogP 3.74, HBA 7, HBD 2, PSA 75.08, QED 0.59
Compound (SMILES): COc1nc(Br)cnc1NS(=O)(=O)c1ccsc1
InChIKey: WAVRWIPXWRWJNH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 350.22, ALogP 2.11, HBA 6, HBD 1, PSA 81.18, QED 0.91
Compound (SMILES): COC1CC(C)(C)Oc2cc(O)c3c(=O)c(CC=C(C)C)c(-c4ccc(O)cc4O)oc3c21
InChIKey: GSEGBTZYMBXGIJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.5, ALogP 5.33, HBA 7, HBD 3, PSA 109.36, QED 0.46
Compound (SMILES): CO[C@H]1CC[C@@]2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)OC2=O)CC1
InChIKey: UEPUTQSNVUKCDI-LZRQHJGCSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Cy5-labeled cyclosporin A binding to full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) after 30 mins by TR-FRET assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 619.76, ALogP 3.58, HBA 8, HBD 3, PSA 138.96, QED 0.43
Compound (SMILES): CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCO)c2cnccc12
InChIKey: XZKVZZBTJSCMQZ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Respiratory syncytial virus Long fusion glycoprotein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by spectrophotometric analysis
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 405.87, ALogP 1.88, HBA 8, HBD 1, PSA 102.9, QED 0.54
Compound (SMILES): CNC(=O)CC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: UTAMAXPWOHAKSY-JTQLQIEISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 (Tyr110 to Asp452 residues) using Ac-Pro-Leu-Gly-S-Leu-Leu-Gly-OEt as substrate after 1 hr measured at 1 min time interval for 30 mins by microplate photometric method
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 345.33, ALogP -0.15, HBA 6, HBD 3, PSA 155.71, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN(C)C(C)C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1)C(N)=O
InChIKey: QCOPPCLMRKMEKM-WPMUBMLPSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of full length N-terminal His-tagged EED (unknown origin) expressed in Rosetta2 BL21(DE3)pLysS cells after 30 mins by 3-FAM labelled fluorescence polarization assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 612.86, ALogP 2.65, HBA 6, HBD 5, PSA 145.66, QED 0.17
Compound (SMILES): O=C(Oc1ccc2oc(=O)ccc2c1)c1ccccc1
InChIKey: NJHPDRKAVBDARF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.25, ALogP 3.01, HBA 4, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)Nc4ccccc4N)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: WERCOQZIQBLJPN-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.69, ALogP 4.72, HBA 7, HBD 4, PSA 139.62, QED 0.31
Compound (SMILES): Cl.NC1=NC2(CCCCC2)N(Cc2cn(CCCCCOc3ccc4oc(=O)ccc4c3)nn2)C(N)=N1
InChIKey: FSNDEOMAORYWDR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of Mycobacterium tuberculosis His-tagged DHFR assessed as reduction in consumption of NADPH using DHF as substrate measured every 30 secs over 6 mins by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.58, ALogP 2.74, HBA 11, HBD 2, PSA 150.15, QED 0.34
Compound (SMILES): COc1ncccc1CN[C@H]1[C@H]2Cc3ccccc3[C@H]21.Cl
InChIKey: YFQQZGBDJKZUTB-CLUYDPBTSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells by luminescence assay
Measurement: IC50 = 79700 nM (pChEMBL 4.099999904632568)
Descriptors: MW 266.34, ALogP 2.52, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): O=C(c1ccc(F)c(O)c1)c1ccc2ccccc2n1
InChIKey: JNWWABLECBACFV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPX1
Assay: Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NAD measured continuously for 15 mins by fluorimetric method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 267.26, ALogP 3.31, HBA 3, HBD 1, PSA 50.19, QED 0.72
Compound (SMILES): O=C(Nc1ccc2[nH]nc(Nc3cccc4ccccc34)c2c1)C1CNC1
InChIKey: JDRYYANQLGXJRZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 357.42, ALogP 3.62, HBA 4, HBD 4, PSA 81.84, QED 0.45
Compound (SMILES): Cn1ccc2c(F)c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)c3cnccc3N)ccc21
InChIKey: XWVKDMFNESFUQW-REWPJTCUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 443.48, ALogP 3.12, HBA 5, HBD 3, PSA 102.04, QED 0.45
Compound (SMILES): CCn1c(-c2ccccc2)nc2c(NC3CCC3)ncnc21
InChIKey: KZZKERCVUXYGNK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 293.37, ALogP 3.48, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1
InChIKey: HLESTJFKZRMHRR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human recombinant Aurora A kinase domain (123 to 401 residues) expressed in Sf9 cells after 120 mins by kinase-glo luminescence assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 483.96, ALogP 6.84, HBA 5, HBD 3, PSA 92.08, QED 0.24
Compound (SMILES): CCCCC[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: CFJSILBSHHURSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 306.29
Compound (SMILES): CCOc1cc2ncc(-c3cc(N)nc(F)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: QWDMZDSZMVJFFJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 392.46, ALogP 3.09, HBA 7, HBD 1, PSA 99.58, QED 0.69
Compound (SMILES): CCCCCCCCCCCCOc1cccc(C(=O)NO)c1
InChIKey: UMHMFZIRHXTVQB-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 13060 nM (pChEMBL 4.880000114440918)
Descriptors: MW 321.46, ALogP 5.11, HBA 3, HBD 2, PSA 58.56, QED 0.3
Compound (SMILES): Cc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ncnc5[nH]ccc45)cc3)c(C)cc2=O)cc1
InChIKey: QUUPKPSJHCRZHY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 27030 nM (pChEMBL 4.570000171661377)
Descriptors: MW 452.47, ALogP 4.17, HBA 7, HBD 2, PSA 114.79, QED 0.41
Compound (SMILES): COc1cc(NC(=O)CCC(=O)N2CCN(Cc3cccc(-c4ccc(Cl)cc4)c3)CC2)cc(OC)c1OC
InChIKey: PZHHDTZVJUSGAT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal 26 residues truncated 5-FAM labelled Bid-BH3 binding to MCL1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 552.07, ALogP 5.1, HBA 6, HBD 1, PSA 80.34, QED 0.38
Compound (SMILES): Nc1nc(NCCCCCNC(=O)c2ccc(S(=O)(=O)F)cc2)nc2nc(-c3ccco3)nn12
InChIKey: IJFJBEYLUQTMCS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 human A2AR (1 to 316 residues) expressed in Pichia pastoris SMD1168 cell membranes incubated for 0.5 hrs
Measurement: Ki = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 488.51, ALogP 2.03, HBA 11, HBD 3, PSA 170.4, QED 0.22
Compound (SMILES): CC(C)NC(=O)c1cc2c(OC(=O)N3CCCC3)cccc2[n+](C)c1.[I-]
InChIKey: KZNAXVGEKWUEIO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every min for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.4, HBA 3, HBD 1, PSA 62.52, QED 0.87
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)cn1
InChIKey: GGMZFMQKFFREQV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 7.97 nM (pChEMBL 8.100000381469727)
Descriptors: MW 376.39, ALogP 4.66, HBA 3, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)cc2C)c1
InChIKey: USOBZTMGNJJSJC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at AR in mouse SC3 cells assessed as inhibition of DHT-induced cell proliferation after 3 days by CCK8 assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 349.39, ALogP 4.75, HBA 4, HBD 2, PSA 67.79, QED 0.7
Compound (SMILES): CC(C)NC(=O)c1cc2c(OC(=O)N(C)C)cccc2[n+](C)c1.[I-]
InChIKey: CZSCJMXKMMURTR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every min for 10 mins by Ellman's method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 316.38, ALogP 1.86, HBA 3, HBD 1, PSA 62.52, QED 0.88
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)N/N=C/c4ccc(Cl)cc4Cl)cc23)c2c[nH]c3ccc(C(=O)N/N=C/c4ccc(Cl)cc4Cl)cc23)cc1
InChIKey: RURVWQYWCVVROV-ILMCGJENSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 766.52, ALogP 10.28, HBA 4, HBD 4, PSA 114.5, QED 0.09
Compound (SMILES): CN1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](Cc2ccccc2)C1
InChIKey: JJZIVRAYCISPKI-QGZVFWFLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1206.9 nM (pChEMBL 5.920000076293945)
Descriptors: MW 373.48, ALogP 1.33, HBA 4, HBD 1, PSA 83.71, QED 0.88
Compound (SMILES): CC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N4CCOCC4)cc3)C[C@@]21C
InChIKey: VPFJZDXODRIHHJ-GAXVQCDJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CHO-K1 cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 513.72, ALogP 6.2, HBA 4, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCCC3)cc2F)c1
InChIKey: UCLODDTXWGYADM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged PI3Kgamma PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 527.62, ALogP 3.52, HBA 8, HBD 1, PSA 96.89, QED 0.48
Compound (SMILES): COC(=O)/C=C/c1cccc(CNC2=CC(=O)c3ncccc3C2=O)c1
InChIKey: WVMWPWPKVBYOLT-BQYQJAHWSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of NQO1 activity in human KBVIN cells incubated for 24 hrs measured every 20 secs for 5 mins
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 348.36, ALogP 2.32, HBA 6, HBD 1, PSA 85.36, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)cc1
InChIKey: KGDVHPZTXBPSIT-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19357
Assay: Antagonist activity at rat C-terminal 6His/Myc-tagged GLUT4 assessed as reduction in 2-[3H]deoxyglucose uptake measured after 6 mins
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 470.54, ALogP 5.69, HBA 4, HBD 0, PSA 51.66, QED 0.3
Compound (SMILES): COc1ccc(/C=C2\Cc3cccc(OCC4CCCCC4)c3C2=O)cc1
InChIKey: RXGBYEJTQTWJAN-XSFVSMFZSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.47, ALogP 5.48, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): COc1cc([C@@H](O)[C@@H](CCCc2ccsc2)Cn2ccc(CCC(=O)O)c2)cc(OC)c1C
InChIKey: OHIFMFUBOARCQQ-LVXARBLLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated followed by LPA addition by Fura-2-AM dye based fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 471.62, ALogP 5.27, HBA 6, HBD 2, PSA 80.92, QED 0.36
Compound (SMILES): CS(=O)(=O)CCn1c(Cn2cc(S(C)(=O)=O)c3ccccc32)nc2ccccc21
InChIKey: BTQIICSIWXXENL-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Respiratory syncytial virus Long fusion glycoprotein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by spectrophotometric analysis
Measurement: EC50 = 2414 nM (pChEMBL 5.619999885559082)
Descriptors: MW 431.54, ALogP 2.49, HBA 7, HBD 0, PSA 91.03, QED 0.47
Compound (SMILES): CCCc1ccncc1C#CCN.Cl.Cl
InChIKey: XEXZDSSTTXJSIT-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 174.25, ALogP 1.34, HBA 2, HBD 1, PSA 38.91, QED 0.69
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)C4CCOCC4)cc3)c2)n1
InChIKey: YHKNMRTVNOOALK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 506.63, ALogP 4.77, HBA 7, HBD 2, PSA 102.44, QED 0.32
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1
InChIKey: GGYQEXHKGCVHOZ-UHFFFAOYSA-N
Target: Histone acetyltransferase GCN5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03330
Assay: Inhibition of yeast GCN5 (99 to 262 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin tagged H3 peptide ( 1 to 23 residues) and [3H]-Ac-CoA addition and measured after 60 mins by radioactive acetylation assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 578.5, ALogP 6.7, HBA 5, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)N/N=C/C=C/c4ccccc4)cc23)c2c[nH]c3ccc(C(=O)N/N=C/C=C/c4ccccc4)cc23)cc1
InChIKey: OLDYOFSQNJUTPH-IACXJJIDSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 680.81, ALogP 9, HBA 4, HBD 4, PSA 114.5, QED 0.08
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4C4CCCCC4)cc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: GKLSFMVGDDYFBK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 635.79, ALogP 5.66, HBA 9, HBD 2, PSA 114.49, QED 0.26
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCc2ccccc2C1
InChIKey: DTHLDGSRKUGLTO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.81, ALogP 4.8, HBA 2, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): Fc1ccc(-c2[nH]c3cc(Cl)ccc3c2Cn2ccnc2)cc1
InChIKey: MGEYRCBHRLVYRN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using androstenedione as substrate and NADPH preincubated for 24 hrs followed by substrate addition measured after 24 hrs by ELISA
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 325.77, ALogP 4.87, HBA 2, HBD 1, PSA 33.61, QED 0.57
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1
InChIKey: WQPQTJFLCWWRJD-JTHBVZDNSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity to human FFA2R expressed in HEK293T cells assessed as induction beta-arrestin-2 recruitment after 10 mins by BRET assay
Measurement: EC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 437.95, ALogP 5.66, HBA 3, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): CC(C)(C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1)c1ccccc1
InChIKey: UDCHKWFFUPZXLN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.45, ALogP 4.58, HBA 3, HBD 3, PSA 84.22, QED 0.56
Compound (SMILES): Nc1ncnc2c1ncn2Cc1cn(-c2cccc(S(N)(=O)=O)c2)nn1
InChIKey: KCPNGIBYIWCOPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP -0.32, HBA 10, HBD 2, PSA 160.49, QED 0.49
Compound (SMILES): C/C(=C\CCP(=O)([O-])Oc1ccccc1)CO.[Na+]
InChIKey: UITLMMUWAWVUJP-ICSBZGNSSA-M
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of BTN3A1 in human PBMC-derived Vgamma9Vdelta2 T cells assessed as induction of interleukin 2 stimulated cell proliferation by measuring increase in CD3 positive cells incubated for 3 days followed by 11 days incubation post compound wash out with subsequent stimulation with IL-2 every 3 days measured after 14 days by flow cytometry
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 256.24, ALogP 2.58, HBA 3, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): OCc1cc(I)c(-n2cccc2)c(I)c1O
InChIKey: AGXLMIQMLKHIFZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Binding affinity to 15N-labeled T-p53 DNA binding domain Y220C mutant (94 to 312 residues) (unknown origin) expressed in Escherichia coli C41 by HSQC-NMR analysis
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.01, ALogP 2.88, HBA 3, HBD 2, PSA 45.39, QED 0.71
Compound (SMILES): COc1cc(F)c(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1F
InChIKey: APUPLOWMTWVDLP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 357.28, ALogP 4.32, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2ccncc2)s1
InChIKey: NRGOUXRZEPWCRL-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 267.36, ALogP 3.33, HBA 4, HBD 1, PSA 51.8, QED 0.79
Compound (SMILES): CCSc1c(C(=O)N2CCCC2)cnc2ccc(OCc3ccccc3)cc12
InChIKey: GBJDLSVCIIOWSX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT preincubated for 10 to 20 mins followed by Hs pp60src (2 to 16 residues) substrate addition measured after 60 mins by CPM-based fluorescence assay
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 392.52, ALogP 5.16, HBA 4, HBD 0, PSA 42.43, QED 0.54
Compound (SMILES): CS(=O)(=O)NC(=O)CCc1cccc(-n2c(C(N)=O)cc3ccccc32)c1
InChIKey: JXEGUAWKCIIGHE-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 385.45, ALogP 1.74, HBA 5, HBD 2, PSA 111.26, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(Cl)c2)c(Br)c1
InChIKey: DEHILFOXGDHTTI-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 379.63, ALogP 4.44, HBA 3, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)Nc1cncc(-c2ccc(-c3ccc4c(c3)CN(C)C4=O)s2)c1
InChIKey: YMACVIBFYFABQR-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 493.59, ALogP 5.31, HBA 5, HBD 1, PSA 79.37, QED 0.41
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)CF)ccc1Nc1cc(F)cc(Cl)c1
InChIKey: DSYVDJNSVVVDHM-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 362.74, ALogP 3.83, HBA 5, HBD 1, PSA 89.31, QED 0.64
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(F)cn3)cc21
InChIKey: CGGZHNVEWJZCQG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 393.37, ALogP 4.18, HBA 6, HBD 1, PSA 86.47, QED 0.53
Compound (SMILES): CN(CCCNC(=O)c1ccc(F)cc1)Cc1ccccc1
InChIKey: USTJOKQGVKRZCI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 300.38, ALogP 3.08, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): COc1ccc(CN(C)CCCn2c3ccccc3c3ccccc32)cc1
InChIKey: FWBPFDAIENNKOT-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 358.49, ALogP 5.33, HBA 3, HBD 0, PSA 17.4, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)CNC(=O)c2cc(C(C)C)c(O)cc2O)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: UZEIXJGKKRHVRP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 653.08, ALogP 5.78, HBA 10, HBD 6, PSA 174.8, QED 0.11
Compound (SMILES): CC(C)N1C(=N)/C(=C\c2nc(=O)c3ccccc3[nH]2)c2ccccc21
InChIKey: HWNHJNVXXGVXIY-SHZKVYHLSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.39, ALogP 3.67, HBA 3, HBD 2, PSA 72.84, QED 0.75
Compound (SMILES): C#CCNC1CCc2c(OCc3cccc(C)c3)cccc21
InChIKey: HHOZGJKGHMAUHE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.39, ALogP 3.78, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): O=C1N(Cc2nc3ccccc3n2CCCCO)c2cc(F)ccc2C12CC2
InChIKey: NGCJRMATWQLHLB-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 379.44, ALogP 3.53, HBA 4, HBD 1, PSA 58.36, QED 0.67
Compound (SMILES): O=C(Nc1cc(Cl)nc(Cl)c1)OCCCCCNCc1ccc(Oc2ccccc2)cc1
InChIKey: BUXKFEJUVKXVEO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: IC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 474.39, ALogP 6.69, HBA 5, HBD 2, PSA 72.48, QED 0.24
Compound (SMILES): CCCCCCCC(=O)/N=C(\N)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: PPSYGIBMYYHSFN-QKNQBKEWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) wild type neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 452.6, ALogP 2.64, HBA 4, HBD 4, PSA 143.11, QED 0.19