lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)CC2)ncn1
InChIKey: QOSJNZFFGKTEJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 531.97, ALogP 6.2, HBA 5, HBD 3, PSA 96.01, QED 0.32
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(C(=O)c2cc[nH]n2)CC1
InChIKey: WMAPEFUXYDYFJE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.48, ALogP 1.74, HBA 9, HBD 2, PSA 137.3, QED 0.41
Compound (SMILES): Cc1nc(COc2nc(N)nc3ccn(Cc4ccccn4)c23)no1
InChIKey: IDAXSJSJUWMJSI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 337.34, ALogP 1.73, HBA 9, HBD 1, PSA 117.77, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc(Br)c(Br)[nH]2)CC1
InChIKey: LZYMCDKNOCKEHQ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase B using relaxed pNO1 DNA as substrate incubated for 30 mins and measured by sybrGOLD staining based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.16, ALogP 3.67, HBA 3, HBD 2, PSA 74.43, QED 0.72
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCCC=C2Cl)c1O
InChIKey: YZTWGOOOKQEBBO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 407.32, ALogP 4.02, HBA 4, HBD 3, PSA 95.5, QED 0.66
Compound (SMILES): Fc1ccc2sc3c(c2c1)CCN(Cc1c[nH]cn1)C3
InChIKey: LTAXPWDTMINWRK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant human CYP17 expressed in human A549 cell membranes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pretreated for 5 mins followed by substrate and cofactor addition after 60 mins by LC/MS analysis
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 287.36, ALogP 3.32, HBA 3, HBD 1, PSA 31.92, QED 0.78
Compound (SMILES): CCC(C)(C)C(=O)N(C)Cc1ccc(C)s1
InChIKey: SRRFJWHABZSTIM-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 239.38, ALogP 3.45, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CC(C)c1cc(C(=O)Nc2ccccc2)no1
InChIKey: XSXTYMBXLWLDDD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 230.27, ALogP 3.05, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): CN1N=C(c2ccc(/N=C/c3cccc(Cl)c3)cc2)OCC1=O
InChIKey: STRGKZZBQRUMEK-VXLYETTFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 = 2033 nM (pChEMBL 5.690000057220459)
Descriptors: MW 327.77, ALogP 3.24, HBA 4, HBD 0, PSA 54.26, QED 0.81
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4(C)C)cc(C(F)(F)F)c2)CC1
InChIKey: FBZZFRZOFAPOOA-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 538.62, ALogP 4.79, HBA 6, HBD 1, PSA 64.6, QED 0.5
Compound (SMILES): CN(C)C(=O)c1cccc2c([C@H]3CN(Cc4c(F)cccc4Br)C[C@@H]3N(C)C)cn(C)c12
InChIKey: RZGMYQVZZUSPIU-XXBNENTESA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 501.44, ALogP 4.31, HBA 4, HBD 0, PSA 31.72, QED 0.52
Compound (SMILES): CC(=O)c1ccccc1-c1nnc(Cc2nc3ccccc3[nH]2)o1
InChIKey: KCFCLUVAFZLFIE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 65400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 318.34, ALogP 3.41, HBA 5, HBD 1, PSA 84.67, QED 0.58
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccc(F)c(F)c2)CN1
InChIKey: MCIYUVYFHTWUSB-NINOIYOQSA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of rat ASCT2 expressed in HEK293 cells assessed as inhibition of L-alanine/Na+ exchange by measuring reduction in SCN anion inward current in presence of NaCl and NaSCN by whole cell patch-clamp method
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 241.24, ALogP 1.57, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: FEEAYUIWEVIFKU-OWKUVMJRSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1028.31
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: KXISICYTUIJSTC-VUMYNOGHSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 2128.6
Compound (SMILES): CCOc1cc2c(NC3CCN(C)CC3)nc(N3CCOCC3)nc2cc1OC
InChIKey: GURKUOITMQECGZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant G9a catalytic SET domain (913 to 1193 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 401.51, ALogP 2.38, HBA 8, HBD 1, PSA 71.98, QED 0.79
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)NCc1ccc(Br)cc1
InChIKey: SIQBGLKNXKNKTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.22, ALogP 2.63, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): N#Cc1cc(-c2ccc(CCC(=O)O)cc2)cc2c1cnn2-c1ccccn1
InChIKey: IPZSTPPOLIZHSR-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.4, ALogP 3.98, HBA 5, HBD 1, PSA 91.8, QED 0.58
Compound (SMILES): CC(C)c1cccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)c1
InChIKey: CTKAREQKSAVKGM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC1 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 99.91 nM (pChEMBL 7)
Descriptors: MW 455.58, ALogP 5.34, HBA 7, HBD 4, PSA 116.24, QED 0.18
Compound (SMILES): COc1ccc(CN(CC(=O)NC(C)C)C(=O)CCCCCn2cc[n+](C)c2/C=N\O)cc1.[I-]
InChIKey: QNLAEALKIXGECE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of sarin inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: Kd = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 458.58, ALogP 2.24, HBA 6, HBD 2, PSA 100.04, QED 0.16
Compound (SMILES): N#Cc1ncc(F)c(N(Cc2ccc3c(c2)OCO3)c2ccc(OCC(F)(F)F)cc2)n1
InChIKey: NNBABMQLRJANPM-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki > 5100 nM (pChEMBL 5.291999816894531)
Descriptors: MW 446.36, ALogP 4.5, HBA 7, HBD 0, PSA 80.5, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccn4)c(Cl)c3)c3c(N)ncnc32)C1
InChIKey: RVCKMZIQUFKZFD-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain expressed in baculovirus by Z'-LYTE assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 489.97, ALogP 4.05, HBA 8, HBD 1, PSA 112.05, QED 0.41
Compound (SMILES): N#Cc1cccc(-c2cc(F)ccc2CC(c2cccnc2)c2cccnc2)c1
InChIKey: PJMUOIWFHIZXMR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 379.44, ALogP 5.53, HBA 3, HBD 0, PSA 49.57, QED 0.46
Compound (SMILES): N#Cc1ccc2c(c1)CN(C[C@@H]1C[C@H]1CCNC(=O)c1cc3cccnc3[nH]1)CC2
InChIKey: ZXMQIPPBQZMPBZ-NQIIRXRSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 399.5, ALogP 3.25, HBA 4, HBD 2, PSA 84.81, QED 0.67
Compound (SMILES): Cn1ncc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)n1
InChIKey: PZIQQHVUAHTSJN-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of dexamethasone-induced tyrosine amino transferase activity preincubated for 30 mins followed by dexamethasone addition measured after 20 hrs
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 587.56, ALogP 3.46, HBA 9, HBD 0, PSA 115.87, QED 0.26
Compound (SMILES): Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCOCC1
InChIKey: JFMDHVAWBLYOTK-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 = 218.5 nM (pChEMBL 6.659999847412109)
Descriptors: MW 359.82, ALogP 3.28, HBA 7, HBD 1, PSA 88.08, QED 0.77
Compound (SMILES): CC(=O)N1CCN(Cc2cn(S(=O)(=O)c3ccccc3Br)c3ccccc23)CC1
InChIKey: LYEUXDCTEXBXQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 476.4, ALogP 3.3, HBA 5, HBD 0, PSA 62.62, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1ccncc1-c1ccc(C(F)(F)F)cc1
InChIKey: CDCQVCWPAVTKNK-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells assessed as reduction in [14C]uric acid uptake measured after 5 mins by liquid scintillation counting method
Measurement: IC50 = 4059 nM (pChEMBL 5.389999866485596)
Descriptors: MW 316.3, ALogP 3.14, HBA 3, HBD 1, PSA 59.06, QED 0.95
Compound (SMILES): Cc1ccc(C)c(NC(=O)CC(c2ccccc2)c2ccccc2)c1
InChIKey: OAQMRNAVWYRUPY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 50750 nM (pChEMBL 4.289999961853027)
Descriptors: MW 329.44, ALogP 5.46, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)n1cc2c3c(cccc31)OC(CO)=C2
InChIKey: QAEUAJQTMDSELV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 377.42, ALogP 3.76, HBA 5, HBD 1, PSA 68.53, QED 0.59
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(N)=O
InChIKey: HTAJYXZKGDUMHF-VMDGZTHMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta-opioid receptor in Wistar rat brain membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 489.96, ALogP -0.25, HBA 6, HBD 6, PSA 176.64, QED 0.25
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(C)(C)C)cc1
InChIKey: ZNMIQISEBPJMOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 593.58, ALogP 6.43, HBA 7, HBD 1, PSA 93.53, QED 0.3
Compound (SMILES): Cc1ccccc1-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(C(N)=O)cnn2c1
InChIKey: MHTGGYVXYJYFRJ-XXBNENTESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 391.52, ALogP 3.73, HBA 5, HBD 3, PSA 98.44, QED 0.63
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4ccc(OC(F)(F)F)cc4)cc23)n1
InChIKey: WRJVXZDHOXZXQE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 371.32, ALogP 4.17, HBA 5, HBD 2, PSA 89.71, QED 0.56
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(-c2ccccc2C(=O)O)n[nH]1
InChIKey: CYMDBXJQRUMKSJ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of full length PHGDH (unknown origin) using 3-phosphoglycerate as substrate incubated for 60 mins in presence of PSAT1, PSPH by resazurin based diaphorase coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.46, ALogP 2.62, HBA 7, HBD 4, PSA 167.03, QED 0.32
Compound (SMILES): N#Cc1c[nH]c2nccc(-c3cccc(O)c3)c12
InChIKey: NSJGIUMXLVXGPU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 235.25, ALogP 2.81, HBA 3, HBD 2, PSA 72.7, QED 0.68
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc4c(C)nn(Cc5cccc(OCC6CCN(C(=O)CCC7=[N+]8C(=Cc9c(C)cc(C)n9[B-]8(F)F)C=C7)C6)c5)c4s3)C[C@H]2C)nc1
InChIKey: LOTHRXUGFSVEMG-AMLLJQFGSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inverse agonist activity at GAL4-fused human ERRalpha expressed in HEK293 cells assessed as inhibition of transcriptional activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 846.81
Compound (SMILES): CCCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: AXMKQFHQYPQAND-FFQJLOJNSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 405.5, ALogP 2.49, HBA 5, HBD 0, PSA 54.37, QED 0.44
Compound (SMILES): CC(C)(C)c1cccc(Oc2cccc(COc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c2)c1
InChIKey: JAAODMNQMFUMOM-NDEPHWFRSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 629.64, ALogP 5.77, HBA 9, HBD 3, PSA 163.84, QED 0.09
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: MXQYGOXQNSBPRR-RMKNXTFCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 19.21 nM (pChEMBL 7.71999979019165)
Descriptors: MW 374.82, ALogP 2.84, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): CSc1nc(Nc2cccc(Cl)c2)c2ccn(CC(Cl)c3ccccc3)c2n1
InChIKey: HEQUCPJVTDYAJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full length N-terminal His6-tagged Fyn expressed in baculovirus infected Sf21 cells using KVEKIGEGTYGVVYK as substrate after 10 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 58200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 429.38, ALogP 6.53, HBA 5, HBD 1, PSA 42.74, QED 0.21
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)cn3cc(-c4ccccc4)nc23)cc1
InChIKey: WDWAXYOZVLEGOK-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 420.47, ALogP 5.32, HBA 5, HBD 1, PSA 68.52, QED 0.42
Compound (SMILES): O=C(NCc1ccccc1)C1CCN(c2cc(Oc3ccc(F)cc3F)ncn2)CC1
InChIKey: GHGUTJJZGLZDNJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.45, ALogP 4.08, HBA 5, HBD 1, PSA 67.35, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)C2(C(=O)Nc3ccc(Oc4cc(N)ncn4)c(F)c3)CC2)cc1
InChIKey: DWKOPPQTKMKNFI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 45 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.43, ALogP 3.36, HBA 7, HBD 3, PSA 128.46, QED 0.48
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(C#N)cc2sc(N3CC=CCC3)nc12
InChIKey: AXSPHWVQZDLQGR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 379.45, ALogP 3.19, HBA 7, HBD 1, PSA 95.04, QED 0.7
Compound (SMILES): COc1ccc(-c2ccccc2NCCCn2cnc(C)c2)cc1OC
InChIKey: XNQLQDITTIIZOI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human N-terminal His6-tagged QC expressed in Escherichia coli BL21(DE3) using H-gln-gln-H as substrate in presence of NADH/H+ after 15 mins by glutamic acid dehydrogenase coupled spectrophotometric method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 351.45, ALogP 4.38, HBA 5, HBD 1, PSA 48.31, QED 0.61
Compound (SMILES): Cc1cc(C)n(C(=O)c2coc(-c3cccc(O)c3)n2)n1
InChIKey: HKBOBOYCOZWFQY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]cAMP as substrate after 30 mins
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 283.29, ALogP 2.55, HBA 6, HBD 1, PSA 81.15, QED 0.78
Compound (SMILES): CNc1nc(CCc2cccnc2)nc2sc(C(=O)O)c(C)c12
InChIKey: INTMXGKJYIDPDY-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 328.4, ALogP 2.92, HBA 6, HBD 2, PSA 88, QED 0.75
Compound (SMILES): CCC(=O)NC[C@@H]1CN(C)c2ccccc2[C@@H]1c1ccccc1
InChIKey: HNMWKCMRAWZGLT-OXQOHEQNSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 308.43, ALogP 3.41, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CCN(CC)Cc1ccc(NC(=O)c2ccccc2)c(C(=O)C(=O)N(CC)CC)c1
InChIKey: LVQOYSSNRSANSB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 409.53, ALogP 3.83, HBA 4, HBD 1, PSA 69.72, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)cnc2Cl)C1
InChIKey: MDURPWFKFWBOHZ-HNNXBMFYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP-1 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 499.96, ALogP 2.98, HBA 7, HBD 2, PSA 126.39, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: TXEBNKKOLVBTFK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human N-terminal His-tagged FGFR4 cytoplasmic domain (781 to 133 residues) expressed in baculovirus expression system using tyr 04 peptide as substrate measured within 90 mins by Z-LYTE assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 509.39, ALogP 6.8, HBA 6, HBD 2, PSA 85.37, QED 0.27
Compound (SMILES): Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(CCF)n1-c1ccc(F)cc1OC(F)F
InChIKey: ABBOJTGMRPEPDS-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (671 to 984 residues) expressed in African Green Monkey CV-1 cells assessed as inhibition of aldosterone-induced transactivation activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.47, ALogP 4.69, HBA 5, HBD 1, PSA 77.4, QED 0.47
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: YDCHYUBYEHMEPA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 331.37, ALogP 3.98, HBA 2, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccccc2)c2cc[nH]c(=O)c21
InChIKey: YCCIGZDTXLSNIN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 394.45, ALogP 3.73, HBA 5, HBD 1, PSA 81.16, QED 0.57
Compound (SMILES): Cc1[nH]c(-c2ccccc2)cc1C(N)=O
InChIKey: CJXRIVBNRCQKLJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 200.24, ALogP 2.09, HBA 1, HBD 2, PSA 58.88, QED 0.77
Compound (SMILES): Cc1nnc2n1[C@H]1CCN(CC[C@H](NC(=O)C3CCC(F)(F)CC3)c3ccccc3)C[C@H]1CC2
InChIKey: FQDNCFMDNVWTMH-VJBWXMMDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in HEK 293 Glosensor cells assessed as reduction in RANTES-induced intracellular calcium levels preincubated for 30 mins followed by RANTES addition measured at 2 secs time interval for 5 mins by Fluo-4-AM dye based fluorescence assay
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 471.6, ALogP 4.47, HBA 5, HBD 1, PSA 63.05, QED 0.68
Compound (SMILES): N#Cc1cnn2c1ncc1cccnc12
InChIKey: DAJNYPQHOKQWDJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) using biotinylated H3 derived peptide as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by AlphaLISA method
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 195.19, ALogP 1.15, HBA 5, HBD 0, PSA 66.87, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cccc(-n2c(S)nc3ccccc3c2=O)c1
InChIKey: PXBJMZQLELJETO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 333.39, ALogP 1.32, HBA 6, HBD 2, PSA 95.05, QED 0.55
Compound (SMILES): COc1ccc(CCNc2c(C)nc3c(N4CCOCC4)nccn23)c(Br)c1
InChIKey: AKOIZULKKAEICR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal GST-tagged PDE10A1 (2 to 789 residues) expressed in baculovirus infected Sf9 cells using fluorescein-labeled cAMP as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 446.35, ALogP 3.3, HBA 7, HBD 1, PSA 63.92, QED 0.63
Compound (SMILES): C[C@]1(C(=O)O)CC[C@@](C)(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIKey: SXVSUPYHNNTUMY-FTJBHMTQSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 538.53, ALogP 5.18, HBA 7, HBD 3, PSA 135.5, QED 0.32
Compound (SMILES): CCNC(=O)NCCc1cccc2ncc(OC)cc12
InChIKey: LQQXFVNUQUKSCD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 273.34, ALogP 2.1, HBA 3, HBD 2, PSA 63.25, QED 0.88
Compound (SMILES): OCc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1Cl
InChIKey: HGMLOQOHAYKVJN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine D3 receptor
Measurement: Ki > 3030 nM (pChEMBL 5.519000053405762)
Descriptors: MW 356.86, ALogP 3.03, HBA 4, HBD 2, PSA 55.39, QED 0.75
Compound (SMILES): O=S(=O)(c1cc(F)cc(F)c1)c1cnc2c(F)cccc2c1-c1ccc(F)cc1
InChIKey: TUYNCXNLDTZQCP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebrocortical membranes after 60 mins
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 417.38, ALogP 5.29, HBA 3, HBD 0, PSA 47.03, QED 0.43
Compound (SMILES): CC(C)CNC(=O)c1ccc(NC(=O)C2CCCO2)cc1
InChIKey: IIGIAXPKUFXNSS-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 290.36, ALogP 2.19, HBA 3, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): O=C(CC1(C2CCCCC2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: WVMAEGYWMNUMKW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 347.5, ALogP 2.57, HBA 3, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ncnc3[nH]ccc23)cc1
InChIKey: AXFXKEQHDQJNRK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 274.31, ALogP 1.27, HBA 4, HBD 2, PSA 101.73, QED 0.73
Compound (SMILES): Cn1c(-c2ccc(CN3CCOCC3)cc2)cc2onc(-c3ccccc3)c2c1=O
InChIKey: TYFDJJNBSDHYLQ-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 401.47, ALogP 3.69, HBA 6, HBD 0, PSA 60.5, QED 0.52
Compound (SMILES): CCN(CCCCCCNC(=O)COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: AVWUGHMJDIEZKS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine iodide as substrate after 15 mins in presence of BuChE inhibitor iso-OMPA by Ellman's method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 632.75, ALogP 6.07, HBA 9, HBD 1, PSA 108.7, QED 0.13
Compound (SMILES): C[C@H](c1cccc2c1CNCC2)n1c(=O)oc2cc(S(=O)(=O)Nc3ncns3)ccc21
InChIKey: WPLZOHYVBARFAX-GFCCVEGCSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 channel in human DRG neurons assessed as reduction of TTX-sensitive current by whole cell patch clamp assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 457.54, ALogP 2.5, HBA 9, HBD 2, PSA 119.12, QED 0.47
Compound (SMILES): c1cnc2[nH]cc(-c3ccnc(N4CCCC4)n3)c2c1
InChIKey: YUICVGMWAHXZED-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 265.32, ALogP 2.62, HBA 4, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/C1CCCN1Cc1ccccc1)C2
InChIKey: SDIVBCXPRPMWCU-LDADJPATSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 4.03, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): O=C(c1cc(Cl)ccc1-n1nccn1)N1C[C@@H]2CN(c3nc4cc(Cl)ccc4o3)C[C@@H]2C1
InChIKey: LULPIXQVSHYLQL-OKILXGFUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.33, ALogP 3.92, HBA 7, HBD 0, PSA 80.29, QED 0.45
Compound (SMILES): CC(C)CN(CCc1ccc(Br)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: WDVUKPMRFMWTDG-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.39, ALogP 3.32, HBA 5, HBD 2, PSA 74.07, QED 0.72
Compound (SMILES): C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@]1(C)O
InChIKey: PCODDYHHQZPAJY-ZANVPECISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-H-3] mibolerone from wild-type androgen receptor (unknown origin) expressed in Freestyle293F cells measured after 3 hrs dextran/charcoal based method
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 250.73, ALogP 2.56, HBA 3, HBD 1, PSA 47.26, QED 0.83
Compound (SMILES): N=C(N)NC(=O)OCc1cccc(N2CCN(c3cccnc3)CC2)c1F.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: BNBILCFIFNNGLI-LREBCSMRSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells preincubated for 20 mins followed by [14C]-benzylamine addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 372.4, ALogP 1.67, HBA 6, HBD 3, PSA 107.57, QED 0.56
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1c(F)cccc1Oc1cccc(O)c1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: SHZJITZSGHNGAS-USJNNXEMSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of 5CF-GPMQSpTPLNG-NH2 binding to myc-tagged human Plk1 PBD expressed in HEK-293T cells incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 989.05, ALogP 2.62, HBA 13, HBD 9, PSA 314.07, QED 0.04
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnc(N2CCN(C(=O)c3noc(-c4cc(C(C)C)c(O)cc4O)c3-c3ccc(CN4CCOCC4)cc3)CC2)nc1
InChIKey: NJSAZZSDVHLKCN-UUWRZZSWSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 789.89, ALogP 4.64, HBA 13, HBD 3, PSA 183.69, QED 0.15
Compound (SMILES): CC(=O)Nc1ccc2c(c1)N(C)C(=O)[C@@H](NC(=O)c1cc(Cc3ccccc3)on1)CO2
InChIKey: IIZWFTNGDCXXNB-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated for 1 hr followed by ATP addition measured after 5 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 434.45, ALogP 2.38, HBA 6, HBD 2, PSA 113.77, QED 0.64
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(-n2ncc3cc(-c4ccc(Cl)cc4F)ccc32)cc1F
InChIKey: ADQIFEHNZMJPGX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inhibition of peak current after 50 secs by automated patch clamp assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 496.32, ALogP 4.97, HBA 5, HBD 1, PSA 81.06, QED 0.43
Compound (SMILES): C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1Oc1ccc(Oc2ccccc2)cc1
InChIKey: XCBRTVOVZHZQQC-CPJSRVTESA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 466.58, ALogP 5.85, HBA 5, HBD 1, PSA 77.1, QED 0.35
Compound (SMILES): O=C(OCC(COC(=O)c1cc(O)c(O)c(Br)c1)OC(=O)c1cc(O)c(O)c(Br)c1)c1cc(O)c(O)c(Br)c1
InChIKey: DZBWFJZVSDEDHI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 737.1, ALogP 4.45, HBA 12, HBD 6, PSA 200.28, QED 0.11
Compound (SMILES): Cn1nc(C2(c3ccccc3)CC2)nc1-c1cnc(N)c(-n2nnc3ccccc32)n1
InChIKey: NNUYQWVLMLAQAS-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 409.46, ALogP 2.67, HBA 9, HBD 1, PSA 113.22, QED 0.49
Compound (SMILES): C[C@@H]1CN(C)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: CMNDKWKCXCSRGN-LLVKDONJSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 300.37, ALogP 0.38, HBA 7, HBD 0, PSA 67.15, QED 0.8
Compound (SMILES): Fc1ccc(-c2c(F)cccc2NCCCn2ccnc2)cc1
InChIKey: LVWHJHCVABUXQR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human N-terminal His6-tagged QC expressed in Escherichia coli BL21(DE3) using H-gln-gln-H as substrate in presence of NADH/H+ after 15 mins by glutamic acid dehydrogenase coupled spectrophotometric method
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 313.35, ALogP 4.33, HBA 3, HBD 1, PSA 29.85, QED 0.69
Compound (SMILES): Cc1cccc(Oc2cccc(COc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c2)c1
InChIKey: SJODWDYPTIHSMK-SANMLTNESA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 587.56, ALogP 4.78, HBA 9, HBD 3, PSA 163.84, QED 0.11
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3nc4ccccc4s3)c(C)c2)ncn1
InChIKey: MVVMXYWHIRXROA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) expressed in baculovirus infected Sf21 cells in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.47, ALogP 4.87, HBA 7, HBD 3, PSA 101.06, QED 0.44
Compound (SMILES): NC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NCc1cc(F)ccc1F
InChIKey: KKHYJYDEGGYOIC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 411.44, ALogP 4.42, HBA 6, HBD 3, PSA 92.93, QED 0.44
Compound (SMILES): O=C(O)Cc1cccc(O[C@H]2CN[C@H](C(=O)O)C2)c1
InChIKey: WAOAEARZVBWLAL-MNOVXSKESA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]NF608 from eGFP-fused recombinant rat full length GluK1 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 265.26, ALogP 0.51, HBA 4, HBD 3, PSA 95.86, QED 0.72
Compound (SMILES): CC(C)=C/C=C1\C(=O)N(C)c2ccccc21
InChIKey: WJYVWRXGGWOEMJ-XFXZXTDPSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) using PHOME as substrate after 40 mins by fluorescence photometric method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 213.28, ALogP 3.01, HBA 1, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): COc1cc(C#N)ccc1S(=O)(=O)N(C)c1ccc2c(c1)cc(C)c(=O)n2C
InChIKey: CYGPGDIEHJBXQV-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 397.46, ALogP 2.55, HBA 6, HBD 0, PSA 92.4, QED 0.67
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIKey: XSVNPOMPSPGRRX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of human GAT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 338.41, ALogP 2.81, HBA 4, HBD 1, PSA 50.8, QED 0.93
Compound (SMILES): CNC(=O)c1cnn2ccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nc12
InChIKey: BFPNQLBXFZUNIJ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 437.45, ALogP 3.51, HBA 7, HBD 1, PSA 80.35, QED 0.53
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)NC(=O)NC4CCCCC4)cc3)nc3ccccc3c2=O)cc1
InChIKey: VJWBSFQBXSDGOR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 621.74, ALogP 4.45, HBA 9, HBD 3, PSA 148.49, QED 0.18
Compound (SMILES): CC1(C)Oc2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)ccc2-c2[nH]c(-c3c(F)cccc3Cl)nc21
InChIKey: XPVBWYVWFGIWAS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 252.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 515.89, ALogP 7.43, HBA 3, HBD 2, PSA 67.01, QED 0.28
Compound (SMILES): Cc1[nH]c(-c2ccccc2Oc2ccccc2)c2c1C(=O)CCC2
InChIKey: KLYIVVNLQIHWNI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 317.39, ALogP 5.3, HBA 2, HBD 1, PSA 42.09, QED 0.71
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](CCC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: TYGBLKRCTVCWHX-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.59, ALogP 4.7, HBA 6, HBD 0, PSA 85.27, QED 0.39
Compound (SMILES): O=c1[nH]c2ccccc2nc1-c1cccc([N+](=O)[O-])c1
InChIKey: UPGBPLJAOKBTFT-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.24, ALogP 2.5, HBA 4, HBD 1, PSA 88.89, QED 0.57