lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2N)cc1
InChIKey: UZWUYWIFMNRALX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of recombinant human 17beta-HSD2 expressed in HEK293 cells using estradiol as substrate after 10 mins in presence of radiolabeled tracer substrate by scintillation counting method
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 338.86, ALogP 4.02, HBA 3, HBD 2, PSA 72.19, QED 0.83
Compound (SMILES): CN1C(=O)C2CN(Cc3c2c2ccc4ccccc4c2n3Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: UCCGFQJVFMUYJR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus-infected Sf9 insect cells using RHKK(Ac)AMC as substrate after 90 mins by fluorimeter
Measurement: Ki = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 454.49, ALogP 3.45, HBA 5, HBD 2, PSA 94.88, QED 0.37
Compound (SMILES): COc1cnc2c(c1)C(=O)c1c-2n(CCCNC(C)C)c(=O)c2cc([N+](=O)[O-])ccc12
InChIKey: XOJIAQZVODHKEX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) assessed as decrease in hydrolysis of phosphodiester linkage between tyrosine residue and the 3' end of 5'-[32P]-DNA after 15 mins by PAGE analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 422.44, ALogP 2.91, HBA 8, HBD 1, PSA 116.36, QED 0.28
Compound (SMILES): CC(=O)NC(C)c1nc(-c2ccc(OCCN3c4ccccc4Oc4ccccc43)cc2)no1
InChIKey: FBUFIVDJQRSOFP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4N fused human PPARalpha LBD expressed in HEK293 cells co-expressing TK-MH100x4-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 456.5, ALogP 5.26, HBA 7, HBD 1, PSA 89.72, QED 0.41
Compound (SMILES): COCC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(C#N)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: GKIQVUSVOGOOKW-AREMUKBSSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 548.59, ALogP 3.15, HBA 6, HBD 3, PSA 130.28, QED 0.41
Compound (SMILES): Cc1ccc2nc(-c3cccs3)c(NCCc3ccccc3)n2c1
InChIKey: QSFQMTPMTCVYEU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.46, ALogP 5.03, HBA 4, HBD 1, PSA 29.33, QED 0.56
Compound (SMILES): O=c1c(/C=N/c2cc3ccccc3cc2O)coc2ccccc12
InChIKey: MERKDDOGDVRZSV-SRZZPIQSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 315.33, ALogP 4.4, HBA 4, HBD 1, PSA 62.8, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O
InChIKey: FHQJHPVCFALPOR-ZDBZRNHKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 935.14, ALogP -1.79, HBA 13, HBD 10, PSA 330.42, QED 0.09
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccc(I)cc2)c1)C(=O)O
InChIKey: CTZXQQIXGYYUBM-VWLOTQADSA-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 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 699.43, ALogP 5.07, HBA 9, HBD 3, PSA 163.84, QED 0.07
Compound (SMILES): O=C(c1cnn2cc(Br)ccc12)N1CCN(C(=O)c2ccc(Br)cc2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: WKKAVTNXNVPCCN-QHCPKHFHSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Binding affinity to full-length human recombinant His6-tagged eIF4A3 expressed in Escherichia coli BL21(DE3) by surface plasmon resonance assay
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 602.71, ALogP 5.85, HBA 4, HBD 0, PSA 57.92, QED 0.3
Compound (SMILES): CCCCCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CCC(CO)=C[C@@H]21
InChIKey: FYHIVHSWDVHSCA-FCHUYYIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 370.58, ALogP 6.52, HBA 2, HBD 1, PSA 29.46, QED 0.44
Compound (SMILES): O=C(O)CC1CCC2(CC1)CCN(c1ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cn1)CC2
InChIKey: HMTQTKXSPAGAQJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 472.51, ALogP 5.9, HBA 4, HBD 2, PSA 82.11, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cc(O)nc4[nH]nc(C)c34)cc2)c1
InChIKey: FPCLYJNWIPGJNM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 2264 nM (pChEMBL 5.639999866485596)
Descriptors: MW 373.42, ALogP 4.59, HBA 4, HBD 4, PSA 102.93, QED 0.42
Compound (SMILES): CC1(C)OOC2(CCC(C(=O)Nc3ccc4ncnc(Nc5cccc(Cl)c5)c4c3)CC2)OO1
InChIKey: YEOQLUSHLPPCDY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system by Z'-Lyte assay
Measurement: IC50 = 11.42 nM (pChEMBL 7.940000057220459)
Descriptors: MW 484.94, ALogP 5.5, HBA 8, HBD 2, PSA 103.83, QED 0.47
Compound (SMILES): COc1ccc([C@H](C)N2CC[C@](CCC(N)=O)(c3ccc(F)cc3)OC2=O)cc1
InChIKey: HKZQWVNTJGGIBS-OYHNWAKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 400.45, ALogP 3.9, HBA 4, HBD 1, PSA 81.86, QED 0.76
Compound (SMILES): CCC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1C)CCC2
InChIKey: PVXOKBVXKIEVAD-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.44, ALogP 4.15, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): N#C/C(=N\Nc1cc(Cl)cc(C(F)(F)F)c1)C(=O)c1cc(-c2ccco2)on1
InChIKey: ASXMOJVUQQDEAB-ZMOGYAJESA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Antagonist activity at mouse EPAC2 assessed as inhibition of EPAC2-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 408.72, ALogP 4.78, HBA 7, HBD 1, PSA 104.42, QED 0.37
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(F)c3)c3c(N)ncnc32)C1
InChIKey: NEIPNPWJQGINQS-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 366.4, ALogP 2.56, HBA 6, HBD 1, PSA 89.93, QED 0.72
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCOCC3)nc2cc1OC(C)C
InChIKey: VNIMYVDGRUCMBP-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 415.54, ALogP 2.77, HBA 8, HBD 1, PSA 71.98, QED 0.77
Compound (SMILES): CN(C)Cc1ccc(C(=O)Nc2cccc(-c3nc4ccc(OCCCN5CCCC5)cc4o3)c2)cc1
InChIKey: MYKNCJPLMJTHDR-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK293 cells assessed as inhibition of CpGB-induced NF-kappaB activation after 24 hrs by spectrophotometry based SEAP reporter gene assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 498.63, ALogP 5.67, HBA 6, HBD 1, PSA 70.84, QED 0.28
Compound (SMILES): Clc1ccc2c(Cc3c[nH]c4cc(Cl)ccc34)c[nH]c2c1
InChIKey: VOHXTYCFOKFNAI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: IC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 315.2, ALogP 5.55, HBA 0, HBD 2, PSA 31.58, QED 0.49
Compound (SMILES): Cc1c(CN(C)C)c2ccccc2n1Cc1ccc(C(=O)NO)cc1
InChIKey: AWFYSKUENHXUOS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG-His-tagged HDAC1 expressed in Sf21 cells using RHKK(Ac) as substrate after 60 mins by fluorimetric method
Measurement: IC50 = 9730 nM (pChEMBL 5.010000228881836)
Descriptors: MW 337.42, ALogP 3.18, HBA 4, HBD 2, PSA 57.5, QED 0.56
Compound (SMILES): COc1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1OC
InChIKey: SNJHGKXCZUYMSO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant 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 immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 358.4, ALogP 4.45, HBA 6, HBD 1, PSA 69.16, QED 0.57
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OCc2ccc(C(=O)O)cc2)cc1.Cl.Cl
InChIKey: QETFKWTUKGFJOU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of FLAG-tagged human DPP8 expressed in 293-F cells pre-incubated for 20 mins before Gly-Pro-pNA substrate addition and measured after 90 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.55, ALogP 5.08, HBA 5, HBD 2, PSA 102.51, QED 0.47
Compound (SMILES): O=S1(=O)NCN(C2CC2)c2ccc(Oc3ccccc3)cc21
InChIKey: RXFBWHUKXZCPCA-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 712.85 nM (pChEMBL 6.150000095367432)
Descriptors: MW 316.38, ALogP 2.7, HBA 4, HBD 1, PSA 58.64, QED 0.95
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(C(C)(C)C)cc3)nc12
InChIKey: FBQWVNMHUBKEIP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 483.63, ALogP 5.24, HBA 7, HBD 1, PSA 72.92, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=[Se])NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: VGKHVFVLNJLNSD-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 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 90.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 474.4
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@]2(C)CCOC2)c1O
InChIKey: DNXKACKCTLURQN-FZKQIMNGSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 414.91, ALogP 3.23, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): O=c1oc2c([N+](=O)[O-])c(O)c(Br)cc2cc1-c1nnn[nH]1
InChIKey: AQJFPDDDKBWBAG-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 DMR assay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 354.08, ALogP 1.35, HBA 8, HBD 2, PSA 148.04, QED 0.4
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(-c3cccc(CCC(=O)O)c3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: ULXPNGMLUPLOIA-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 510.52, ALogP 5.45, HBA 5, HBD 3, PSA 125.02, QED 0.41
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCCCN1CCc2ccccc2C1
InChIKey: VSHYNQQFOYDVKU-BMRADRMJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 552.76, ALogP 6.8, HBA 4, HBD 0, PSA 42.01, QED 0.18
Compound (SMILES): O[C@H]1CC[C@@H](Oc2ccc(-c3ccn4c(CC(F)(F)F)nnc4c3Cl)cc2Cl)CC1
InChIKey: BXDBIBWQAOOKSS-BETUJISGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 460.28, ALogP 5.49, HBA 5, HBD 1, PSA 59.65, QED 0.56
Compound (SMILES): CN(C/C=C/c1ccc(Cl)cc1Cl)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: CQQDNPDSUYIQAA-VEELZWTKSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.3, ALogP 5.46, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cccc(F)c2)cc1
InChIKey: CDTITEFHEUMHTO-RUDMXATFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 374.4 nM (pChEMBL 6.429999828338623)
Descriptors: MW 320.35, ALogP 2.12, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): O=C1c2ccccc2NC(c2ccccc2F)N1CCOc1ccc(-c2nc3ccccc3n2Cc2ccncc2)cc1
InChIKey: FZCCKANRIGBSDR-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 569.64, ALogP 6.93, HBA 6, HBD 1, PSA 72.28, QED 0.22
Compound (SMILES): COc1ccc(N2CCC3(CCN(CCCSc4nnc(-c5ccccc5)n4C)CC3)CC2)cc1
InChIKey: RBVCBWQAGOAYTL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 97.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 491.71, ALogP 5.36, HBA 7, HBD 0, PSA 46.42, QED 0.31
Compound (SMILES): CC[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(C#CCCCC(=O)N3CCOCC3)c2c(=O)n1-c1ccccc1
InChIKey: NNGQTCRXUOXQDN-VWLOTQADSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 96.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 576.66, ALogP 3.57, HBA 10, HBD 2, PSA 152.05, QED 0.24
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc(C(N)=O)cc4)cc3c21
InChIKey: IUDIKPNVSLVFJM-AWEZNQCLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in insect cells using RRRFRPASPLRGPPK peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.44, ALogP 4.49, HBA 5, HBD 1, PSA 86.69, QED 0.47
Compound (SMILES): O=C(Cn1c(C2CC2)nc2cc(Cl)c(Cl)cc21)N/N=C/c1ccc(Cl)cc1
InChIKey: YKEVLDFPPSGOPS-NUGSKGIGSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate pretreated for 15 mins followed by substrate addition by phenol red based spectrophotometric method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 421.72, ALogP 5.02, HBA 4, HBD 1, PSA 59.28, QED 0.46
Compound (SMILES): Clc1ccc(SCc2nc(-c3ccncc3)n[nH]2)cc1
InChIKey: HWONWQLQPGMRLG-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 302.79, ALogP 3.81, HBA 4, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)=O)CC[C@]5(C(=O)NCCN)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: RSOVTNYEAZHTKD-ODLWIBRJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Uncompetitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Cornish-Bowden plot method
Measurement: Ki = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 542.81, ALogP 5.66, HBA 5, HBD 2, PSA 98.49, QED 0.44
Compound (SMILES): Cn1cnc2c1cc(C(=O)Nc1ccccc1)n2C
InChIKey: XKWUTHWJRZPXDV-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.29, ALogP 2.16, HBA 4, HBD 1, PSA 51.85, QED 0.76
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3Cl)cc2/C1=C/c1ccc[nH]1
InChIKey: PYPYLQHZPQEWQO-ZZODWALSSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.86, ALogP 3.62, HBA 3, HBD 4, PSA 94.22, QED 0.49
Compound (SMILES): c1ccc(CC2CCN(CCCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: KFLNWXRTOVPODK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 465.65, ALogP 5.59, HBA 5, HBD 0, PSA 46.84, QED 0.29
Compound (SMILES): N#Cc1c(-c2cccs2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O
InChIKey: ZQPMIKRRDOTCOC-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human ACMSD expressed in Pichia pastoris using ACMS as substrate by coupled spectrophotometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.43, ALogP 3.36, HBA 6, HBD 2, PSA 106.84, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCC(=O)NCCCOCCOCCOCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: MQAIPFHUNHADPM-RYEHYUSPSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1467.74
Compound (SMILES): O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(c2ccccc2)C1
InChIKey: BSBYIGMCJVUHQV-KRWDZBQOSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 459.48, ALogP 2.74, HBA 6, HBD 2, PSA 100.09, QED 0.45
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC[C@]314
InChIKey: COWPSJNBNXKHSF-ILYRNNJESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 644.67, ALogP 4.39, HBA 7, HBD 1, PSA 109.52, QED 0.4
Compound (SMILES): COc1ccc(-c2noc(N)c2S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: XOVLRGKZVFYCME-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP -0.77, HBA 8, HBD 3, PSA 181.6, QED 0.64
Compound (SMILES): O=C1C=CC(=O)C(Cc2ccccc2)=C1
InChIKey: KVKMULGEKPFYLQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectroscopy
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 198.22, ALogP 1.86, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccc(F)c(F)c1)B(O)O
InChIKey: NOUFGJXBMSVSAG-PMACEKPBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human HL60 cells using Suc-LLVYaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.29
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3)N1CC(F)(F)C1
InChIKey: FCHGTDVHYGWCGJ-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 363.42, ALogP 4.39, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCCCCCCCCCOc2ccc3c(c2)NC(=O)CC3)C1
InChIKey: DNLVWUGWSPNABX-AREMUKBSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assessed as cAMP inhibition by BRET assay
Measurement: EC50 = 1458.8 nM (pChEMBL 5.840000152587891)
Descriptors: MW 532.73, ALogP 5.81, HBA 6, HBD 2, PSA 77.29, QED 0.24
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)c1
InChIKey: XVXXUEGVEYMXOM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 458.56, ALogP 3.75, HBA 5, HBD 2, PSA 87.9, QED 0.5
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCCCCCN1CCCC1
InChIKey: JPZBGYAKFYXSAQ-FBMGVBCBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 450.62, ALogP 6.16, HBA 4, HBD 1, PSA 50.8, QED 0.28
Compound (SMILES): CCc1ccc(/C=C2\SC(=O)N(CCCCCNC(=O)c3ccc(Nc4ccc([N+](=O)[O-])c5nonc45)cc3)C2=O)cc1
InChIKey: NAARPGWWUHCAPA-BWAHOGKJSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to recombinant full-length N-terminal hexahistidine-tagged c-Myc (353 to 437 residues) bHLH-ZIP domain (unknown origin) expressed in Escherichia coli BL21 DE3 (pLysS) by fluorescence polarization assay
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 600.66, ALogP 6.07, HBA 10, HBD 2, PSA 160.57, QED 0.08
Compound (SMILES): Cc1csc2c(-n3nc(Nc4ccc(N5CCN([C@H]6C[C@@H]7CC[C@H]6C7)CC5)c(Cl)c4)nc3N)nc(Cl)nc12
InChIKey: VMMYOXWMJSIMQE-GUXCAODWSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl in human HeLa cells assessed as reduction in AKT phosphorylation at Ser 473 residues pre-incubated for 1 hr before preclustered anti-Axl antibody stimulation by Western blot analysis
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 570.55, ALogP 5.52, HBA 10, HBD 2, PSA 101.02, QED 0.3
Compound (SMILES): Cc1ccc(-c2cc3c(NC(CC4CCCCC4)P(=O)(O)O)ncnc3s2)cc1
InChIKey: FFVLJGPYNPYDCH-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of N-terminal His-tagged human recombinant FPPS expressed in Escherichia coli BL21 (DE3) using GPP and [3H]-IPP as substrate preincubated for 10 mins before substrate addition measured after 8 mins by liquid scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.5, ALogP 5.55, HBA 5, HBD 3, PSA 95.34, QED 0.44
Compound (SMILES): O=C(NCCCCc1ccccc1)n1cnc2ccccc21
InChIKey: GVYLBEIMGTYIHI-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in HEK293 cells using fluorogenic substrate Rbm-14-12 preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorogenic assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 293.37, ALogP 3.62, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): Cn1nc(-c2cccc3ccccc23)cc1-c1cccnn1
InChIKey: XQXTUUPFLDNRNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 286.34, ALogP 3.7, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): CC(=O)N(C)Cc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: DETMXRBVADAKAO-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 471.94, ALogP 4.53, HBA 4, HBD 1, PSA 71.41, QED 0.44
Compound (SMILES): Cc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\OCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2
InChIKey: XDYOZBDORGQQDV-XKKHQZTASA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of full length human C-terminal His6-tagged CDK1/N-terminal GST-tagged CyclinB expressed in baculovirus infected sf21 cells after 10 mins in presence of [gamma32P]ATP by beta counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.5, ALogP 0.32, HBA 10, HBD 6, PSA 162.1, QED 0.19
Compound (SMILES): Cc1ncc(F)cc1NC(=O)C[C@@H](C)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2c(F)cccc21
InChIKey: ZNAKDMFILDGMFZ-ASSNKEHSSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2a expressed in HEK293 cells using GAL4-VP16 fusedTNFalpha (1 to 76)-NTF as substrate after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 457.48, ALogP 2.45, HBA 5, HBD 2, PSA 94.64, QED 0.72
Compound (SMILES): COC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIKey: XMJYDAHUKTUSSP-WNVHQBAKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 511.58, ALogP 4.08, HBA 7, HBD 2, PSA 136.87, QED 0.18
Compound (SMILES): CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: KYYSZUOMVIDLIL-LVIOGHJBSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 741.85, ALogP -0.24, HBA 8, HBD 8, PSA 253.14, QED 0.08
Compound (SMILES): C[C@@H](c1ccc(OC(F)F)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O
InChIKey: OIQWLGJBQWZHOW-RCDICMHDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 436.43, ALogP 4.49, HBA 4, HBD 1, PSA 81.86, QED 0.66
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCN1CCOCC1
InChIKey: MBIOCGDCERRYSZ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 461.63, ALogP 3.07, HBA 7, HBD 2, PSA 72.81, QED 0.37
Compound (SMILES): C=CC(=O)NCc1cccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)c1
InChIKey: MFTYIZWDRWBBEF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR ( 668 to 1210 residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 513.58, ALogP 6.9, HBA 3, HBD 3, PSA 86.46, QED 0.2
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN3CCCCC3)c(O)c1)O2
InChIKey: GUEFWBGMYQHYFE-JJFYIABZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat brain cortex homogenates using acetylthiocholine iodide as substrate in presence of BuChE inhibitor tetraisopropyl pyrophosphoramide measured after 15 mins by Ellman's method
Measurement: IC50 = 8.78 nM (pChEMBL 8.0600004196167)
Descriptors: MW 395.46, ALogP 4.01, HBA 6, HBD 1, PSA 68.23, QED 0.77
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(C(=O)O)cc3)nn2)OC(C(=O)O)=C[C@@H]1NC(=O)NCCC(=O)O
InChIKey: DGKKDPSWUSYZSR-GGPQYSQQSA-N
Target: Sialidase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWR8
Assay: Inhibition of human N-terminal MBP-fused NEU4 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 576.52, ALogP -1.62, HBA 11, HBD 8, PSA 262.53, QED 0.14
Compound (SMILES): NC(=O)CNC(=O)C(NC(=O)C(CC1CCCCC1)NC(=O)c1ccno1)C1CCCCC1
InChIKey: RGRFKVBJKWTOOK-UHFFFAOYSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in CHO cells assessed as induction of intracellular calcium release measured for 300 secs by Fluo-3 AM dye-based fluorescence assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 461.56, ALogP 1.41, HBA 6, HBD 4, PSA 156.42, QED 0.41
Compound (SMILES): COC(=O)c1ccc2[nH]cc(Cc3c[nH]c4ccc(C(=O)OC)cc34)c2c1
InChIKey: BPLKUPGRQZBQAS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.39, ALogP 3.81, HBA 4, HBD 2, PSA 84.18, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: BFXKHTGHFWBLCF-LUWOMMDUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1311.55
Compound (SMILES): COc1cccc(/C(N)=N\C(=N/S(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)c1
InChIKey: GBALTQDOULZRTG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 606.54, ALogP 5.96, HBA 4, HBD 1, PSA 109.71, QED 0.22
Compound (SMILES): Fc1ccc(-c2cnc(-c3cccc(-c4cnc(-c5c[nH]c6cc(F)ccc56)[nH]4)c3)[nH]2)cc1
InChIKey: BITOXBRSWUNVGQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-EVNLDAEFK peptide as substrate measured after 60 mins by FRET assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 437.45, ALogP 6.56, HBA 2, HBD 3, PSA 73.15, QED 0.29
Compound (SMILES): Cc1cc(COc2ccc(CCC(=O)O)cc2C)cc(OC(C)C)c1
InChIKey: DAWIMDWFHGLNLT-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 342.44, ALogP 4.69, HBA 3, HBD 1, PSA 55.76, QED 0.76
Compound (SMILES): COc1ccc(CN2CCCN(CC3CCCCC3)C[C@@H]2C)cc1
InChIKey: XAONTPCMACQMHX-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 330.52, ALogP 4.17, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): C[C@@H]1NCCC[C@@H]1Nc1ncc(C(N)=O)c2sc(-c3ccccc3)cc12
InChIKey: LMQOZGSVTQQPFU-LRDDRELGSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin-induced G2/M phase arrest
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 366.49, ALogP 3.61, HBA 5, HBD 3, PSA 80.04, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)n1
InChIKey: HBHZLAAINLSPIE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 15 mins by HTFR assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 446.51, ALogP 5.26, HBA 6, HBD 3, PSA 95.59, QED 0.26
Compound (SMILES): O=C(Cc1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1)NCc1ccccc1
InChIKey: PQEUUIPIJGRXTL-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 398.47, ALogP 3.34, HBA 5, HBD 3, PSA 95.59, QED 0.42
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NC[C@@H](O)CO)c2)nc(C(F)(F)F)c1
InChIKey: RGGVYVZFTJNTOA-UTONKHPSSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 385.34, ALogP 1.43, HBA 6, HBD 4, PSA 117.7, QED 0.57
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCC3Cc4ccccc4C3)ccc21
InChIKey: KWLCTOBOVQSXQF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.52, ALogP 4.22, HBA 3, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1cccc([N+](=O)[O-])c1O)C(=O)O
InChIKey: PQJCIDNUVCXXID-RGENBBCFSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 334.22, ALogP 0.36, HBA 7, HBD 5, PSA 184.22, QED 0.27
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Cl)cc3)nc3nc4n(-c5ccc(S(N)(=O)=O)cc5)nc(C(C)=O)n4c(=O)c23)cc1
InChIKey: SMVILGFFGMAYRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 601.04, ALogP 4.27, HBA 10, HBD 1, PSA 151.54, QED 0.28
Compound (SMILES): CCCN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: UKNINZMNBQHDAV-QFIPXVFZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-S-citalopram from human SERT primary site (S1) expressed in African green monkey COS7 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 352.45, ALogP 4.59, HBA 3, HBD 0, PSA 36.26, QED 0.73
Compound (SMILES): Cc1cc(C2CN(C(=O)c3ccc(F)c(F)c3)CC(F)(F)C2)n2ncnc2n1
InChIKey: OBFMVPFVQFWXGP-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by IMAP assay
Measurement: IC50 = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 393.34, ALogP 2.98, HBA 5, HBD 0, PSA 63.39, QED 0.63
Compound (SMILES): Fc1ccc(Cl)cc1-c1cc(Nc2ccnc3cnn(CC4CCNCC4)c23)ccn1
InChIKey: WSKUVHWGDLASMU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 436.92, ALogP 5.03, HBA 6, HBD 2, PSA 67.66, QED 0.46
Compound (SMILES): COc1ccc(CCNc2nc(O)nc3ccccc23)cc1OC
InChIKey: VZSBNEKZGTXJDN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) aggregation expressed in Escherichia coli measured over 24 hrs by ThT-based fluorescence spectroscopic method
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 325.37, ALogP 3.01, HBA 6, HBD 2, PSA 76.5, QED 0.73
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CCC[C@H]2c2cccnc2)cc1
InChIKey: RPSWBRXHDTUJLR-NYDCQLBNSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 536.58, ALogP 5.51, HBA 4, HBD 0, PSA 56.75, QED 0.35
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCCN(Cc3ccc(C(N)=O)cc3)C2)nc2ccsc12
InChIKey: FEWSRHFOOGYBFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 512.64, ALogP 5.15, HBA 8, HBD 2, PSA 117.16, QED 0.35
Compound (SMILES): Cc1cc(-c2cccc3ccccc23)sc1C(=O)N1CCC(CO)CC1
InChIKey: KCRXRZYHSMXJDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 365.5, ALogP 4.72, HBA 3, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): O=C1NC(=O)/C(=C/c2cc(-c3cccs3)n(-c3ccc(Br)cc3)c2-c2cccs2)S1
InChIKey: XQVKEBSSUVUBGA-UNOMPAQXSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human His-tagged KGA (L123 to L669 residues) expressed in Escherichia coli BL21(DE3)pLysS using glutamine substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 513.46, ALogP 7.02, HBA 6, HBD 1, PSA 51.1, QED 0.3
Compound (SMILES): Cc1cc(CCC(=O)O)cc(C)c1-c1nc2ccc(-c3nnc(Nc4cccc(Cl)c4)o3)cc2[nH]1
InChIKey: LMSZAVQIIWOBAS-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 487.95, ALogP 6.31, HBA 6, HBD 3, PSA 116.93, QED 0.25
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3cccc(Br)c3)c3ccccc23)CC1
InChIKey: DWXNTRPXHMRBJM-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 448.39, ALogP 3.39, HBA 5, HBD 0, PSA 45.55, QED 0.61
Compound (SMILES): CC1(C)OB(c2ccccc2NC(=O)c2ccc(Oc3cccc(OC(F)(F)F)c3)nc2)OC1(C)C
InChIKey: STZYEWHZFAUXSO-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in baculovirus infected sf9 cells using PNPB as substrate after 5 mins by spectrophotometric method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 500.28