lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3cc(F)cc(N4CCCC4=O)c3)n2)cc1Cl
InChIKey: KNZHQPGRWNNTAZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 442.88, ALogP 4, HBA 7, HBD 2, PSA 106.26, QED 0.59
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2cccc(F)c2)c1-c1ccc(C(F)(F)F)cc1
InChIKey: CBZJLLZNDIZEFF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 434.38, ALogP 5.76, HBA 4, HBD 2, PSA 66.76, QED 0.29
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3Cc3ccc(F)cc3)cc2)cc1
InChIKey: RLDFFOWMOCUYFK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 541.65, ALogP 6.17, HBA 5, HBD 1, PSA 81.06, QED 0.25
Compound (SMILES): CN(CCOC(c1cccs1)c1ccnn1C)Cc1ccccc1
InChIKey: BFBXGOCDVLAVMA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cells membrane incubated for 60 mins by MicroBeta scintillation counter assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 341.48, ALogP 3.72, HBA 5, HBD 0, PSA 30.29, QED 0.63
Compound (SMILES): COC(=O)N[C@@H](Cc1ccccc1)C(=O)N(Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccccc2)cs1
InChIKey: JGFPNEFTGVMQEB-QHCPKHFHSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of recombinant human PTPbeta using DiFMUP as substrate preincubated for 10 mins followed by substrate addition and measured after 2 hrs
Measurement: IC50 = 3459 nM (pChEMBL 5.460000038146973)
Descriptors: MW 566.66, ALogP 4.53, HBA 7, HBD 3, PSA 137.93, QED 0.24
Compound (SMILES): COCCOc1ccc(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)cc1
InChIKey: ABSAYISMTQXQSP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.56, ALogP 4.13, HBA 8, HBD 1, PSA 77.97, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2c(NC(=O)c3cccnc3)sc3c2CCC3)cc1
InChIKey: ZDGJYIZLEAJFGA-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 87600 nM (pChEMBL 4.059999942779541)
Descriptors: MW 407.5, ALogP 3.82, HBA 5, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2c(CCCC#N)cc(CNCCO)cn2n1
InChIKey: NSSXZYBLHNZUMB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 425.54, ALogP 4.3, HBA 6, HBD 2, PSA 86.24, QED 0.39
Compound (SMILES): CS(=O)(=O)/N=C(/NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1)NCc1cccs1
InChIKey: ABTWQORMGHKZJQ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 534.49, ALogP 5.1, HBA 5, HBD 2, PSA 88.38, QED 0.25
Compound (SMILES): CC(C)c1nn(C(C)C)c2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc12
InChIKey: WGQWOAUHLRBBJE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human NCI-H292 cells harboring harboring wild type EGFR preincubated for 60 mins followed by EGF stimulation and measured after 8 mins by SULFO-TAG based electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.57, ALogP 3.87, HBA 10, HBD 1, PSA 120.48, QED 0.44
Compound (SMILES): COC(C)(C)/C=C/c1cc(O)ccc1O
InChIKey: IMZFUPJSYGVBOH-VOTSOKGWSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibition of rat brain microsomes nSMase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 208.26, ALogP 2.54, HBA 3, HBD 2, PSA 49.69, QED 0.75
Compound (SMILES): CC1CC(C)CN(c2ccc(C(CC(=O)O)C(F)(F)F)cc2NC(=O)Nc2ccc(C#N)cc2)C1
InChIKey: RAPAUYVEJJSOQF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-tryptophan as substrate incubated for 45 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 488.51, ALogP 5.81, HBA 4, HBD 3, PSA 105.46, QED 0.48
Compound (SMILES): CCCCNc1nc(N)nnc1OCc1cccnc1
InChIKey: QZBNNHRSODKXNR-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 (unknown origin)
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 274.33, ALogP 1.64, HBA 7, HBD 2, PSA 98.84, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)ccc1C(=O)O
InChIKey: XLAJOEFINXQNHO-CPIYQPHESA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of Heparanase-1 (unknown origin) by HTRF method
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 524.65, ALogP 4.29, HBA 7, HBD 5, PSA 153.75, QED 0.18
Compound (SMILES): CC(C)Nc1nc2nc(-c3ccc(S(C)(=O)=O)cc3)[nH]c(=O)c2cc1Br
InChIKey: CUWNRCVJEWZEQJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 437.32, ALogP 2.97, HBA 6, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)/C=C/c6ccccc6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: SXROZZZMZFECEO-CLLSBXPGSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 618.81, ALogP 8.49, HBA 5, HBD 0, PSA 69.67, QED 0.19
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)NC1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: LXPJTBOQZNQAGB-JPEOBFQCSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Binding affinity to insulin regulated aminopeptidase (unknown origin)
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 687.8, ALogP 0.83, HBA 8, HBD 7, PSA 219.84, QED 0.14
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(N3CCOCC3)cc2)[nH]c2ccc(Cl)cc12
InChIKey: JSEXADIMPQQDMW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 397.91, ALogP 3.94, HBA 3, HBD 2, PSA 57.36, QED 0.69
Compound (SMILES): C[C@]12CCCCC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIKey: ADWFPYROOHCVON-XZIMXZIZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 29991.63 nM (pChEMBL 4.519999980926514)
Descriptors: MW 274.45, ALogP 4.7, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): O=C(O)c1ccc(C#Cc2ccccc2NS(=O)(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: NVHVUNZXZACCSL-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 446.31, ALogP 4.89, HBA 3, HBD 2, PSA 83.47, QED 0.56
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@H](CCCCCc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: NKLXQVGUAXCIDY-INIXEJBKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.63, ALogP 6.89, HBA 2, HBD 0, PSA 34.14, QED 0.46
Compound (SMILES): COc1cc(F)cc2c(N3CCN4c5c(F)cccc5OC[C@H]4C3)c(C#N)nnc12
InChIKey: WXVYORSFYSHIOF-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGluR7
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 409.4, ALogP 2.88, HBA 7, HBD 0, PSA 74.51, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: NDBPNDCTEVYKIQ-YUJAOKFCSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa LecA assessed as dissociation constant
Measurement: Kd = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 1884.47
Compound (SMILES): COC(=O)N1CCC(N2CC3C(CNC(=O)c4nn(C(C)C)c5ccccc45)C3C2)CC1.O=C(O)C(=O)O
InChIKey: MWHSDMXOILOCHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 439.56, ALogP 2.76, HBA 6, HBD 1, PSA 79.7, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(Cl)cc3)CC2c2ccccc2)cc1
InChIKey: BVTSTKMBRXFWAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 316.7 nM (pChEMBL 6.5)
Descriptors: MW 411.91, ALogP 4.34, HBA 4, HBD 1, PSA 75.76, QED 0.69
Compound (SMILES): O=C(OCCc1ccc(O)c(O)c1)c1cc(=O)c2c(O)cccc2o1
InChIKey: QOZSRPUBDAPLAR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp using ATP substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen microplate reader analysis
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 342.3, ALogP 2.31, HBA 7, HBD 3, PSA 117.2, QED 0.49
Compound (SMILES): COc1cc(/C=N/NC(=O)COC2=NC(C)=NC3C2C(C)=NN3c2ccccc2)cc(OC)c1OC
InChIKey: RZZXSXRNCYAIQX-LGJNPRDNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of ATP by Kinase-Glo Plus luminescence kinase assay kit method
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 492.54, ALogP 2.85, HBA 10, HBD 1, PSA 118.7, QED 0.45
Compound (SMILES): C[n+]1c(CCc2c[nH]c3ccccc23)cc(N)c2ccccc21
InChIKey: NUMPYUGVZZWAJS-UHFFFAOYSA-O
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of SIRT1 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 302.4, ALogP 3.51, HBA 1, HBD 2, PSA 45.69, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(OCc2ccc(CN3c4c(ccc(F)c4F)N(C(N)=O)CC3(C)C)cc2)cc1
InChIKey: LWPJVECQTCWPJW-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 494.54, ALogP 5.19, HBA 4, HBD 2, PSA 87.9, QED 0.49
Compound (SMILES): CCCCNc1cc(-c2n[nH]c(=S)n2-c2ccccc2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIKey: JHVVXINBKCEAPA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by colorimetric assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 495.63, ALogP 5.25, HBA 7, HBD 3, PSA 115.03, QED 0.22
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2cnc(C(=O)O)c(NC)c2)c2ncccc12
InChIKey: UMEZMLGRPLAVMT-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 502.55, ALogP 3.97, HBA 7, HBD 3, PSA 130.51, QED 0.32
Compound (SMILES): COC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(OC(F)F)n2)cc(N2CC3CC2C3)n1
InChIKey: APYQWPISTZCVOT-MOQPVCNJSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of recombinant N-terminal GST-tagged human DLK (9 to 111 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 473.48, ALogP 2.35, HBA 9, HBD 1, PSA 109.94, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(F)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1OC
InChIKey: UKTPZOYSPUWOKT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 by enzyme immunoassay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 453.5, ALogP 4.01, HBA 6, HBD 1, PSA 96.44, QED 0.48
Compound (SMILES): Cc1cccc(C)c1[Se]CC(C)N
InChIKey: ODELKMGNTMYKNY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by fluorescence spectrophotometry analysis
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 242.22
Compound (SMILES): Cc1cccc(Cl)c1-n1cnc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2c1=O
InChIKey: HXTGYOAMQBJWFT-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 460.97, ALogP 4.24, HBA 7, HBD 1, PSA 66.29, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(/C=C/c2ccc(NC(C)=O)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIKey: SVHHNKBHDVTVCG-CZEFNJPISA-L
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin) assessed as reduction in novel 58/33-dsDNA formation incubated for 1 hr by electrophoresis based DNA strand exchange assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.48, ALogP 2.27, HBA 6, HBD 4, PSA 166.94, QED 0.38
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N(CCCCCC(=O)O)[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LSXXWLARMXXMGZ-QJRONVNXSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 (unknown origin) expressed in CHO cells incubated for 40 mins by spectrophotometric method
Measurement: IC50 = 101.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 2846.36
Compound (SMILES): CC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCCC=C12
InChIKey: LEIWUALXUKRPTD-MJTUNMDVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 319.89 nM (pChEMBL 6.5)
Descriptors: MW 300.49, ALogP 5.54, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CN1CCC(N2CCN(C(=O)c3ccc4c(c3)[nH]c(=O)c3ccnn34)CC2)CC1
InChIKey: YPMUMSAZWDQKTF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.48, ALogP 1.03, HBA 6, HBD 1, PSA 76.95, QED 0.7
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3nc(N)nc(Nc4cccc(Cl)c4)n3)ccc12
InChIKey: YYGVMYUFLBXALH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 409.83, ALogP 3.84, HBA 8, HBD 2, PSA 116.16, QED 0.48
Compound (SMILES): O=C(c1cccc(-c2ccc3scnc3c2)c1)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIKey: QYCFBOKNFZSBEH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 485.57, ALogP 3.44, HBA 8, HBD 1, PSA 92.73, QED 0.42
Compound (SMILES): Brc1ccccc1/C=N/Nc1ncnc2c1C1CCCCC1S2
InChIKey: KVQLWXRPFMEXKG-ZVBGSRNCSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant PDE9A (181 to 506 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cGMP as substrate measured for 15 mins by liquid scintillation counter method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.32, ALogP 4.82, HBA 5, HBD 1, PSA 50.17, QED 0.46
Compound (SMILES): CN1CCC(n2cc(Nc3nc(OC4(C)CC4)c4nc(C5CC5)ccc4n3)cn2)CC1
InChIKey: QBLQNGARHPOXKR-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.53, ALogP 4.04, HBA 8, HBD 1, PSA 80.99, QED 0.65
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N3CCC(N4CCC(C)CC4)CC3)cc2)cc1
InChIKey: GPWPWQYEHFUXOH-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 412.6, ALogP 4.55, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CC1(C)c2ccccc2N(Cc2ccc(C(=O)NO)cc2)[C@H]1c1cccnc1
InChIKey: HGCZGYHCBRKJNB-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using ZMAL (Z-(Ac)Lys-AMC) as fluorogenic substrate incubated for 120 mins by microplate reader assay
Measurement: IC50 = 16190 nM (pChEMBL 4.789999961853027)
Descriptors: MW 373.46, ALogP 4.24, HBA 4, HBD 2, PSA 65.46, QED 0.53
Compound (SMILES): C[C@@H]1CN(c2nc3ccc(Cl)cc3s2)CCN1CCOc1cc(CC(=O)O)ccc1Cl
InChIKey: KPLTXOWOJNWKCJ-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPAR-delta ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.42, ALogP 4.82, HBA 6, HBD 1, PSA 65.9, QED 0.52
Compound (SMILES): CON(C)C(=O)c1sc(-c2cccc(F)c2)nc1O
InChIKey: HNWOSUNGXMCOFL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 282.3, ALogP 2.29, HBA 5, HBD 1, PSA 62.66, QED 0.88
Compound (SMILES): COc1ccc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)cc1OC
InChIKey: NIXWPEDNSULKIR-DZGCQCFKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant expressed in human HCT-116 cells assessed as effect on intracellular 2-HG level incubated for 48 hrs by LC/MS/MS analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.45, ALogP 3.65, HBA 7, HBD 1, PSA 85.81, QED 0.78
Compound (SMILES): O=C(O)c1ccccc1CCc1ccccc1NS(=O)(=O)c1cccc2ccccc12
InChIKey: XEXXNDUXHJIGCL-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.51, ALogP 5.12, HBA 3, HBD 2, PSA 83.47, QED 0.43
Compound (SMILES): FC1(F)CCC(Nc2nccc(-c3cn[nH]c3C3(C(F)(F)F)CC3)n2)CC1
InChIKey: HVFSLBAIXMNNCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 6084 nM (pChEMBL 5.21999979019165)
Descriptors: MW 387.36, ALogP 4.45, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): c1ccc(N2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)nc1
InChIKey: ASWRPDYMCAZWTN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) incubated for 30 mins by calcein AM analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.4, ALogP 2.83, HBA 5, HBD 1, PSA 60.94, QED 0.61
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCc5ccncc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: FZCOANZFSQVZEL-MASCHLQQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from recombinant human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition constant incubated for 30 mins by liquid scintillation analysis
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 416.61, ALogP 5.98, HBA 3, HBD 0, PSA 25.36, QED 0.61
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H]1CC[C@H](CNC(=O)[C@H]2CC[C@H](CNC(=O)[C@H]3CC[C@H](CNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CC3)CC2)CC1)C(=O)O)C(=O)O
InChIKey: DJBHKKNZBWTWCV-PVEGFDORSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells after 45 mins in presence of 68Ga-labeled PSMA-10 by gamma counting assay
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 1123.31
Compound (SMILES): Nc1nc2c(O)cc(Br)cc2s1
InChIKey: BDPNQSDLTBROFQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-36 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L73
Assay: Binding affinity to NSD1 SET domain(1852 to 2085 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) by ITC analysis
Measurement: Kd = 10000000 nM (pChEMBL 2)
Descriptors: MW 245.1, ALogP 2.35, HBA 4, HBD 2, PSA 59.14, QED 0.75
Compound (SMILES): CCc1c(-c2ccc(C(=O)NC)cc2)cnc(N)c1-c1ccc(O)cc1
InChIKey: GUXGBQOCJOOOFS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 347.42, ALogP 3.63, HBA 4, HBD 3, PSA 88.24, QED 0.67
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN(C)C1CCOCC1
InChIKey: LWZNBKGILTYAFG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 600.76, ALogP 4.83, HBA 9, HBD 1, PSA 115.81, QED 0.22
Compound (SMILES): O=C1c2scc(-c3cccnc3)c2CCN1C(CO)c1ccccc1
InChIKey: PBQVXLJBUDHUGU-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV fused human DHPS expressed in Escherichia coli BL21 (DE3) incubated for 120 mins in the presence of 14 uM NAD+ by radiometric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 350.44, ALogP 3.54, HBA 4, HBD 1, PSA 53.43, QED 0.78
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(NS(=O)(=O)c3ccc4c(c3)CCCC4)ccc21
InChIKey: JTGAPMTVCFCVHL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 436.53, ALogP 4.55, HBA 4, HBD 1, PSA 79.62, QED 0.65
Compound (SMILES): Cc1cc(=O)oc2[nH]c(=S)[nH]c(=O)c12
InChIKey: KSKVORJZAARSNB-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at FFA3 (unknown origin) expressed in human Flp-In-293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Lance cAMP assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 210.21, ALogP 0.85, HBA 4, HBD 2, PSA 78.86, QED 0.63
Compound (SMILES): CN(C)CC1CN(C(=O)Cc2cccc(F)c2)CCC1(O)c1cccc(O)c1
InChIKey: JLEVPQVXCODVDU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 386.47, ALogP 2.37, HBA 4, HBD 2, PSA 64.01, QED 0.83
Compound (SMILES): CCn1c(=O)/c(=C/Nc2cccc(CCN3CCCC3)c2)s/c1=C(\C#N)C(=O)NC(F)(F)F
InChIKey: JINUYEMGHKIEKW-ADDAYVOGSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full-length His-tagged human PLK1 expressed in baculovirus using biotinylated casein as substrate in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 479.53, ALogP 1.73, HBA 7, HBD 2, PSA 90.16, QED 0.59
Compound (SMILES): Nc1nc2ccc(-c3ccc(O[C@H]4C5CCN(CC5)[C@@H]4Cc4cccnc4)nn3)cc2s1
InChIKey: NZGNBOYHACXVNU-OFNKIYASSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 444.56, ALogP 3.81, HBA 8, HBD 1, PSA 90.05, QED 0.5
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccc2ccccc2c1
InChIKey: QFLSSUKEWQOPQO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 521.04, ALogP 6.2, HBA 4, HBD 1, PSA 75.71, QED 0.34
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CNC2CN(C)C2)cc1OC
InChIKey: WZQHMNKRSBEMFP-IBGZPJMESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at recombinant human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 442.61, ALogP 2.33, HBA 8, HBD 4, PSA 108.56, QED 0.4
Compound (SMILES): Cc1ccc(-c2nonc2NC(=O)COc2ccc(Cl)c(C)c2)cc1C
InChIKey: OTKRBDVGBXGJNI-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of SENP1 (unknown origin)
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 371.82, ALogP 4.33, HBA 5, HBD 1, PSA 77.25, QED 0.72
Compound (SMILES): [11CH3]N(c1cc(N2CC[C@@H](F)C2)nc2cc(-c3cnc4c(n3)CCCC4)nn12)C1CCOCC1
InChIKey: LNRPQGUCPDTACZ-XNJXNPSASA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 451.55, ALogP 3.23, HBA 8, HBD 0, PSA 71.68, QED 0.6
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccc(OC)cc1
InChIKey: FNQAIWWCAXNWMS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 439.56, ALogP 4.41, HBA 4, HBD 3, PSA 100.29, QED 0.57
Compound (SMILES): Cn1nc(C(=O)O)c2ccc(N3C(=O)CCc4cc(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)ccc43)cc21
InChIKey: XXGPYQLSXDEVDW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR incubated for 1 hrs by alphascreen assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 603.46, ALogP 7.3, HBA 7, HBD 1, PSA 110.69, QED 0.21
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4ccc(Cl)cc4c32)N1
InChIKey: ONRSALYRJMUWEV-XFFZJAGNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 329.75, ALogP 1.11, HBA 4, HBD 4, PSA 112.37, QED 0.54
Compound (SMILES): Cc1nn(C)c2ccc(N(CC3CCCC3)C(=O)NCCCn3cncc3C)cc12
InChIKey: SVYLHTBEBXIUEE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using L-glutamine-7-amido-4-methylcoumarin as substrate incubated for 10 mins in presence of pyroglutamyl peptidase by fluorometry analysis
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 408.55, ALogP 4.18, HBA 5, HBD 1, PSA 67.98, QED 0.6
Compound (SMILES): Nc1ccc(-c2cnc(Cl)c(N)c2)cn1
InChIKey: FHARCAKMRAVLEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP Glo luminescent assay
Measurement: IC50 = 32538 nM (pChEMBL 4.489999771118164)
Descriptors: MW 220.66, ALogP 1.96, HBA 4, HBD 2, PSA 77.82, QED 0.72
Compound (SMILES): COc1ccc2cc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)nnc2c1
InChIKey: ZMMYGECAVRRFIL-HDJSIYSDSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.43, ALogP 2.7, HBA 5, HBD 2, PSA 84.34, QED 0.89
Compound (SMILES): COc1ccc(/C=C2\CCc3ccc([N+](=O)[O-])cc3\C2=N\O)c(Cl)c1OC
InChIKey: HYRZSDXFBVYTAK-OJCLKPAMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant 6His-tagged EGFR cytoplasmic domain (645 to 1186 residues) (unknown origin) autophosphorylation expressed in baculovirus infected Sf9 insect cells preincubated for 10 mins followed by ATP and MgCl2 addition measured after 60 mins by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 388.81, ALogP 4.47, HBA 6, HBD 1, PSA 94.19, QED 0.47
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2ccnc(NC(=O)C3CC3)c2)CCO1
InChIKey: DJAGWSNSAWJXLX-ZDUSSCGKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 381.44, ALogP 2.3, HBA 6, HBD 2, PSA 96.45, QED 0.83
Compound (SMILES): CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)Nc1nccs1)N(O)C=O
InChIKey: SKJLITFHSZNZMQ-SGNDLWITSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 at 50 uM using (7Mca-Y-V-A- D -A-P- K(Knp) as a flurogenic substrate measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 575.73, ALogP 4.34, HBA 8, HBD 4, PSA 149.96, QED 0.09
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(Cl)cc1F)c1ccnc(NC(=O)C2CC2)c1
InChIKey: IOLLWTLQKNSFOR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) assessed as decrease in tau phosphorylation by high content cell based assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 410.84, ALogP 4.54, HBA 4, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cc(-n2cccc2)n(-c2ccc(Cl)cc2)n1)C(C)C
InChIKey: IAUHCCLJWGWJJD-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 400.87, ALogP 3.24, HBA 6, HBD 1, PSA 78.15, QED 0.64
Compound (SMILES): CN1CCC(n2cc(Nc3nc(OC4(C)CC4)c4nc(-c5ccnnc5)ccc4n3)cn2)CC1
InChIKey: MAXYLZJMEDMWHF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 457.54, ALogP 3.62, HBA 10, HBD 1, PSA 106.77, QED 0.46
Compound (SMILES): CCCCNc1nc(N)nnc1OC
InChIKey: OSTPVHDXAPPYDI-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 (unknown origin)
Measurement: EC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 197.24, ALogP 0.67, HBA 6, HBD 2, PSA 85.95, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c(=O)c1ccccc1n2CCCCCCn1cc(CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1
InChIKey: DJNZZNYZBBSJAV-IJEKCQKQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electrical eel AChE by ellman's method
Measurement: IC50 = 44730 nM (pChEMBL 4.349999904632568)
Descriptors: MW 568.63, ALogP 1.33, HBA 12, HBD 4, PSA 161.32, QED 0.14
Compound (SMILES): CCOC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: BZYUYSPSPNOAAH-XUHKJIGQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 17619.76 nM (pChEMBL 4.75)
Descriptors: MW 328.45, ALogP 4.23, HBA 3, HBD 0, PSA 43.37, QED 0.76
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S
InChIKey: AGUOUOJPSSXTET-GZTJUZNOSA-N
Target: Homeobox-leucine zipper protein PROTODERMAL FACTOR 2 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q93V99
Assay: Inhibition of Arabidopsis thaliana expressed-sequence-tagged PDF2 using for-Met-Ala-Ser as substrate preincubated for 10 mins followed by substrate addition in presence of NAD+ and measured after 10 mins by absorbance analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 470.4, ALogP 6.1, HBA 5, HBD 1, PSA 70.75, QED 0.29
Compound (SMILES): CC(C)=CCCC1=C[C@H](c2c(O)cc3c(c2O)C(=O)C[C@@H](c2ccc(O)cc2O)O3)[C@@H](C(=O)c2ccc(O)cc2O)[C@H](c2ccc(O)cc2O)C1
InChIKey: VYCKCQBOVSSJSK-PYQWHEAPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6his/TEV-fused GST tagged SARS-CoV-2 MPro (1 to 306 residues) expressed in Escherichia coli RIL cells using 5-FAM-AVLQSGFR-Lys-(Dabcyl)-K-amide as substrate assessed as substrate cleavage preincubated for 30 mins followed by substrate addition and measured every 30 sec for 60 cycles by FRET based assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 694.73, ALogP 7.48, HBA 11, HBD 8, PSA 205.21, QED 0.07
Compound (SMILES): CN(C)[C@H]1CC[C@]2(CN=C(N3CCc4ccccc4[C@@H]3c3ccc(F)cc3)O2)C1
InChIKey: SXUNXHMUWZMATF-ODGPQVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 393.51, ALogP 4.01, HBA 4, HBD 0, PSA 28.07, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1)c1cc(C(=O)Nc2ccccc2)c(Cl)c(C(F)(F)F)c1
InChIKey: ZIZWFKJJDPNAKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at GST tagged human PPARgamma LBD (231 to 505 residues) expressed in Escherichia coli BL21(DE3) assessed as recruitment of fluorescein labeled corepressor NCOR2 Smrt-ID2 peptide to PPARgamma LBD incubated for 24 hrs by LanthaScreen TR-FRET assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 432.83, ALogP 5.54, HBA 2, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): CC(=O)N1CCC(c2cc3c(NCc4cc(N)cc(C(F)(F)F)c4)ncnc3n(C)c2=O)CC1
InChIKey: XUPNYUMZEWSNCP-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of 6His-tagged SOS1 (unknown origin) mediated GST-tagged KRAS G12D activation preincubated for 15 mins followed by KRAS G12D addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 474.49, ALogP 3.27, HBA 7, HBD 2, PSA 106.14, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(B3C=CC=CN3)cc2)CC1
InChIKey: RMTPRUDYXUMNAZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 444.39
Compound (SMILES): CN1CCN(c2ccc3c(c2)[C@H]2C[C@@H]3CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: JFHPNLALJKIFQH-OYHNWAKOSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of sigma 2 receptor (unknown origin)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 466.43, ALogP 4.37, HBA 4, HBD 0, PSA 43.86, QED 0.67
Compound (SMILES): Cc1cccc(C2(NC(=O)N[C@@H]3C(=O)NC[C@H]3c3c(F)cc(Cl)cc3F)CC2)n1
InChIKey: VVUALUDYBZOYKM-SJCJKPOMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 420.85, ALogP 2.89, HBA 3, HBD 3, PSA 83.12, QED 0.71
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc1nccs1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1
InChIKey: SWRMRRVRHGMRBA-YAQBETDZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 705.99, ALogP 2.83, HBA 9, HBD 4, PSA 152.17, QED 0.2
Compound (SMILES): CCCCc1nc2ccc(C3CC(C(=O)OCC)=NO3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIKey: YNRKKEZEFZGIAQ-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Homo sapiens
UniProt: P01019
Assay: Inhibition of angiotensin II (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 819.97, ALogP 9.33, HBA 11, HBD 0, PSA 126.38, QED 0.08
Compound (SMILES): CCC(C)(C)c1ccc2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIKey: YSHKYTNQWIZJFW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain membrane CB1 receptor assessed as inhibition constant incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 298.47, ALogP 5.99, HBA 1, HBD 0, PSA 9.23, QED 0.61
Compound (SMILES): COCCOc1cc2ncnc(Sc3nnnn3-c3ncc(Cl)cn3)c2cc1OCCOC
InChIKey: CCYLHHOMZODKCF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 490.93, ALogP 2.25, HBA 13, HBD 0, PSA 132.08, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1
InChIKey: LUWFPXNEMLWCHK-UKTHLTGXSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA using glutamine as substrate preincubated for 0.5 hrs followed by substrate addition and measured after 4 hrs by EZMTT reagent based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 543.61, ALogP 3.85, HBA 10, HBD 2, PSA 141.11, QED 0.21
Compound (SMILES): CS(=O)(=O)N1CCN(CCN2c3ccccc3Sc3ccccc32)CC1
InChIKey: UVOJLMMFIIQXFI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 1298 nM (pChEMBL 5.889999866485596)
Descriptors: MW 389.55, ALogP 2.87, HBA 5, HBD 0, PSA 43.86, QED 0.8
Compound (SMILES): CC(C)(C)c1ccccc1CNC(=O)[C@H](N)Cc1c[nH]cn1
InChIKey: ZDLBIHIQMNKKOJ-OAHLLOKOSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 300.41, ALogP 1.89, HBA 3, HBD 3, PSA 83.8, QED 0.79
Compound (SMILES): N#Cc1nn(-c2cc(Cl)c(-n3ccc4c3ccc(=O)n4C3CCC3)c(Cl)c2)c(=O)[nH]c1=O
InChIKey: WCSJJORVBKHALX-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at human THRalpha transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 469.29, ALogP 2.93, HBA 8, HBD 1, PSA 118.47, QED 0.5
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(NC(=O)c5cccnc5)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: KAGPULDWTOWKLE-MIVVTYSHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 75335.56 nM (pChEMBL 4.119999885559082)
Descriptors: MW 390.48, ALogP 4.46, HBA 4, HBD 2, PSA 79.29, QED 0.74
Compound (SMILES): Oc1ccc(CCNc2nc3nc(n2)N2CCN(CC2Cc2ccccc2)c2nc(nc(Nc4ccc(Oc5ccccc5)cc4)n2)NCCOCCOCCOCCN3)cc1
InChIKey: GTOZUXMAOAYXAF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of fluorescent-labeled BH3 peptide from recombinant MCL1 (unknown origin) by fluorescence polarization-based competitive binding assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 840.99, ALogP 5.78, HBA 17, HBD 5, PSA 189.09, QED 0.1
Compound (SMILES): Cc1ccccc1[C@H](C/C(=N/O)C1CCC(=O)N(C)C1)c1ccc(S(C)(=O)=O)cc1
InChIKey: KAQMQYVQDJKISM-HKACAWAVSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in CHO cells assessed as increase in cAMP production
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 428.55, ALogP 3.62, HBA 5, HBD 1, PSA 87.04, QED 0.43
Compound (SMILES): COc1ccc2c(c1)C/C(=C\c1ccc(Br)o1)C2=O
InChIKey: UJKXUNOFSDTDGU-CSKARUKUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 319.15, ALogP 3.87, HBA 3, HBD 0, PSA 39.44, QED 0.79
Compound (SMILES): O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)c1nnc(Sc2c(Cl)cncc2Cl)s1
InChIKey: YSUQPYMOOXPJNT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 471.37, ALogP 4.4, HBA 8, HBD 1, PSA 101.91, QED 0.6
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCNC(=O)c2ccccn2)[C@@H](O)[C@H]1O
InChIKey: LILMNYQDQBNGCW-SSHHRWTQSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) expressed in Escherichia coli BL21(DE3) using 5'-TAGACATTGCCATTCTCGATAGG(m6A)-TCCGGTCAAACCTAGACGAATTCCA-3' as substrate by FP assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 442.44, ALogP -1.64, HBA 11, HBD 5, PSA 190.4, QED 0.27
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)cc1
InChIKey: KXCDKIRETLWMMZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 436.92, ALogP 2.72, HBA 4, HBD 2, PSA 103.78, QED 0.72
Compound (SMILES): CC(=O)Nc1nc(Cl)c2ncn(C3O[C@H](C(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1
InChIKey: LTXOGFJVXRRVQM-OFEZXSGGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to AChE (unknown origin) assessed as inhibition constant incubated for 30 mins by ellman's method
Measurement: Ki = 26870 nM (pChEMBL 4.570000171661377)
Descriptors: MW 513.85, ALogP 0.22, HBA 13, HBD 2, PSA 198.13, QED 0.3