lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CN)(c2ccccc2)O3)c1F
InChIKey: DMOHFURXRRTVGP-RUZDIDTESA-N
Target: Transcriptional enhancer factor TEF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15562
Assay: Binding affinity to TEAD2 (217 to 447 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 470.93, ALogP 4.06, HBA 5, HBD 2, PSA 96.8, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc2c(NCCCCCCCCNc3ccccc3Cl)ccnc2c1
InChIKey: CQYNXPZLUOGKNP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed type inhibition of recombinant human AChE by DTNB reagent based Ellman's method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 449.95, ALogP 7.77, HBA 3, HBD 2, PSA 36.95, QED 0.29
Compound (SMILES): N#Cc1cc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)ccn1
InChIKey: HOFZBTJHUHUCHK-RZDIXWSQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 393.5, ALogP 2.67, HBA 8, HBD 4, PSA 118.78, QED 0.61
Compound (SMILES): N#Cc1ccc(Cc2cccc(OC3CCN(Cc4nc5ccc(C(=O)O)nc5n4C[C@@H]4CCO4)CC3)n2)c2occc12
InChIKey: QDMLXGKIZYOQAC-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 578.63, ALogP 4.57, HBA 10, HBD 1, PSA 139.53, QED 0.26
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(C#N)n3)cs2)c1
InChIKey: OEQPNVUOAHFANT-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 430.47, ALogP 1.05, HBA 9, HBD 2, PSA 146.84, QED 0.59
Compound (SMILES): COC(=O)/C=C/c1ccc(CN2CCC(Nc3ncc(CO)c(Oc4c(C)cc(-c5ccc(C#N)cc5)cc4C)n3)CC2)cc1
InChIKey: LXPBXTMULSJEFR-JLHYYAGUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wildtype recombinant HIV-1 Reverse transcriptase incubated for 40 mins by spectrofluorometric analysis
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 603.72, ALogP 6.18, HBA 9, HBD 2, PSA 120.6, QED 0.16
Compound (SMILES): CCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: AAUORUCFUSRPNV-SFHVURJKSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.51, ALogP 4.74, HBA 4, HBD 2, PSA 71.09, QED 0.58
Compound (SMILES): CC#CCn1cc(N(CC)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIKey: SHGBPRIFNLDKKF-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) by mobility shift assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 425.52, ALogP 2.32, HBA 7, HBD 2, PSA 113.14, QED 0.56
Compound (SMILES): CN1CCC[C@H]1/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2ccccn2)c(Cl)c1
InChIKey: ARFRDHRNFVIREW-HSRJRILOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin)
Measurement: IC50 = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 541.06, ALogP 5.54, HBA 7, HBD 1, PSA 83.48, QED 0.31
Compound (SMILES): O=C(CCCCCCNC(=O)c1cc2cc(-c3ccncc3)ccc2s1)NO
InChIKey: RGSLGPQYKGLELO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type ROCK2 (1 to 553 residues) expressed in baculovirus-infected Sf21 cells by HTRF KinEASE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.5, ALogP 4.15, HBA 5, HBD 3, PSA 91.32, QED 0.29
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCN(c5ncccc5Cl)CC4)n3-2)OCCO1
InChIKey: OYPUURFAOBBZMP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 473.36, ALogP 3.14, HBA 8, HBD 0, PSA 68.54, QED 0.57
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5[nH]ccc5c4)cc3)sc3c2CCOC3)cc1
InChIKey: ICDCGKZXUNLXGQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 16.45 nM (pChEMBL 7.78000020980835)
Descriptors: MW 522.63, ALogP 6.19, HBA 4, HBD 3, PSA 91.42, QED 0.24
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N(C)C1CCN(Cc2ccccc2)CC1
InChIKey: NIKJXJLFKQQYTR-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-(2-tolyl)guanidine from S2R (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 393.58, ALogP 4.19, HBA 3, HBD 0, PSA 26.79, QED 0.67
Compound (SMILES): CC[C@@H](O)C(C[C@H](C)N)(c1ccccc1)c1ccccc1
InChIKey: IZZIQFNJHDNHIZ-MAUKXSAKSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.42, ALogP 3.48, HBA 2, HBD 2, PSA 46.25, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N(CC(=O)NC2CCCCC2)CC2CCN(c3ncc(C(=O)NO)cn3)CC2)c(C)c1
InChIKey: NRFSZWVWPFGBDP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant full length human HDAC6 (1 to 1215 residues) extracted from baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 522.65, ALogP 3.02, HBA 7, HBD 3, PSA 127.76, QED 0.36
Compound (SMILES): CS(=O)(=O)c1cccc(Sc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2c[nH]cn2)c1
InChIKey: ZQPXFSPZCWOTHX-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST4 assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 510.62, ALogP 4.4, HBA 7, HBD 2, PSA 109.32, QED 0.3
Compound (SMILES): CC(C)CN1C(=O)[C@@H](NC(=O)c2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C[C@@H]1c1ccccc1
InChIKey: KSYBYLQFPQKIMO-NHWZYIIXSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 494.6, ALogP 3.8, HBA 4, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1Cc3ccc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)cc3CN1CC2
InChIKey: QLVMEJODLSQJTN-XMMPIXPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsomes CYP3A4 using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 527.54, ALogP 5.58, HBA 5, HBD 2, PSA 72.06, QED 0.44
Compound (SMILES): CCCCCn1nc(-c2cccn2C)cc1C(=O)NC(C)(C)CO
InChIKey: SBRYKUKANOQGPH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.45, ALogP 2.58, HBA 5, HBD 2, PSA 72.08, QED 0.73
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(COC)CCN(CC(=O)N2CCc3ccccc32)CC1
InChIKey: NLKPNXHBPRFTCD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR extracted from CHO cell membranes incubated for 90 mins at pH 6.4 by micro-beta scintillation counting analysis
Measurement: Ki = 773.6 nM (pChEMBL 6.110000133514404)
Descriptors: MW 435.57, ALogP 3.5, HBA 4, HBD 0, PSA 53.09, QED 0.67
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(-c5ccn(C)n5)c(C)cn4n3)n2)C[C@@H]1F
InChIKey: BMCNNNDVVXRTAU-LSDHHAIUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki > 9900 nM (pChEMBL 5.004000186920166)
Descriptors: MW 425.47, ALogP 2.26, HBA 10, HBD 1, PSA 90.33, QED 0.52
Compound (SMILES): Cc1cc(C#N)ncc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: GEDFJNFLOTXGCS-QWHCGFSZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 (808 to 1132 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 379.4, ALogP 2.61, HBA 7, HBD 1, PSA 99.73, QED 0.75
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1nccn1C
InChIKey: FSUULRNAQPQNLZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.44, ALogP 1.97, HBA 6, HBD 2, PSA 84.97, QED 0.72
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCOC(C)=O
InChIKey: HFVYJMRTKMITKE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 (33 to 150 residues)/human PD-L1 (18 to 134 residues) extracted from Escherichia coli BL21(DE3) by HTRF analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 420.51, ALogP 4.3, HBA 6, HBD 1, PSA 69.68, QED 0.39
Compound (SMILES): CC(=O)NCSC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(C)=O)CSCc2cccc(c2)CSC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: IKLPBVCMVHWKFD-XRVSCMFOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using srctide as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 15 mins in presence of ATP by LC-MS analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1518.82
Compound (SMILES): Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)nc1
InChIKey: UYLYCVMGTFRWTB-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 318.34, ALogP 2.82, HBA 4, HBD 2, PSA 88.32, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc(Cc3sc4c(c3C(=O)NCc3ccc(C(=O)O)c(OC)c3)CCOC4)cc2)cc1
InChIKey: GZFZFZNUHGJWFU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 21.71 nM (pChEMBL 7.659999847412109)
Descriptors: MW 543.64, ALogP 5.72, HBA 6, HBD 2, PSA 94.09, QED 0.28
Compound (SMILES): Cl.NCCCCn1c(CCc2c[nH]c3ccccc23)nnc1SCc1cccc(F)c1
InChIKey: SIHLXAYWBUUENC-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST4 assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 1088 nM (pChEMBL 5.960000038146973)
Descriptors: MW 423.56, ALogP 4.71, HBA 5, HBD 2, PSA 72.52, QED 0.29
Compound (SMILES): Nc1ccc(CN(Cc2nnn(C3CCCC3)n2)C(=O)NCC(=O)N2CCCC2c2ccccc2Br)cc1
InChIKey: SPJFGPQILHVQKM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to human full length N-terminal CypD (42 to 207 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 581.52, ALogP 4.21, HBA 7, HBD 2, PSA 122.27, QED 0.38
Compound (SMILES): C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCCOc2ccnc(C(C)C)c2-3)C[C@H]1C
InChIKey: QGSWBXKWTMWUHE-MOPGFXCFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in Erk1/2 phosphorylation level measured for 8 hrs by Western blot analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 602.64, ALogP 4.63, HBA 9, HBD 0, PSA 102.68, QED 0.31
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)cnc2c1[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: AYPNKXCMMPXJPL-OAHLLOKOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.76, ALogP 3.33, HBA 7, HBD 1, PSA 85.83, QED 0.6
Compound (SMILES): CN(C)C(=O)CNc1ccc(-c2cc(-c3cccc(C(N)=O)n3)no2)c(O[C@H]2CC[C@@H](O)CC2)n1
InChIKey: KJNJGYWAWDCPPX-GASCZTMLSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 autophosphorylation in HEK293 cells overexpressing TAK1 incubated for 20 hrs
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.53, ALogP 2.08, HBA 9, HBD 3, PSA 156.7, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(S3(=O)=N[Se]c4cc(OS(=O)(=O)c5ccc(C)cc5)ccc43)cc2)cc1
InChIKey: UPCIMBLHLKPIKO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant in presence of fluormone pan-PPAR green tracer by TR-FRET assay
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 634.62
Compound (SMILES): Nc1nccc(-c2c[nH]c3ccc(-c4cccc(F)c4)cc23)n1
InChIKey: BFCBPYHJLUMVRB-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 304.33, ALogP 4.01, HBA 3, HBD 2, PSA 67.59, QED 0.59
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4n([C@@H]5CC[C@H](C)C5)c(C)cn4n3)n2)CC1
InChIKey: YANSEIYMYYCSEL-DOTOQJQBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 409.54, ALogP 3.95, HBA 8, HBD 1, PSA 72.51, QED 0.69
Compound (SMILES): COc1cn(Cc2cn(-c3cn[nH]c3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: CSNZOWGOZBJIHD-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 2056 nM (pChEMBL 5.690000057220459)
Descriptors: MW 484.31, ALogP 2.76, HBA 10, HBD 1, PSA 121.33, QED 0.39
Compound (SMILES): O=C1CCC(c2cccnc2)C(=O)N1
InChIKey: JWTPSYFWQBVSHR-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 190.2, ALogP 0.6, HBA 3, HBD 1, PSA 59.06, QED 0.66
Compound (SMILES): COc1ccc(C(CCN(C)C)Oc2cccc3c2OCO3)cc1OC.O=C(O)C(=O)O
InChIKey: OVAFQBVCPHKDAL-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 222.5 nM (pChEMBL 6.650000095367432)
Descriptors: MW 359.42, ALogP 3.5, HBA 6, HBD 0, PSA 49.39, QED 0.72
Compound (SMILES): COC[C@@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: PYJLURCNIRYCOE-RQJHMYQMSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of recombinant human Arg2 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 219.05
Compound (SMILES): Cn1ncc2c(Nc3ncc(C(=O)Nc4cccc(O)c4)s3)nc(NCCO)nc21
InChIKey: VMOGDCHFQJSKDF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) using KVEKIGEGTYGVVYK as substrate in presence of ATP incubated for 10 mins by ADP-glo kinase assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 426.46, ALogP 1.93, HBA 11, HBD 5, PSA 150.11, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(Nc2c(C)cccc2NC(=O)/C=C/CN(C)C)nc1
InChIKey: INPWUJPZTCUBHA-JXMROGBWSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 15 mins in presence of ATP
Measurement: IC50 = 115.4 nM (pChEMBL 6.940000057220459)
Descriptors: MW 724.83, ALogP 6.31, HBA 8, HBD 3, PSA 105.73, QED 0.13
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCc5ccccc5C4)cc3OC)n2)c2ccccc21
InChIKey: INLMHUXICMDXEP-BMSJAHLVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.63, ALogP 6.07, HBA 7, HBD 2, PSA 84.31, QED 0.25
Compound (SMILES): CCc1c(N2CCN(C(=O)c3cccc4[nH]ccc34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: WKPNZPFJCNXGBA-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 688.71, ALogP 4.67, HBA 9, HBD 2, PSA 129.86, QED 0.25
Compound (SMILES): CCc1cc(C2=CCN(S(C)(=O)=O)CC2)ccc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: XETUYEBCFQYIMF-VQTJNVASSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 (808 to 1132 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 526.64, ALogP 3.64, HBA 7, HBD 1, PSA 100.43, QED 0.5
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(N3CCC4(CCCCO4)CC3)nc2n1CC(=O)Nc1ccc(OC)cc1
InChIKey: WRZQTQCVAIDRQA-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 700.8, ALogP 2.41, HBA 14, HBD 2, PSA 172.55, QED 0.28
Compound (SMILES): CC(=O)c1ccsc1C1CNCCO1
InChIKey: YMDLGHORLBTERT-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 15209 nM (pChEMBL 4.820000171661377)
Descriptors: MW 211.29, ALogP 1.61, HBA 4, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCCC1
InChIKey: ATORKVYCKKBNTF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 523.77, ALogP 5.86, HBA 7, HBD 0, PSA 53.96, QED 0.36
Compound (SMILES): C[C@H](c1[nH]c2c(=O)n(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)cc(Br)c2c1Cl)N(C)C
InChIKey: RCMKTTRCIJPJJO-AUUYWEPGSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of C-CBL in human Jurkat cells assessed as reduction in CD28 stimulated IL-2 release preincubated for 1 hr followed by anti-CD28 antibody addition and measured after 4 hrs by Nano-Gio HiBiT lytic reagent based plate reader assay
Measurement: EC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 543.9, ALogP 5.42, HBA 6, HBD 1, PSA 71.74, QED 0.35
Compound (SMILES): CCCN1CC(NC(=O)[C@@H]2C[C@H]2c2cccc(-c3cc(Cl)ccc3OC)c2Cl)C1
InChIKey: PHSLBMCRVNOFTF-AZUAARDMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4 receptor expressed in HEK293 cells assessed as inhibition of ACTH-induced cAMP accumulation measured after 70 mins incubation by fluorescence analysis
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.38, ALogP 4.98, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): C=C(C)[C@@H]1CCC(CO)=C[C@H]1c1c(O)cc(C(C)(C)CCCCCC)cc1O
InChIKey: ZFPXWLXISLIMMB-LEWJYISDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]HU-243 from CB2 receptor (unknown origin) extracted from green monkey COS-7 cell membrane assessed as inhibition constant incubated for 90 mins
Measurement: Ki = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 386.58, ALogP 6.33, HBA 3, HBD 3, PSA 60.69, QED 0.34
Compound (SMILES): Nc1nc(N)c(NC(=O)Cc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChIKey: JWQGLSQUSOAOPY-JTQLQIEISA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of N-terminal his6-tagged human MTHFD2 (36 to 350 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NAD+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.39, ALogP -0.84, HBA 8, HBD 7, PSA 230.59, QED 0.26
Compound (SMILES): [2H]C([2H])([2H])C([2H])([2H])[S+]([O-])c1c(F)cccc1Nc1nc(Nc2cc(NC(=O)C=C)c(N(C)CCN(C)C)cc2OC)ncc1Cl
InChIKey: WKUPLSNBTBDSLP-QCCORQSASA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK (unknown origin) phosphorylation by ELISA
Measurement: IC50 = 5.59 nM (pChEMBL 8.25)
Descriptors: MW 590.13, ALogP 5.01, HBA 9, HBD 3, PSA 117.71, QED 0.19
Compound (SMILES): c1ccc(CCN(CCc2ccc3nn[nH]c3c2)CC2CCC2)cc1
InChIKey: DOFXJEACNHFQGZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cells assessed as beta-arrestin 2 recruitment
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 334.47, ALogP 3.85, HBA 3, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): COc1cccc(CCNc2c(Nc3ccc(Cl)cc3)c(=O)c2=O)c1
InChIKey: RKLAEPAJGFDSBE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor extracted from HEK293 cell membrane in presence of [35S]GTP-gammaS
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.81, ALogP 3.34, HBA 5, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: SCCVIHKAEAMJAW-LLSHYXBFSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to F353A/F531A mutant (unknown origin) assessed as dissociation constant incubated for 15 mins by MST analysis
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 745.02, ALogP 12.09, HBA 2, HBD 0, PSA 12.47, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: APKMNVVSONMQDJ-JEXSCYOISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1R (unknown origin) expressed in HEK293 cells co-expressing CRE-Luc assessed as increase in intracellular cAMP accumulation by luciferase based assay
Measurement: EC50 = 0.06279 nM (pChEMBL 10.199999809265137)
Descriptors: MW 3396.73
Compound (SMILES): Fc1cc(Br)ccc1CNCCCCCCCCNc1ccnc2cc(Cl)ccc12
InChIKey: NLTCIGXBCNIDHZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE by DTNB reagent based Ellman's method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 492.86, ALogP 7.33, HBA 3, HBD 2, PSA 36.95, QED 0.26
Compound (SMILES): O=C1S/C(=C\c2c[nH]c3ccccc23)C(=O)N1CNc1nc(-c2ccccc2)cs1
InChIKey: ZMYJUSYWUVNOFR-GRSHGNNSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using tyramine/benzylamine as substrate measured after 30 mins by fluorometric assay
Measurement: IC50 = 24010 nM (pChEMBL 4.619999885559082)
Descriptors: MW 432.53, ALogP 5.4, HBA 6, HBD 2, PSA 78.09, QED 0.41
Compound (SMILES): CCOC(=O)c1sc2ncnc(Nc3ccc(S(N)(=O)=O)cc3)c2c1C
InChIKey: PGYILSFEQLSLHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity human CA IX assessed as inhibition constant
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 392.46, ALogP 2.57, HBA 8, HBD 2, PSA 124.27, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(C)C(=O)CCCCCN1/C(=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: ALSHVCWLRLBYPO-WKRFKORNSA-O
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to human AT1R extracted from HEK293T cell membrane assessed as inhibition constant in presence of [125I][Sar1 Ile8]-angiotensin II by competitive radioligand binding assay
Measurement: Ki = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 1365.71
Compound (SMILES): Cl.O=C(Nc1cnn(-c2cccc(C(=O)NCC3CCNC3)c2)c1)Nc1cccc2ccccc12
InChIKey: CDVPFRQHTFFNTI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 454.53, ALogP 4.01, HBA 5, HBD 4, PSA 100.08, QED 0.35
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)C1n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: BGTZOXQCZFEGAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 371.43, ALogP 1.52, HBA 7, HBD 1, PSA 120.56, QED 0.73
Compound (SMILES): C[C@H]1COCCN1c1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(S(C)(=O)=O)c3)n2)n1
InChIKey: KRAUPFZDHJNTJL-AWEZNQCLSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 504.59, ALogP 1.41, HBA 10, HBD 2, PSA 135.52, QED 0.49
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)no1
InChIKey: YEVOHHHPAVZMBP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 533.59, ALogP 5.39, HBA 9, HBD 4, PSA 156.43, QED 0.1
Compound (SMILES): CCCCCCCNCc1c(-c2ccccc2)[nH]c2cc(Cl)ccc12
InChIKey: NTXITOPQAGVYKU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using linoleic acid assessed as inhibition constant
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 354.92, ALogP 6.55, HBA 1, HBD 2, PSA 27.82, QED 0.42
Compound (SMILES): OC1CCN(C(=S)SSCc2ccccc2)CC1
InChIKey: SQCLDBIFMLWQKX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 299.49, ALogP 3.31, HBA 4, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): Fc1ccc2[nH]cc(Nc3nc4cc5c(cc4[nH]3)OC(F)(F)O5)c2c1
InChIKey: YNPQDTWRTADXDI-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Inhibition of mouse STING in mouse RAW cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 346.27, ALogP 4.25, HBA 4, HBD 3, PSA 74.96, QED 0.51
Compound (SMILES): C[C@H](c1cccc(OC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c1)N(C)C
InChIKey: QUQGCQDEZFMVJK-CQSZACIVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine iodide as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 7.66 nM (pChEMBL 8.119999885559082)
Descriptors: MW 385.9, ALogP 4.78, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): O=c1c2ccncc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2F)c1
InChIKey: VZYKSIJQCFCQGD-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 510.29, ALogP 3.94, HBA 8, HBD 1, PSA 137.09, QED 0.24
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(C)c(=O)[nH]c4c3F)CC2)c(C)n1
InChIKey: QDVVBHOCAKIZCX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PARP2 by fluorescence anisotropy assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.48, ALogP 1.76, HBA 6, HBD 2, PSA 94.22, QED 0.66
Compound (SMILES): CC(C)[C@@H]1C2=C(Oc3cc4c(c(O)c31)[C@@H](C(C)C)C1=C(O4)C(C)(C)C(=O)C(C)(C)C1=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: QASICTPAKRJCKY-KDURUIRLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 562.7, ALogP 6.57, HBA 7, HBD 1, PSA 106.97, QED 0.41
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)C5CC(N6CCC(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8)CC6)C5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: BEOIMIQULNNJMV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1008.14
Compound (SMILES): C=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn3c2n1
InChIKey: MEFJZBDIZKLRQL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 620.5, ALogP 5.97, HBA 10, HBD 2, PSA 115.14, QED 0.2
Compound (SMILES): O=C(NO)c1cnc(N2CCC(CNCc3nnnn3C3CCCC3)CC2)nc1
InChIKey: BBBUATZNNXBMBM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant full length human HDAC6 (1 to 1215 residues) extracted from baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 401.48, ALogP 0.7, HBA 10, HBD 3, PSA 133.98, QED 0.45
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCN[C@@H](c2ccccc2)C1
InChIKey: QMWFWPWZANQXJF-MVERNJQCSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to STAT5A (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 662.7, ALogP 4.44, HBA 6, HBD 4, PSA 139.28, QED 0.27
Compound (SMILES): C[C@](O)(CN1CC2CCC(C1)N2c1ccc(C#N)cc1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: GAARWSBZKUGGBE-XWEVFREBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor F877L mutant in HEK293 cells in presence of R1881
Measurement: IC50 = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 484.48, ALogP 2.89, HBA 7, HBD 2, PSA 116.28, QED 0.67
Compound (SMILES): CCc1cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2c1C
InChIKey: AYSRIKMFGPMXCS-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 337.36, ALogP 3.06, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccc(F)c(F)c1.O=C(O)C(=O)O
InChIKey: GVYXXIGKLNLBIV-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 321.32, ALogP 3.42, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): Cc1ccc(CN2C(=S)N(c3ccc(C(C)(C)C)cc3)C(=O)C2(C)C)cc1C
InChIKey: AEMWYIXMNCTQLF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.58, ALogP 5.51, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): CN(C)CC[C@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-RSAXXLAASA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CC(C)C(=O)c1c2c(c(O)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: SHMFYCDOFAMMTB-OALUTQOASA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 632.79, ALogP 7.41, HBA 8, HBD 1, PSA 124.04, QED 0.27
Compound (SMILES): NC(=O)c1cccc(-c2cc(-c3cccnc3O[C@H]3CC[C@@H](O)CC3)on2)n1
InChIKey: GUQKZWWKTZVRKS-BETUJISGSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 autophosphorylation in HEK293 cells overexpressing TAK1 incubated for 20 hrs
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 380.4, ALogP 2.58, HBA 7, HBD 2, PSA 124.36, QED 0.7
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C1CC1
InChIKey: NMJQMKFZZWEVLC-LJQANCHMSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.84, ALogP 3.78, HBA 6, HBD 1, PSA 72.94, QED 0.67
Compound (SMILES): COc1cccc2c(N[C@H]3CC[C@H](CNS(N)(=O)=O)CC3)c(C#N)cnc12
InChIKey: OETARIAZJZAXKQ-MQMHXKEQSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 9.5 measured after 60 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.48, ALogP 1.88, HBA 6, HBD 3, PSA 130.13, QED 0.69
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1)C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1
InChIKey: PQIIVEGVNQWGRI-HZFUHODCSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to STAT5A (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 657.65, ALogP 4.8, HBA 5, HBD 3, PSA 136.48, QED 0.31
Compound (SMILES): O=C(O)CN1CC[C@@H](C(=O)NCCCc2ccc3c(n2)NCCC3)C1
InChIKey: LYZDZHACNOOVPJ-CQSZACIVSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.43, ALogP 0.9, HBA 5, HBD 3, PSA 94.56, QED 0.64
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(COC)CCN(CCN2CCCCC2)CC1
InChIKey: QGABZMJRRMMFOL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR extracted from CHO cell membranes incubated for 90 mins at pH 6.4 by micro-beta scintillation counting analysis
Measurement: Ki = 179.4 nM (pChEMBL 6.75)
Descriptors: MW 387.57, ALogP 3.4, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): Cc1ccccc1NC(=O)Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1.Cl
InChIKey: JUVRTNQJCRBKLS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 484.56, ALogP 4.2, HBA 7, HBD 4, PSA 117.9, QED 0.33
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5[C@@H](C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: YBFXTDIFECEJSD-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3cc(C(F)(F)F)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIKey: IJRYOYCZKNRHQZ-QGZVFWFLSA-N
Target: Chymase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P21842
Assay: Inhibition of recombinant dog chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 524.42, ALogP 3.76, HBA 7, HBD 0, PSA 70.93, QED 0.38
Compound (SMILES): c1ccc2c(c1)ncn1nc(-c3cc(C4CC4)[nH]n3)nc21
InChIKey: YPMWDPDHTNWKIL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 7153.6 nM (pChEMBL 5.139999866485596)
Descriptors: MW 276.3, ALogP 2.54, HBA 5, HBD 1, PSA 71.76, QED 0.61
Compound (SMILES): C/C=C1/CN2CC[C@]34c5cc(I)ccc5NC3C(C(=O)OC)[C@H]1C[C@H]24
InChIKey: OPJBEQFZNVQXRB-LEPMTIIOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 450.32, ALogP 3.17, HBA 4, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): CC(F)CN(CCCN)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: KNVRFNGAJAHVCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 319.36, ALogP 1.29, HBA 5, HBD 1, PSA 106.54, QED 0.57
Compound (SMILES): Cc1c(C2CC2)cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c12
InChIKey: VDVGPGCRWJTFFV-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 349.37, ALogP 3.37, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): COc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: FXLDAQFHCAENIV-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK in human skeletal myocyte using BCKDHA as substrate assessed as inhibition of substrate phosphorylation incubated for 60 mins by AlphaLISA surefire ultra assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 356.3, ALogP 4.83, HBA 3, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): O=C(O)c1ccccc1NC1=C(Cl)C(=O)N(c2ccc(C(F)(F)F)c(Br)c2)C1=O
InChIKey: WXTFDLCZJYMRIX-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 16880 nM (pChEMBL 4.769999980926514)
Descriptors: MW 489.63, ALogP 4.6, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): S=C(NCCCn1ccnc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: YGRPOTKVCOHXBE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 329.26, ALogP 3.57, HBA 3, HBD 2, PSA 41.88, QED 0.65
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)N(Cc1cnc(N)c(Cl)c1)Cc1nnc(C)s1
InChIKey: VWZCHHLEAHRVAF-LJQANCHMSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to human full length N-terminal CypD (42 to 207 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 546.12, ALogP 4.27, HBA 8, HBD 2, PSA 117.34, QED 0.41
Compound (SMILES): CC(=O)N/N=C1\CN(Cc2ccc(N)c(Cl)c2)C(=O)N1CC(=O)N1CCC[C@@H]1c1ccccc1Br
InChIKey: XNLNQKCHOJTLKQ-ZKNOMKLHSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to human full length N-terminal CypD (42 to 207 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 561.87, ALogP 3.74, HBA 5, HBD 2, PSA 111.34, QED 0.41
Compound (SMILES): Cc1cccc(Cl)c1S(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: OZACKDCQMMLFPR-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 505.98, ALogP 5.61, HBA 4, HBD 2, PSA 95.58, QED 0.35
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4C[C@@H](C)O[C@@H](C)C4)cc3OC)n2)c2ccccc21
InChIKey: VCDODTSJWFZOBX-NNADVFATSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.61, ALogP 5.13, HBA 8, HBD 2, PSA 93.54, QED 0.33