lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)NCC1(c2ccc(N3CCC[C@@H](NC(=O)Nc4ccc(C(F)(F)F)nc4)C3=O)cc2)CCCC1
InChIKey: QBTIVMCQPYSRAJ-HXUWFJFHSA-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 553.61, ALogP 3.78, HBA 5, HBD 3, PSA 120.5, QED 0.48
Compound (SMILES): CC1CS(=N)(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])c(Sc4c(Cl)cncc4Cl)s3)ccc21
InChIKey: OZSIXGYRVPWENG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of human USP47 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 529.45, ALogP 6.28, HBA 8, HBD 2, PSA 126.05, QED 0.3
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCN3CCC(COC(=O)Nc4ccc(F)cc4-c4ccc(F)c(Cl)c4)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIKey: MMUOGZOUFNQXMP-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 945.66, ALogP 13.28, HBA 5, HBD 2, PSA 76.92, QED 0.05
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCN(C(=O)C4CCCC4)CC2)O3)cc1
InChIKey: HZANJGPFNOSZRW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 568.78, ALogP 5.71, HBA 5, HBD 1, PSA 87.15, QED 0.44
Compound (SMILES): CCCCNc1nc(N)nnc1OCc1ccccn1
InChIKey: YLZYPGBNYJYXCP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin)
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 274.33, ALogP 1.64, HBA 7, HBD 2, PSA 98.84, QED 0.74
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C#N)cc2)n1
InChIKey: MPXQFXRIZZVVKS-XJKSGUPXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human N-terminal 6His-tagged IDH1 R132H mutant expressed in Escherichia coli Rosetta2 (DE3) assessed as effect on intracellular 2-HG level incubated for 60 mins in presence of alpha-ketoglutarate and NADPH by LC/MS/MS analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 351.41, ALogP 3.5, HBA 6, HBD 1, PSA 91.14, QED 0.89
Compound (SMILES): CC(C)(C)c1coc(CSc2cnc(NC(=O)C3CCNCC3)s2)n1
InChIKey: OCBFHTQGXPIABP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 380.54, ALogP 3.66, HBA 7, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): C[C@@H]1CCC/C=C\C(=O)Cc2cc(O)cc(O)c2C(=O)O1
InChIKey: SQDQKWGNEXFXDZ-AYYIZTPMSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of tissue transglutaminase (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 290.32, ALogP 2.49, HBA 5, HBD 2, PSA 83.83, QED 0.72
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3ccc(Cl)c(C)c3)n2)cc(N2CCCC2=O)c1
InChIKey: FJNCAGRDHZRRAT-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 466.97, ALogP 4.08, HBA 7, HBD 2, PSA 106.26, QED 0.51
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc3c2cnn3-c2ccc(C)cc2C)c1
InChIKey: MKBDOZRZQWGKDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.43, ALogP 4.13, HBA 6, HBD 2, PSA 84.73, QED 0.56
Compound (SMILES): C#Cc1cc(Nc2ccccc2C(=O)O)cc(C(F)(F)F)c1
InChIKey: ADYZEYUMYXAEPW-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human alpha2B receptor stably expressed in HEK293T cells by Cheng-Prusoff equation analysis
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.25, ALogP 4.13, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): Cc1cccc(C(=O)N2Cc3ccc(N4C(=O)c5ccccc5C4=O)cc3CC2=O)c1
InChIKey: ABXOSVSNRQUCLU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 4.45 nM (pChEMBL 8.350000381469727)
Descriptors: MW 410.43, ALogP 3.52, HBA 4, HBD 0, PSA 74.76, QED 0.61
Compound (SMILES): CC(C)C(C)(O)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: QRIQDHGRTIIRNI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.41, ALogP 3.41, HBA 3, HBD 2, PSA 60.77, QED 0.91
Compound (SMILES): CCCCNc1ccc(NC(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc1C(C)(C)C
InChIKey: ALFPWDIULHLHJE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 465.6, ALogP 5.35, HBA 7, HBD 2, PSA 90.3, QED 0.41
Compound (SMILES): CC(C)CCn1sc2ccc(Br)cc2c1=O
InChIKey: VIZJCCSHWQPAPU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV2 6xHis-tag-Main protease containing modified HRV-3C expressed in Escherichia coli using Mca-AVLQSGFR-K(Dnp)K peptide substrate assessed as fluorescent intensity
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 300.22, ALogP 3.87, HBA 3, HBD 0, PSA 22, QED 0.84
Compound (SMILES): Nc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(-c2ccncc2)n1
InChIKey: ROKSJUNBGLFTGV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10 mins before S6 peptide substrate addition in presence of [33P]ATP and measured after 20 mins by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 413.42, ALogP 4.67, HBA 7, HBD 3, PSA 114.63, QED 0.38
Compound (SMILES): CN(CCc1ccccc1)S(=O)(=O)c1cccc(/C=C/C(=O)NO)c1
InChIKey: VLCXJLKMJMKPJC-ZHACJKMWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 360.44, ALogP 2.07, HBA 4, HBD 2, PSA 86.71, QED 0.45
Compound (SMILES): C[C@H]1CCN1c1cc2ncc(C(=O)N[C@H]3CCNC3=O)cc2cn1
InChIKey: CPDHWRWFBRUHPX-GWCFXTLKSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 325.37, ALogP 0.85, HBA 5, HBD 2, PSA 87.22, QED 0.87
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2cccc(C)c2)cc1Cl
InChIKey: LLSKBJFTOLREPU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.82, ALogP 4.53, HBA 6, HBD 1, PSA 64.86, QED 0.58
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@H](O)COC[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIKey: FCORXOBTLFNQOU-HEVIKAOCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 11090 nM (pChEMBL 4.960000038146973)
Descriptors: MW 639.8, ALogP 3.83, HBA 8, HBD 2, PSA 118.37, QED 0.29
Compound (SMILES): COc1ccccc1NCC1CCN(Cc2ccccc2)CC1
InChIKey: KUZVHUCPWIDIGV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 310.44, ALogP 4.02, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O
InChIKey: KPWWFNXRLAAREN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity BRD2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 435.45, ALogP 4.14, HBA 6, HBD 0, PSA 58.28, QED 0.6
Compound (SMILES): Nc1cccc(F)c1CN(CCC1CCS(=O)(=O)CC1)C(=O)c1cc(C(F)(F)F)n[nH]1
InChIKey: GASMZUDGPKMAEI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin)
Measurement: AC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 462.47, ALogP 3.01, HBA 5, HBD 2, PSA 109.15, QED 0.51
Compound (SMILES): O=c1[nH]n2c(=O)c3ccccc3nc2/c1=C/c1cccc(F)c1
InChIKey: SCVRJDWFWAPYGV-LCYFTJDESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 307.28, ALogP 1.22, HBA 4, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(NC(=O)[C@@H](NC(=O)c2ccc3ccccc3c2)c2ccccc2)cc1
InChIKey: VKUKPEYLIALRQI-QHCPKHFHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using fluorogenic as substrate measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 243.5 nM (pChEMBL 6.610000133514404)
Descriptors: MW 439.47, ALogP 4.07, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): N#Cc1nc2c(nc1N1CCC(F)(F)CC1)-c1ccccc1C2=O
InChIKey: AECQDHMORDWPQD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.31, ALogP 2.8, HBA 5, HBD 0, PSA 69.88, QED 0.69
Compound (SMILES): CC(C)=CCc1ccc(O)c(C(=O)c2c(O)cc(C)cc2C2=C(c3c(O)ccc(CC=C(C)C)c3O)c3c(O)cc(C)cc3C2=O)c1O
InChIKey: ZEQJCGYKVUDWOK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human SOAT2 expressed in mouse AC29 cells
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 646.74, ALogP 7.94, HBA 8, HBD 6, PSA 155.52, QED 0.08
Compound (SMILES): CN1CCC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCN5CCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: SOMJBTLSGVNNKT-PHFAPCFBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat brain membrane histamine H3 receptor assessed as inhibition constant incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 430.68, ALogP 5.11, HBA 4, HBD 0, PSA 32.78, QED 0.58
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)N(c2ccc3c(c2)CCCN3C(=O)c2ccco2)S(=O)(=O)c2ccc(C(=O)OC)cc2)cc1
InChIKey: ROTULVFMUFEJIU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of PMA-induced AP-1 signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 638.68, ALogP 4.03, HBA 10, HBD 0, PSA 157.57, QED 0.26
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: FABRLCCWRCGASD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 362.31, ALogP 3.13, HBA 5, HBD 2, PSA 80.04, QED 0.55
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccncc1
InChIKey: HYCLNJBVFZEQPD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.97, ALogP 4.45, HBA 5, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): COc1cc2nc(C)nc(NC(C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCN(C(C)=O)CC1
InChIKey: LLNGAMFFBFKOHI-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to GST-tagged human SOS1 (564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as ternary complex formation by measuring dissociation constant incubated for 15 mins in the presence of 6His tagged human VCB by fluorescence polarization-based displacement assay
Measurement: Kd = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 501.55, ALogP 5.45, HBA 6, HBD 2, PSA 93.37, QED 0.45
Compound (SMILES): O=C(Nc1cccnc1O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: VMLGIOLTESMMRK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GST tagged GSK-3alpha (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 298.3, ALogP 1.78, HBA 5, HBD 3, PSA 104.21, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UBIHNVAOHOPOGT-ALQZPTQWSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [I125I]AngII form AT2 receptor in rat liver membrane incubated for 1.5 hrs by gamma counting method
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1060.22
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccc(O[C@H]2CCNC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3C[C@H]4CNC[C@H]4C3)c2)CC1
InChIKey: CVYOSJCOGLYDCU-JOMIMTMJSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki > 84000 nM (pChEMBL 4.076000213623047)
Descriptors: MW 576.76, ALogP 4.95, HBA 6, HBD 2, PSA 66.07, QED 0.49
Compound (SMILES): CCC(CC)c1nc2cc(F)c(Cl)cc2c(-c2ccccc2)c1-c1nnn[nH]1
InChIKey: OTAAEQZYEFGHGG-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Inhibition of FABP5 (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 395.87, ALogP 5.78, HBA 4, HBD 1, PSA 67.35, QED 0.46
Compound (SMILES): CN(C)CC1CN(C(=O)CCc2ccccc2)CCC1(O)c1cccc(O)c1
InChIKey: ZZHZGTPZEPFTHC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 279.6 nM (pChEMBL 6.550000190734863)
Descriptors: MW 382.5, ALogP 2.62, HBA 4, HBD 2, PSA 64.01, QED 0.81
Compound (SMILES): CCCN(CCN1CCN(CCN(CCC)[C@H]2CCc3c(O)cccc3C2)CC1)[C@H]1CCc2c(O)cccc2C1
InChIKey: LRRBYETUNOFXFL-KYJUHHDHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-spiroperidol from rat D3 receptor expressed in HEK293 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 3.56 nM (pChEMBL 8.449999809265137)
Descriptors: MW 548.82, ALogP 4.55, HBA 6, HBD 2, PSA 53.42, QED 0.41
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc5c(c4)CCC5)n3)cc2)CC1
InChIKey: VAZJHDXJXKPRGL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 479.43, ALogP 4.97, HBA 6, HBD 2, PSA 56.32, QED 0.54
Compound (SMILES): O=c1cc(CO)n(-c2c(Cl)cccc2Cl)c2c(Cl)cnc(OCC(O)CO)c12
InChIKey: DDDSGZFENQKDDY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: IonWorks Quattro system: Quattro is controlled using IonWorks v2 software to perform the following steps:a. Add 3.5 ul cells plus 3.5 ul external buffer to wells of Quattro Patch Plateb. Circulate amphotericin B and internal buffer onto cellsc. Apply the following voltage protocol: Pulse 1: 15 mV for 300 milliseconds (ms), followed by Pulse 2: −120 mV for 400 ms, then Pulse 3: −15 mV for 400 ms, and finally Pulse 4: −120 mV to 40 mV over 500 ms (this is a voltage ramp).d. Measure magnitude of inward potassium current at time point between 1200-1220 ms from start of Pulse 1 (i.e. during the voltage ramp phase).e. Add 3.5 ul of diluted compounds (or DMSO) to wells and repeat steps c-d (final compound concentrations are 50 uM to 0.1 uM, for potent compounds 0.5 uM to 0.01 uM and each concentration is tested in quadruplicatei.e. in 4 separate wells).f. The difference between current magnitude pre vs. post-compound gives a measure of GIRK1/4 inhibition.7. Data analysis:IC50 values are calculated by plotting the percentage of current inhibition (normalized to the DMSO-only control) as a function of compound concentration using standard data analysis software.
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 445.69, ALogP 2.57, HBA 7, HBD 3, PSA 104.81, QED 0.54
Compound (SMILES): Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@@H]2CCO)n1
InChIKey: FDZFVXKCJKOSRC-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 > 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 550.49, ALogP 2.64, HBA 10, HBD 1, PSA 113.16, QED 0.47
Compound (SMILES): O=C(Nc1cnccc1Cl)c1ccnc(NC(=O)C2CC2)c1
InChIKey: TVOFBUNUDWXBSZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GST tagged GSK-3alpha (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 316.75, ALogP 2.73, HBA 4, HBD 2, PSA 83.98, QED 0.91
Compound (SMILES): CC[C@](C)(O)C#Cc1cc2c(ccn2-c2cc(N)ncn2)cn1
InChIKey: AJFIZWAYRXZQCU-KRWDZBQOSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of TTBK1 in human HEK293T cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1646 nM (pChEMBL 5.78000020980835)
Descriptors: MW 307.36, ALogP 1.91, HBA 6, HBD 2, PSA 89.85, QED 0.71
Compound (SMILES): CC(C)n1cc(C(N)=O)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: BDEDFXSJTOMMGU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M/del (746 to 750 residues) mutant assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 peptide as substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 466.53, ALogP 2.45, HBA 10, HBD 2, PSA 150.68, QED 0.42
Compound (SMILES): C[C@@H]1CCN1c1cc2ncc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)cc2cn1
InChIKey: UEKLMEOMMDQNEQ-ZTFGCOKTSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 382.51, ALogP 3.29, HBA 5, HBD 2, PSA 78.35, QED 0.85
Compound (SMILES): C[C@@H]1[C@H](Nc2ncnc3[nH]ccc23)CCCN1C(=O)CNc1cc(Cl)cc(Cl)c1
InChIKey: HORBTILEDZCTEX-SJKOYZFVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate measured after 15 mins in the presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 433.34, ALogP 4.17, HBA 5, HBD 3, PSA 85.94, QED 0.56
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCCN5CCNC(=O)C5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: RIRRGFQDQGSWPP-GVGNIZHQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at recombinant human histamine H3 receptor expressed in CHO-K1 cells preincubated for 10 mins followed by [35S]GTPgammaS addition and measured after 60 mins by TopCount NXT based scintillation analysis
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 465.68, ALogP 4.21, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)c(O)c4)nn32)CC1
InChIKey: VWYWHQKPHALPKU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 487.56, ALogP 3.93, HBA 7, HBD 3, PSA 122.71, QED 0.45
Compound (SMILES): NC(=O)[C@H](CO)NC(=O)/C=N/OCc1ccc(S(N)(=O)=O)cc1
InChIKey: FQLZUPPGCDINMG-XSFFOXFNSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as Ki by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 344.35, ALogP -2.2, HBA 7, HBD 4, PSA 174.17, QED 0.31
Compound (SMILES): CC(C)n1nc(C(=O)NC2CC3CCC(C2)N3CC2(O)CCOCC2)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIKey: RSZFVLCTKYYCEA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 2 mins in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 426.56, ALogP 2.88, HBA 6, HBD 2, PSA 79.62, QED 0.77
Compound (SMILES): CN(C)CC1CN(C(=O)Cc2ccccc2)CCC1(O)c1cccc(O)c1
InChIKey: VKEFHVLSPCSJQG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 298.5 nM (pChEMBL 6.53000020980835)
Descriptors: MW 368.48, ALogP 2.23, HBA 4, HBD 2, PSA 64.01, QED 0.85
Compound (SMILES): C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)CCO3)C[C@@H]1C(=O)Nc1ccc2scnc2c1
InChIKey: WGQMHSUZVPFXPO-GUYCJALGSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Antagonist activity at rat muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 443.55, ALogP 3.13, HBA 6, HBD 1, PSA 88.6, QED 0.67
Compound (SMILES): O=S(=O)(F)Oc1ccccc1S(=O)(=O)F
InChIKey: XQLQTQKACLQHOQ-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human Cathepsin G
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 258.22, ALogP 0.94, HBA 5, HBD 0, PSA 77.51, QED 0.75
Compound (SMILES): CSc1ccc(-c2cn3c(c2-c2ccccc2)CCC3)cc1
InChIKey: DCCWOUMTBFRHCJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 305.45, ALogP 5.49, HBA 2, HBD 0, PSA 4.93, QED 0.58
Compound (SMILES): O=C1CC(c2ccccc2)CN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIKey: BVKAOZUVJIRFNG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 381.44, ALogP 4.11, HBA 3, HBD 1, PSA 66.06, QED 0.58
Compound (SMILES): CCn1c(=O)ccc2c1ccn2-c1c(Cl)cc(-n2nc(C#N)c(=O)[nH]c2=O)cc1Cl
InChIKey: XXJJSELFZGUOJT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human THRbeta 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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.25, ALogP 2.22, HBA 8, HBD 1, PSA 118.47, QED 0.52
Compound (SMILES): COC(=O)[C@]1(c2ccc(Cl)cc2)C[C@@H]1CN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: SSKRLXLHQCKGKE-NZTYDEPOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-Diprenorphine from MOR receptor (unknown origin) assessed as inhibition constant
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 439.98, ALogP 4.7, HBA 4, HBD 1, PSA 49.77, QED 0.7
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(C5C=CCCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: JJEGWIJBJXWVDU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 540.67, ALogP 3.98, HBA 10, HBD 2, PSA 104.34, QED 0.35
Compound (SMILES): N=c1c2c(ncn1-c1ccccc1)Oc1[nH]c(=S)[nH]c(=O)c1C2c1ccc(Cl)cc1
InChIKey: WPBQNKZVDYIKSC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) by colorimetric analysis
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 435.9, ALogP 4.04, HBA 6, HBD 3, PSA 99.55, QED 0.36
Compound (SMILES): CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3n(C)c2=O)CC1
InChIKey: CANNEHAOSZSHJR-CYBMUJFWSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.54, ALogP 4.14, HBA 7, HBD 2, PSA 106.14, QED 0.52
Compound (SMILES): Fc1ccc(CN2CCCC23CCN(Cc2cc4ccc(Cl)cc4[nH]2)C3)cc1F
InChIKey: RHKLNFPODGBPGC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 415.92, ALogP 5.34, HBA 2, HBD 1, PSA 22.27, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(NCc3ccc(OCCCCCC(=O)NO)cc3)n2)cc1
InChIKey: SMSJBIDKIQNFIK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 463.54, ALogP 4.16, HBA 7, HBD 4, PSA 125.47, QED 0.18
Compound (SMILES): CC[Si](C#Cc1cccc2c1OC(C(F)(F)F)C([N+](=O)[O-])=C2)(CC)CC
InChIKey: IHIRLDQLFPQTJC-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERK9
Assay: Antagonist activity at mouse P2Y6R expressed in human 1321N1 cells assessed as inhibition of UDP-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 383.44
Compound (SMILES): O=C(/C=C/c1ccccc1)NCc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIKey: PHDSCFXREHSHAM-IZZDOVSWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using MDA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 mins by FRET analysis
Measurement: IC50 = 46290 nM (pChEMBL 4.329999923706055)
Descriptors: MW 373.33, ALogP 4.09, HBA 4, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): CN(C)c1ccc(-c2cn(-c3ccc(S(=O)(=O)NC(Cc4ccccc4)C(=O)NO)cc3)nn2)cc1
InChIKey: FPRZOPYGOUMBED-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 506.59, ALogP 2.4, HBA 8, HBD 3, PSA 129.45, QED 0.23
Compound (SMILES): O=C(CCCCCC(=O)N(Cc1ccc(Br)s1)c1ccc(OCCN2CCOCC2)cc1)NO
InChIKey: JEMNZPZBYORGTE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 554.51, ALogP 4.21, HBA 7, HBD 2, PSA 91.34, QED 0.22
Compound (SMILES): Cc1ccc2c(c1)nc(CCc1coc3ccc(Cl)cc3c1=O)n2-c1ccccc1
InChIKey: UXCWAAKUKNXUNL-UHFFFAOYSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 414.89, ALogP 5.88, HBA 4, HBD 0, PSA 48.03, QED 0.37
Compound (SMILES): C=CC(=O)N1CCCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)C1
InChIKey: KEAWMUNHKYSQEN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 432.48, ALogP 3.08, HBA 7, HBD 2, PSA 123.04, QED 0.48
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3cc(N4CCCC4=O)ccc3C(F)(F)F)n2)cc1Cl
InChIKey: VGMVFQLITBYADD-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 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 = 11910 nM (pChEMBL 4.920000076293945)
Descriptors: MW 492.89, ALogP 4.88, HBA 7, HBD 2, PSA 106.26, QED 0.5
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccc(Br)cc5)CC4)c3)n2)cn1
InChIKey: SUTNDXYGNDUVJE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 519.44, ALogP 6.16, HBA 6, HBD 0, PSA 64.28, QED 0.29
Compound (SMILES): Cc1cc2ncc3n2nc1N[C@H](C)c1cc(F)ccc1OCC1(CC1)NC3=O
InChIKey: YDSXGDDMNFJZBC-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1202R mutant (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 381.41, ALogP 3, HBA 6, HBD 2, PSA 80.55, QED 0.63
Compound (SMILES): Cc1ccc2nc(Nc3cnn(C4CCN(C)CC4)c3)nc(OC3(C)CC3)c2n1
InChIKey: QRRAWPZSLULASL-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 393.5, ALogP 3.47, HBA 8, HBD 1, PSA 80.99, QED 0.71
Compound (SMILES): CCCCNNC(=O)c1ccccc1
InChIKey: ZYBWZQIGNAKZJX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: HDAC Inhibition: These SAR data indicate that a tripartite structure of this scaffold with a central C(O)NHNH unit flanked by a phenyl group and a short aliphatic chain increases HDAC inhibition. As for the phenyl group, the presence of a relatively bulky substituent at the para position relative to the carbonyl group also affords potent HDAC inhibitors.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 192.26, ALogP 1.72, HBA 2, HBD 2, PSA 41.13, QED 0.55
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc12
InChIKey: VOMGMBHUKWGOOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl-T315I mutant (unknown origin) assessed as inhibition constant
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 510.02, ALogP 4.63, HBA 8, HBD 3, PSA 117.1, QED 0.36
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C=CC(C2CCOCC2)O3)cc1
InChIKey: SFFOAKMGNOZAMP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 455.62, ALogP 5.3, HBA 4, HBD 0, PSA 55.84, QED 0.57
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)Cc2ccccc21
InChIKey: RBDZAUOXRXNMMO-XYOKQWHBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate assessed as inhibition constant incubated for 30 mins by spectrophotometric analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 252.27, ALogP 2.92, HBA 3, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIKey: GCVZZIKPXIQYQN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant MAO-A (unknown origin) by Spectrometric analysis
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 439.49, ALogP 3.68, HBA 5, HBD 2, PSA 118.41, QED 0.41
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1ccc(F)c(Cl)c1)OC1CCNCC1
InChIKey: AVALEAUYDHXJQZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 366.8, ALogP 4.59, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC
InChIKey: DQWCYVIHSUMMHE-AMHARMQJSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Competitive binding affinity to full length wild type MLL (unknown origin)
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 1992.26
Compound (SMILES): FC(F)(F)c1cccc(CNc2ncc(-c3cnccn3)c(-c3ccco3)n2)c1
InChIKey: MWOCIDBLUTVGRM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.36, ALogP 4.82, HBA 6, HBD 1, PSA 76.73, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)O
InChIKey: CQHCPQSUCVYZJC-HDWSBWSBSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity of SARS-COV2 S-RBD by BLI assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 4313.57
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc21
InChIKey: GHNMQBBTNORDTI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 427.44, ALogP 3.58, HBA 6, HBD 1, PSA 122.76, QED 0.49
Compound (SMILES): [11CH3]Oc1cn(-c2ccc(C3CCOCC3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O
InChIKey: PFQQSVKFDVADLG-BJUDXGSMSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Binding affinity to PDE10A in rat brain nucleus accumbens by saturation binding assay
Measurement: Kd = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 446.48, ALogP 4.13, HBA 7, HBD 0, PSA 71.17, QED 0.46
Compound (SMILES): C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3cc(OC)c(C4CC4)c(OC)c3)nn21
InChIKey: NCEZXFYYHDEYFJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 487.56, ALogP 4.07, HBA 7, HBD 3, PSA 120.5, QED 0.41
Compound (SMILES): N#Cc1ccc(-c2ccncc2NC(=O)c2ccnc(NC(=O)C3CC3)c2)cc1
InChIKey: AWNNDHTUHGTAEJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GST tagged GSK-3beta (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 383.41, ALogP 3.62, HBA 5, HBD 2, PSA 107.77, QED 0.7
Compound (SMILES): CCCNC(=O)CCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.Cl
InChIKey: WYJVWUPKXCVBCP-VZYDHVRKSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity against recombinant human adrenergic alpha1A receptor expressed in Rat1 cells incubated for 30 mins by FLIPR analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 481.04, ALogP 4.41, HBA 5, HBD 1, PSA 67.23, QED 0.47
Compound (SMILES): CN(C)CC1CN(C(=O)Cc2ccc(F)cc2)CCC1(O)c1cccc(O)c1
InChIKey: GRWAVFOCRMSSTA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 386.47, ALogP 2.37, HBA 4, HBD 2, PSA 64.01, QED 0.83
Compound (SMILES): CCOC(=O)N1C[C@@H]2C[C@H]1CN2c1nc(-c2cnc(N)c(OC(F)F)n2)cc(N2CC3CC2C3)n1
InChIKey: JKALQBFVHDTVCS-HOAMVYINSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK expressed in HEK cells assessed as reduction in phospho-c-Jun level preincubated for 45 mins followed by doxycycline stimulation and measured after 24 hrs by MSD ELISA
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.5, ALogP 2.14, HBA 10, HBD 1, PSA 122.83, QED 0.65
Compound (SMILES): Br.Br.CCCN(CCc1cc(O)c(CCN(CCC)[C@H]2CCc3c(O)cccc3C2)cc1O)[C@H]1CCc2c(O)cccc2C1
InChIKey: JHMPBPUPTSSMTN-ARDORAJISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding by Perkin elmer analysis
Measurement: EC50 = 7.69 nM (pChEMBL 8.109999656677246)
Descriptors: MW 572.79, ALogP 6.13, HBA 6, HBD 4, PSA 87.4, QED 0.2
Compound (SMILES): CC1c2[nH]c3ccccc3c2CCN1C(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: DVNRFULMEKPACO-VQHVLOKHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 348.4, ALogP 3.74, HBA 3, HBD 3, PSA 76.56, QED 0.49
Compound (SMILES): CC(=O)N1CCC(n2cc(Nc3nc(OC4CCOCC4)c4nc(C)ccc4n3)cn2)CC1
InChIKey: VMYCKCWYEIGQOV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) in presence of 600 uM ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 451.53, ALogP 3.01, HBA 9, HBD 1, PSA 107.29, QED 0.63
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)Oc2ccc(OC(C)C)cc2OC(C)C)ccn1
InChIKey: APYABXFXNNTCQD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin ) by TR-FRET assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 500.64, ALogP 3.37, HBA 8, HBD 1, PSA 93.23, QED 0.31
Compound (SMILES): C=CC(=O)Nc1ccc2ncc(NC(=O)Nc3ccccc3)nc2c1
InChIKey: KJKCOOWPRZTMQC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using TK as substrate incubated for 1 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 1682 nM (pChEMBL 5.769999980926514)
Descriptors: MW 333.35, ALogP 3.4, HBA 4, HBD 3, PSA 96.01, QED 0.64
Compound (SMILES): Cc1ccc(-c2ccc3c(C)n[nH]c3c2)c2c1[C@H](N(C)C(=O)c1ncccc1C(F)F)CCC2
InChIKey: ZGVMLURVURNUQI-HSZRJFAPSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of his-tagged wild type c-MET (1050 to 1346 residues) (unknown origin) by ADP-glo assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 460.53, ALogP 6.33, HBA 3, HBD 1, PSA 61.88, QED 0.39
Compound (SMILES): C=C(F)C(=O)N1CC[C@H](n2nnc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5ncc(F)c6ccccc56)c(C)cc4c32)C[C@H]1CC#N
InChIKey: WQSXJTGSZYLBRB-KYALDGGBSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells assessed as reduction in whole blood pERK level incubated for 4 hrs by HTRF assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 668.72, ALogP 6.57, HBA 9, HBD 0, PSA 113.06, QED 0.18
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CN)CSSC[C@@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
InChIKey: LONNDNYWMXEIQJ-PHIYFGQBSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Z-FR-MCA as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 3290.81
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCCN(C)Cc1cccc(O)c1
InChIKey: OHBHEABPPWROKD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 408.54, ALogP 5.25, HBA 5, HBD 1, PSA 54.7, QED 0.33
Compound (SMILES): CC(Br)C(=O)Nc1cccc(-c2ncnc3[nH]ccc23)c1
InChIKey: ZOOBGGMBNZCDLL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 1 hr followed by substrate addition and measured after 1 hr by Z-lyte assay
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 345.2, ALogP 3.35, HBA 3, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)CN2CCC3(CCCN(Cc4ccc(F)c(F)c4)C3)C2)ccc1F
InChIKey: WLNCDWOGRLAGPA-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma-2 receptor in HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 431.5, ALogP 4.34, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(C5CCCC5)c(OC)c4)nn32)CC1
InChIKey: WDZZTNVBOLILQA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 507.64, ALogP 4.11, HBA 7, HBD 2, PSA 111.71, QED 0.55
Compound (SMILES): COc1cc(NC(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc(C(C)(C)C)c1
InChIKey: HBCQQFOBPKEVPA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.5, ALogP 4.15, HBA 7, HBD 1, PSA 87.5, QED 0.64
Compound (SMILES): CN(C)CC1CN(C(=O)Cc2ccccc2F)CCC1(O)c1cccc(O)c1
InChIKey: GQWCSKCBLAGZJA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 241.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 386.47, ALogP 2.37, HBA 4, HBD 2, PSA 64.01, QED 0.83