lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(C2=Nc3ccc(F)cc3CN2/N=C\c2ccccc2)cc1
InChIKey: BAENNHGSXVDCKH-CFRMEGHHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-fused EGFR (unknown origin) in presence of ATP by microplate reader analysis
Measurement: IC50 = 75.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 347.37, ALogP 4.89, HBA 3, HBD 0, PSA 27.96, QED 0.62
Compound (SMILES): COCOCC(C)(C)c1cc(CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C)cc(C(C)(C)C)n1
InChIKey: FEOUQSALPRQBFR-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of HMGCR degradation in HEK293 cells incubated for 4 hrs by luciferase based assay
Measurement: EC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 607.71, ALogP 8.23, HBA 9, HBD 0, PSA 102.41, QED 0.1
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cncc(NC[C@@H](CO)Cc4ccccc4)c3)cc12)c1ccccc1
InChIKey: MLRFEYKWKAWGAL-NRFANRHFSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 477.57, ALogP 5.14, HBA 5, HBD 4, PSA 102.93, QED 0.24
Compound (SMILES): Cc1cc(Oc2ccc(S(=O)(=O)N(CC(C)C)c3cccc(C(=O)O)c3)cc2)cc(C)c1Cl
InChIKey: FGRMCSLYKQZQLA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS functional group affinity mapping (FragMaps) of the Mcl-1 binding site indicated that the carboxylic acid of designed molecule 3a (FIG. 1C) would occupy an energetically favorable region, associated with a salt bridge interaction with R263 of the Mcl-1 binding site, while the ring of the naphthyl core would bind in the p3 pocket demarcated by a favorable non-polar FragMap. The aniline was directed into the hydrophobic p2 pocket, which is also demarcated by a nonpolar FragMap. With the molecular modeling data in hand, compound 3a was then synthesized according to Scheme 1-2.Briefly, commercially available 1-hydroxy-2-naphthoic acid (4) was regioselectively 4-chlorosulfonylated to yield 5, which was isolated by pouring over ice and used without further purification. Sulfonyl chloride 5 was next reacted with 4-bromoaniline to furnish the target molecule 3a in excellent overall yield (83%). Evaluation of 3a in a fluorescence polarization competition assay (FPCA) indicated that it disrupted the Mcl-1-Bak-BH3 PPI with an IC50 of 10.9 μM, corresponding to a Ki of 2.76 μM. Given the ability of 3a to inhibit Mcl-1, a structure-activity relationship (SAR) study was developed, the results of which are presented in the tables below.
Measurement: Ki = 1454 nM (pChEMBL 5.840000152587891)
Descriptors: MW 488.01, ALogP 6.3, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): CC1OC(=O)C2=C1N1CCc3ccccc3C1CC21SCCS1
InChIKey: ZOMQCBNEIHWLRV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRMP8 expressed in HEK293 cells by fluorometric imaging plate reader analysis
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 345.49, ALogP 3.37, HBA 5, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(Cl)c(Br)c(Cl)c4)nn32)CC1
InChIKey: SXKQCOANBPFCHG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells using Biotin-AVLESEEELYSSARQ-NH2 as substrate preincubated for 1 hrs followed by substrate addition in presence of ATP at Km concentration and measured after 1 hrs by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.25, ALogP 4.5, HBA 5, HBD 2, PSA 93.25, QED 0.45
Compound (SMILES): CC(=O)OC[C@@](C)(OC(C)=O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@@H]2C1
InChIKey: NIGGKHQHUNJNPM-KZLLAZBYSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of SOAT2 (unknown origin)
Measurement: IC50 = 1789 nM (pChEMBL 5.75)
Descriptors: MW 529.54, ALogP 2.73, HBA 11, HBD 1, PSA 151.46, QED 0.43
Compound (SMILES): COCCCN1C2CCC1CC(NC(=O)c1nn(C(C)C)c3ccccc13)C2
InChIKey: HEVXOPISSJLTDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 384.52, ALogP 3.38, HBA 5, HBD 1, PSA 59.39, QED 0.74
Compound (SMILES): O=C1CC2CCc3ccsc3C2=NN1Cc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: FMHFUABJEGMXDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]SB269970 from human 5-HT7 receptor expressed in HEK cell membrane incubated for 60 mins by microplate beta scintillation counting analysis
Measurement: Ki = 2108 nM (pChEMBL 5.679999828338623)
Descriptors: MW 484.67, ALogP 4.76, HBA 5, HBD 0, PSA 39.15, QED 0.51
Compound (SMILES): CCN(C)C(=O)c1sc(-c2ccccc2)nc1O
InChIKey: YKPOBAHNECFWIP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 262.33, ALogP 2.61, HBA 4, HBD 1, PSA 53.43, QED 0.92
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CC[C@@H](O)C1
InChIKey: WPISGLOWKAPJDW-RUZDIDTESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 586.74, ALogP 3.71, HBA 9, HBD 2, PSA 126.81, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)N[C@@H](C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: WDYRDSXZTXQWHT-WKIKYWDLSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of recombinant human HTRA1 using H2-OPT as substrate assessed as increase in fluorescence and measured for 2 hrs by fluorescent plate reader analysis
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 1165.29
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCOCCC(F)(F)P(=O)(O)O)OC(=O)CCCCCCCCCCC
InChIKey: GDYVKBNPEGSBQQ-FIRIVFDPSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 760.96, ALogP 7.64, HBA 9, HBD 4, PSA 174.48, QED 0.03
Compound (SMILES): CC(C)n1nc(C(=O)NC2CCN(CC(C)(C)C(=O)O)CC2)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIKey: DNAJUDQPFHZMBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 386.5, ALogP 2.92, HBA 5, HBD 2, PSA 87.46, QED 0.8
Compound (SMILES): O=C(CNC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1)Nc1ccc(F)cc1
InChIKey: UNFAVPDGBHTPOD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 419.48, ALogP 1.98, HBA 4, HBD 2, PSA 95.58, QED 0.75
Compound (SMILES): C#CCOc1noc2c1CNCCC2C
InChIKey: YUAXCMATZNBPLK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat M1 muscarinic receptor
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 206.25, ALogP 1.28, HBA 4, HBD 1, PSA 47.29, QED 0.74
Compound (SMILES): CCCCOc1cc2c(c3c(=O)oc4ccccc4c13)C(=O)C=CC2=O
InChIKey: RLGWROLOWFOSKM-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A (unknown origin)
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 348.35, ALogP 4.06, HBA 5, HBD 0, PSA 73.58, QED 0.4
Compound (SMILES): O=C1NC2([C@@H](O)[C@@H]3C=CCCC3)C(=O)O[C@H]2[C@H]1CCCl
InChIKey: OLSLVDNVMYYZGX-CAMXFFFOSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of beta 1 proteasome (unknown origin)
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 299.75, ALogP 0.74, HBA 4, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): CC(C)n1nc(-c2nnc(C3CCN(C4CC4)CC3)o2)c2ccccc21.O=C(O)C(=O)O
InChIKey: JBYPBTGYEJITPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.45, ALogP 4.01, HBA 6, HBD 0, PSA 59.98, QED 0.71
Compound (SMILES): Clc1cnc2n1CCCc1nnc(C3CCN(c4ccccn4)CC3)n1-2
InChIKey: XFJDTWSWPPZLAN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity against human V1A receptor expressed in human 1321N1 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 369.86, ALogP 2.84, HBA 7, HBD 0, PSA 64.66, QED 0.69
Compound (SMILES): N#Cc1nn(-c2cc(Cl)c(-n3ccc4cc(O)ccc43)c(Cl)c2)c(=O)[nH]c1=O
InChIKey: MWUSIENPSIPZAF-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at human THRalpha transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 414.21, ALogP 2.75, HBA 7, HBD 2, PSA 116.7, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2cccs2)cc1
InChIKey: DNMZXZXNIJFAKD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 232.16 nM (pChEMBL 6.630000114440918)
Descriptors: MW 383.5, ALogP 3.75, HBA 5, HBD 1, PSA 75.76, QED 0.75
Compound (SMILES): CNC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C)c1ccc(-c2scnc2C)cc1
InChIKey: PTPPMFQIIPBSRV-MDAIXWLXSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) incubated for 60 mins by FP based binding assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 587.72, ALogP 2.41, HBA 7, HBD 4, PSA 140.73, QED 0.36
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cc(O)nc2ccc(O)cc12
InChIKey: UPNMNMRUJRVZCT-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: Inhibition of human germ cell alkaline phosphatase
Measurement: IC50 < 75 nM (pChEMBL 7.125)
Descriptors: MW 337.36, ALogP 3.51, HBA 6, HBD 3, PSA 95.34, QED 0.52
Compound (SMILES): COc1cc(C(=O)NCCOCCOCCNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: XPLRKWLNIPFVLL-PBKDXACESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) using FITC-Ahx-GQVGRQLAIIGDDINR-CONH2 as substrate incubated for 4 hrs by fluorescence polarization competition assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 1499.96
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5ncn(Cc6ccncc6)c5c4)[nH]n3)cc2)CC1
InChIKey: KQHVOBIQEWFHLE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3-ITD mutant preincubated with enzyme for 20 mins followed by [gamma-33P]ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 16.05 nM (pChEMBL 7.789999961853027)
Descriptors: MW 506.61, ALogP 4.63, HBA 7, HBD 3, PSA 103.76, QED 0.3
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(C(C)C)c(-c4c(C)ccc5[nH]ncc45)c3C)C2)C1
InChIKey: YRLUHGPJSFPQKU-UHFFFAOYSA-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 ERK phosphorylation incubated for 6 hrs by MSD assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 403.53, ALogP 4.52, HBA 4, HBD 1, PSA 66.81, QED 0.65
Compound (SMILES): Cc1ccc(-c2ccc3c(C)n[nH]c3c2)c2c1[C@@H](N(C)C(=O)c1ncccc1C(F)F)CCC2
InChIKey: ZGVMLURVURNUQI-QHCPKHFHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to his-tagged wild type c-MET (1050 to 1346 residues) (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 460.53, ALogP 6.33, HBA 3, HBD 1, PSA 61.88, QED 0.39
Compound (SMILES): Cc1nc2cc(-c3cc(CS(C)(=O)=O)ccc3Oc3ccc(F)cc3F)ccc2[nH]c1=O
InChIKey: VDRFRGVYIKDUBT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 752.9 nM (pChEMBL 6.119999885559082)
Descriptors: MW 456.47, ALogP 4.51, HBA 5, HBD 1, PSA 89.12, QED 0.48
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)cc1CN(C)[C@@H]1CCSC1
InChIKey: CDDSADAPSRSSJF-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2R (unknown origin) assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.47, ALogP 2.99, HBA 6, HBD 0, PSA 47.36, QED 0.75
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1ccc(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)s1)c1ccccc1
InChIKey: NRKOGCWOLJIPJU-SFHVURJKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 480.57, ALogP 3.67, HBA 8, HBD 3, PSA 127.17, QED 0.36
Compound (SMILES): Cc1noc(-c2ccccc2)c1C#CCCCCCNC(=O)C(C)S
InChIKey: HAKJNBQITNLGKA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full length recombinant HDAC1 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 356.49, ALogP 4, HBA 4, HBD 2, PSA 55.13, QED 0.45
Compound (SMILES): COc1cccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C(C)C)c1O
InChIKey: PQQPHTALYJRLQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone as substrate incubated for 30 mins in presence of gamma[33P]ATP by digital imaging analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.54, ALogP 3.42, HBA 9, HBD 4, PSA 123.14, QED 0.45
Compound (SMILES): CCCN(CCc1ccc(CCN(CCC)[C@H]2CCc3c(O)cccc3C2)cc1)[C@@H]1CCc2cc(O)c(O)cc2C1
InChIKey: FWACCHRUKMDWQL-ZWXJPIIXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiroperidol from rat D2L receptor expressed in HEK293 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 8.34 nM (pChEMBL 8.079999923706055)
Descriptors: MW 556.79, ALogP 6.43, HBA 5, HBD 3, PSA 67.17, QED 0.22
Compound (SMILES): Cc1ccc(Cn2c(=O)c3cncn3c3ccccc32)cn1
InChIKey: KWMIARBOGLCEEA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 290.33, ALogP 2.4, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): COC1=C(OC)C(=O)C(Nc2ccc(Cl)cc2)=CC1=O
InChIKey: NVBHBVHFYPGANN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 293.71, ALogP 2.29, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): CN1CCC(n2cc(Nc3nc(OC4(C)CC4)c4nc(-c5cncnc5)ccc4n3)cn2)CC1
InChIKey: QQIQOMIKWUAMAA-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 457.54, ALogP 3.62, HBA 10, HBD 1, PSA 106.77, QED 0.46
Compound (SMILES): CNc1cc(CNCCCNC2CCCCC2)cc(CNCCCNC2CCCCC2)c1
InChIKey: KIVIBJLRCRUXBC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells incubated for 40 mins by competitive binding assay method
Measurement: IC50 = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 443.72, ALogP 4.53, HBA 5, HBD 5, PSA 60.15, QED 0.26
Compound (SMILES): CC(C)CCCCCC(=O)Nc1ccc(O)cn1
InChIKey: SGRNXNAJGRDAAB-UHFFFAOYSA-N
Target: Sphingolipid delta(4)-desaturase DES1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15121
Assay: Inhibition of DES1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 250.34, ALogP 3.33, HBA 3, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CC[C@@H](O)C1
InChIKey: JJLGCVOZDVOPEF-XMMPIXPASA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 572.71, ALogP 3.78, HBA 9, HBD 2, PSA 126.81, QED 0.25
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CCN1CCNCC1
InChIKey: NKNPLCDXZAQWDT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 311.45, ALogP 3.19, HBA 4, HBD 1, PSA 18.51, QED 0.94
Compound (SMILES): Cl.Oc1c(Cl)cc(Cl)c2ccc(/C=C/C3=CCN(Cc4ccc(Br)cc4)CC3)nc12
InChIKey: CMSSJLSQEIITNN-ZIKNSQGESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 490.23, ALogP 6.86, HBA 3, HBD 1, PSA 36.36, QED 0.43
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)cc1OC
InChIKey: WHZGOTSLLRYULZ-SOFGYWHQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 336.35, ALogP 2.58, HBA 7, HBD 0, PSA 79.13, QED 0.51
Compound (SMILES): CCc1nc2c(N)nc3ccccc3c2s1
InChIKey: ZDENTSZZTCBRAM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 229.31, ALogP 2.99, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): COCCOCCN(C(=O)c1nnc(Sc2c(Cl)cncc2Cl)s1)c1ccc2c(c1)S(=O)(=O)CC2
InChIKey: VNQUGOLFVSVXNR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 575.52, ALogP 4.03, HBA 10, HBD 0, PSA 111.58, QED 0.33
Compound (SMILES): CC1(N2CCC(c3cc4cc(NC(=O)c5cnn(C6CC6)c5Cl)ncc4cc3Cl)CC2)COCC1O
InChIKey: CCIYBLLXGUWHFX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged truncated human LRRK2 G2019S mutant using fluorescein labeled LRRKtide peptide as substrate by Lantha screen assay
Measurement: IC50 = 0.08128 nM (pChEMBL 10.09000015258789)
Descriptors: MW 530.46, ALogP 4.65, HBA 7, HBD 2, PSA 92.51, QED 0.5
Compound (SMILES): O=C(Nc1cnccc1N1CCOCC1)c1ccnn2cc(-c3ccc(C(F)(F)F)cc3)nc12
InChIKey: PICRXLQEOXMWHZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 468.44, ALogP 3.9, HBA 7, HBD 1, PSA 84.65, QED 0.49
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)c(C)c1
InChIKey: UMGBBKHUGWPTDA-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of full length human FTO (1 to 505 residues) expressed in Escherichia coli BL21 (DE3) Rosetta cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 348.38, ALogP 1.82, HBA 5, HBD 2, PSA 113.43, QED 0.87
Compound (SMILES): CC(=O)N1CCN2c3cc4c(N[C@H](C)c5cc(N)cc(C(F)(F)F)c5)nc(C)nc4cc3OC[C@@H]2C1
InChIKey: HLRZUCSGYSFJQJ-YJYMSZOUSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human recombinant SOS1 (residue 564-1049)/KRAS G12C mutant protein-protein interaction at incubated for 25 degC for 60 mins by homogeneous time-resolved fluorescence (HTRF) method
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 500.53, ALogP 4.14, HBA 7, HBD 2, PSA 96.61, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N2[C@H](C(=O)NO)C[C@@H]3CCN(C(=O)CCc4ccccc4)C[C@@H]32)cc1
InChIKey: ODKPYAOVENFRFV-NYVOZVTQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 487.58, ALogP 1.81, HBA 6, HBD 2, PSA 116.25, QED 0.45
Compound (SMILES): CC(C)Oc1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: BXQCCJUQGHRPJT-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 340.38, ALogP 2.86, HBA 5, HBD 2, PSA 93.21, QED 0.84
Compound (SMILES): CCCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCC2CCN(C)CC2)cc1F
InChIKey: XXWXCDRCYHBRSZ-QHCPKHFHSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 515.67, ALogP 3.88, HBA 8, HBD 3, PSA 113.6, QED 0.34
Compound (SMILES): CN1C(=S)N(C2CCCCC2)C(=O)/C1=C\c1ccc(N(C)CCCO)cc1
InChIKey: QFMYUTWVLMHLAH-XDJHFCHBSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 387.55, ALogP 3.24, HBA 4, HBD 1, PSA 47.02, QED 0.6
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cc3cccc([N+](=O)[O-])c3)CC2CN(C)C)c1
InChIKey: USGDSNXARSJEOU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 85.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 427.5, ALogP 2.44, HBA 6, HBD 1, PSA 96.15, QED 0.54
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3cccc(N(C)C)c3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: NKRFOICHBBXLLP-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant Wee1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 445.53, ALogP 3.2, HBA 9, HBD 2, PSA 101.1, QED 0.42
Compound (SMILES): Fc1ccccc1-c1csc(-c2csc(Nc3cc(Cl)cc(Cl)c3)n2)n1
InChIKey: XODLULCLYUBWDK-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 6.062 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.34, ALogP 7.12, HBA 5, HBD 1, PSA 37.81, QED 0.38
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccc4c(c3)B(O)OC4)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: FHSQKPCVTHNWQA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human wild type ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus-infected Sf21 cells using LANCE Ultra ULight-PolyGT substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 507.83
Compound (SMILES): CCCN(C(CSC)C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: SEQVAMXVLPWEFB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 362.47, ALogP 1.33, HBA 6, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): CC(=O)Nc1cc(-c2sc(C3CCN(C4CC4)CC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)ccn1
InChIKey: WXOCHOSJBRDQIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) incubated for 120 mins in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 627.71, ALogP 6.39, HBA 7, HBD 2, PSA 104.29, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCc3ccc(O)cc3)c2)cc1
InChIKey: KJKLFWKAFKLZDK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using H3K4me2 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 3.47, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: OHCCHLPBPPBDAO-ZXVJYWQYSA-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 incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 550.72, ALogP 4.71, HBA 6, HBD 2, PSA 66.07, QED 0.52
Compound (SMILES): C[C@@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](Cn2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JEDANUNJCYBTAT-MWRVJPDDSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Binding affinity to ADK (unknown origin) assessed as inhibition constant
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 431.43, ALogP -3.38, HBA 13, HBD 5, PSA 217.8, QED 0.29
Compound (SMILES): Fc1ccc([C@@H]2NCCO[C@]23CC[C@H](c2ccccc2C(F)(F)F)CO3)cc1
InChIKey: SJKYOVFCBLAVEU-YSSFQJQWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled SP from human NK-1 receptor expressed in CHO cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 395.4, ALogP 4.8, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): COc1ccc(Cl)cc1CCNc1nc(N)nc(COc2cc(C)cc(N3CCCC3=O)c2)n1
InChIKey: SMNZEBRWIKHRSP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 482.97, ALogP 3.78, HBA 8, HBD 2, PSA 115.49, QED 0.47
Compound (SMILES): Cc1nc(N2CCCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: OQXILFAPNLXMTN-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at beta-galactosidase fused human GPR55 expressed in CHO cells assessed as inhibition of LPI-induced receptor activation by measuring beta-arrestin 2 recruitment incubated for 90 mins by PathHunter chemiluminescence based assay
Measurement: IC50 = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 396.52, ALogP 3.82, HBA 6, HBD 0, PSA 62.47, QED 0.66
Compound (SMILES): COc1ccc(-c2sc3n(c(NC(C)(C)C)c4[n+]3[C@H]3CC(=O)C=C[C@H]3OC4)c2-c2ccc(OC)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: PVDBWERONBFVRQ-LMIIKYDLSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 530.67, ALogP 5.82, HBA 7, HBD 1, PSA 65.08, QED 0.33
Compound (SMILES): CC(=O)/N=C(\N)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: WUJUBQRFSGIPEJ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 402.29, ALogP 3.8, HBA 3, HBD 2, PSA 85.3, QED 0.51
Compound (SMILES): COc1cc(CNC(=O)c2c(NC(=O)c3cccnc3)sc3c2CCC3)ccc1O
InChIKey: JHOZJHIYUZQILN-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 93600 nM (pChEMBL 4.03000020980835)
Descriptors: MW 423.49, ALogP 3.53, HBA 6, HBD 3, PSA 100.55, QED 0.56
Compound (SMILES): CNc1cc(Oc2cccc(NC(=O)COC)c2)ncn1
InChIKey: FCNMORNDKMSXPI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full-length MEK7 using JNK1 as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 288.31, ALogP 1.9, HBA 6, HBD 2, PSA 85.37, QED 0.84
Compound (SMILES): Cn1cc(Cn2c(=O)c3cncn3c3ccccc32)cn1
InChIKey: XBJMMUWKPCJOBK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 279.3, ALogP 1.43, HBA 6, HBD 0, PSA 57.12, QED 0.56
Compound (SMILES): COc1cc(OC(C)=O)c(-c2c(OC(C)=O)cc(OC)c3c2C=C[C@](C)(CCC2=C(C)CCCC2(C)C)O3)c2c1O[C@](C)(CCC1=C(C)CCCC1(C)C)C=C2
InChIKey: ZABFGDYTNLMKSZ-WPVYDPPMSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of C-terminal his tagged human PD-1/human Fc tagged PDL-1 interaction expressed in HEK293 cells incubated for 2 hrs AlphaScreen assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 767.02, ALogP 12.16, HBA 8, HBD 0, PSA 89.52, QED 0.13
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C(=O)C=C4C(=O)CCC[C@@]43CO)[C@@H]1CCC2=O
InChIKey: WHNMGMYNIOWGMZ-LBRNMREWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 47973.34 nM (pChEMBL 4.320000171661377)
Descriptors: MW 316.4, ALogP 2.24, HBA 4, HBD 1, PSA 71.44, QED 0.81
Compound (SMILES): CC(CC(=O)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1)c1ccccc1
InChIKey: BXIGMHDBRKSFSG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 394.48, ALogP 2.04, HBA 6, HBD 1, PSA 79.84, QED 0.72
Compound (SMILES): CCCCCCCCCCNc1cc(Cl)c(S(N)(=O)=O)cc1C(=O)O
InChIKey: UKHXYMALUUUJDJ-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Binding affinity to mitoNEET (unknown origin) by fluorescence based assay
Measurement: EC50 = 45320 nM (pChEMBL 4.340000152587891)
Descriptors: MW 390.93, ALogP 4.24, HBA 4, HBD 3, PSA 109.49, QED 0.46
Compound (SMILES): O=c1[nH]cc(-c2ccccc2F)c2nccn12
InChIKey: IRWDAQCCSODITK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculovirus infected Sf9 cells using histone H1 as substrate in presence of gamma32P-ATP by scintillation counter analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 229.21, ALogP 1.83, HBA 3, HBD 1, PSA 50.16, QED 0.69
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(N(S(=O)(=O)c3ccc(C(F)(F)F)cc3)S(=O)(=O)c3ccc(C(F)(F)F)cc3)ccc21
InChIKey: WLKHJWUCIKWHIF-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 658.6, ALogP 6.49, HBA 6, HBD 0, PSA 104.97, QED 0.22
Compound (SMILES): COc1ccc([C@@H]2[C@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5CC[C@]4(C)C3=NN2C(C)=O)cc1
InChIKey: QVNGLKZEJHDJBM-YBYLUTCOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 2648.5 nM (pChEMBL 5.579999923706055)
Descriptors: MW 458.6, ALogP 5.49, HBA 4, HBD 0, PSA 58.97, QED 0.59
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(N4CC(F)C4)ccc3c2)CC1
InChIKey: LDADYUHMTCETQE-JCNLHEQBSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 386.47, ALogP 2.85, HBA 5, HBD 2, PSA 78.35, QED 0.84
Compound (SMILES): CCC1=C(C(=O)Nc2ccc3[nH]ncc3c2)Cn2nnnc2N1C
InChIKey: RMCQPZBCYZWBTA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 324.35, ALogP 1.3, HBA 7, HBD 2, PSA 104.62, QED 0.75
Compound (SMILES): NCc1cn([C@@H]2[C@@H](O[C@H]3C[C@H](C(=O)NCc4ccc(CO)cc4)[C@@H](C(=O)NCc4ccc(CO)cc4)C[C@@H]3OCCCl)O[C@H](CO)[C@@H](O)[C@@H]2O)nn1
InChIKey: BYGZQFCUFRSCML-RWSQSUCKSA-N
Target: C-type lectin domain family 4 member M (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X3
Assay: Inhibition of DC-SIGN (unknown origin) by SPR competition binding assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 747.25, ALogP -0.63, HBA 14, HBD 8, PSA 243.77, QED 0.09
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccc(C(C)=O)cc4)cc3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: MYVRQMBLBPUXNI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.61, ALogP 6.1, HBA 8, HBD 1, PSA 85.81, QED 0.27
Compound (SMILES): C[C@@H]1CC(=O)NN=C1c1ccc(Cl)c(Cl)c1
InChIKey: UVBGHYDBVXZIJJ-ZCFIWIBFSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human N-terminal His-GST-tagged recombinant PDE3A (669-end residues) using fluorescent labelled cAMP as substrate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 257.12, ALogP 2.85, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): O=C(Nc1nnn[nH]1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: OGLPTKDFYXRGBE-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 316.32, ALogP 2.67, HBA 5, HBD 2, PSA 96.45, QED 0.61
Compound (SMILES): NC(=O)Cc1cn(S(=O)(=O)c2ccccc2C(=O)O)c2ccccc12
InChIKey: YJPLCFZUFXBQMT-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.38, ALogP 1.6, HBA 5, HBD 2, PSA 119.46, QED 0.72
Compound (SMILES): O=C(CCCCCCN1C(=O)C2(OCCO2)c2cccc(Cl)c21)NO
InChIKey: NNTKIJOKLURAEO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 368.82, ALogP 2.34, HBA 5, HBD 2, PSA 88.1, QED 0.44
Compound (SMILES): N#Cc1c2c(c3cccn3c1NCc1ccco1)CN(Cc1ccccc1)CC2
InChIKey: UNQGINDEMSQFID-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to his tagged EED (1 to 441 residues) (unknown origin) incubated for 20 mins in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by alphascreen competitive binding assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 382.47, ALogP 4.57, HBA 5, HBD 1, PSA 56.61, QED 0.55
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCC(C)c3cccc(Cl)c3)n2)cc(N2CCCC2=O)c1
InChIKey: GYGMJQHVRJYATM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 466.97, ALogP 4.34, HBA 7, HBD 2, PSA 106.26, QED 0.51
Compound (SMILES): CCC/C=C1/C(=O)O[C@@H](C)[C@@H]1O
InChIKey: WQLMRKLWOQAVAU-MMIQFEHNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPAR-gamma in human BMMSC cells assessed as induction of adiponectin production in presence of IDX adipogenic induction medium and measured on day 5 by ELISA
Measurement: EC50 = 19030 nM (pChEMBL 4.71999979019165)
Descriptors: MW 170.21, ALogP 1.02, HBA 3, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N(CC)CC)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: MOYLYHFMSWXNDH-BZRRHBBESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 587.8, ALogP 7.71, HBA 5, HBD 0, PSA 72.91, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)CN(CC(=O)N[C@@H](CCCNC(=N)N)CN(CC(=O)N[C@@H](CCCNC(=N)N)CN(CC(=O)NC(CC(C)C)CN(CC(=O)N[C@H](CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CCCNC(=N)N)CN(CC(=O)N[C@@H](C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(N)=O)SCc1ccccc1)S(=O)(=O)CC(C)C)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(=O)(=O)CCN)S(=O)(=O)CC(C)C)C(C)O)S(=O)(=O)CCN)S(C)(=O)=O)S(C)(=O)=O)S(=O)(=O)CCN
InChIKey: HDQASORIENYXFW-WWZPNFBUSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to human beta catenin assessed as dissociation constant
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 2750.65
Compound (SMILES): Cc1nc2c(c(-c3cc(C(N)=O)c(O)c4c3OCO4)cn2CC(=O)Nc2cc(N3CCN(C)C[C@@H]3C)nc(F)c2Cl)c(=O)n1C
InChIKey: CLOAUGDVBXEEFK-ZDUSSCGKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 641.06, ALogP 2.21, HBA 12, HBD 3, PSA 170.07, QED 0.27
Compound (SMILES): CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OC(C)(C)C(=O)OC)c1
InChIKey: JTZSUGHBUJWMQW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 618.78, ALogP 4.45, HBA 10, HBD 1, PSA 125.04, QED 0.18
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3cccc(F)c3)nc2-c2ccc3c(cnn3C)c2)n1
InChIKey: QYMHHIWJCCQYPU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Hs-578T cells assessed as effect of TGF-beta-induced Smad3/4 phosphorylation
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 412.47, ALogP 5.09, HBA 5, HBD 2, PSA 71.42, QED 0.42
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1F
InChIKey: HNRVXDRTTLRYTG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.47, ALogP 0.89, HBA 5, HBD 2, PSA 107.02, QED 0.72
Compound (SMILES): CNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3ccc(O)cc3)n2)c1
InChIKey: MWZVFZHTXBYVNL-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 447.58, ALogP 3.72, HBA 7, HBD 4, PSA 91.33, QED 0.37
Compound (SMILES): CCCC#Cc1cc2ccccc2nc1N
InChIKey: CQWGJHOARKFCHO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 (27 to 287 residues) in HEK-Blue hTLR8 cells assessed as induction of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 12960 nM (pChEMBL 4.889999866485596)
Descriptors: MW 210.28, ALogP 2.97, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): COC(=O)c1cc(O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O
InChIKey: PDCPTKOUJPZCLQ-ULGTYECXSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of Amyloid beta (1 to 42) (unknown origin) aggregation incubated for 24 hrs by ThioflavinT-dye based fluorescence analysis
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 594.52, ALogP 0.03, HBA 14, HBD 6, PSA 235.81, QED 0.15
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(-c4cn(CCCCCn5cc(CCCCCN6CCC(OC(=O)Nc7ccc(F)cc7-c7ccc(F)c(Cl)c7)CC6)nn5)nn4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIKey: OYXCACHCXKHEOC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1025.6
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCc1ccc(OCCC(C)C)cc1)OC(=O)CCCCCCCCCCC
InChIKey: PNAAVMVBTLMJMB-XRSDMRJBSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 749.16, ALogP 10.13, HBA 8, HBD 2, PSA 116.95, QED 0.05
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COC(=O)c3ccc4c(c3)C(=O)N(c3cccc5ccccc35)C4=O)nn2)cc1
InChIKey: MWWVNAOGVSRMHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 32.11 nM (pChEMBL 7.489999771118164)
Descriptors: MW 553.56, ALogP 3.23, HBA 9, HBD 1, PSA 154.55, QED 0.25
Compound (SMILES): N[C@@H]1C[C@H]1c1cccc(C(=O)NCc2ccccc2)c1
InChIKey: UVFXVMZHVWWRGY-JKSUJKDBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 266.34, ALogP 2.43, HBA 2, HBD 2, PSA 55.12, QED 0.89
Compound (SMILES): COc1ccc2c(c1)c1c(n2CC(O)CN2c3ccccc3Sc3ccccc32)CCN(C)C1
InChIKey: OAUGZOJLSYFOGA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 471.63, ALogP 5.3, HBA 6, HBD 1, PSA 40.87, QED 0.43
Compound (SMILES): N[C@H](Cc1c[nH]cn1)C(=O)NCc1ccc(F)cc1
InChIKey: GAQZQIFBTJYVDM-GFCCVEGCSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 262.29, ALogP 0.74, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): COc1ccc(/C(=N\O)N2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: MMEGVAXNSOBAQE-CZIZESTLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 390.46, ALogP 1.3, HBA 6, HBD 2, PSA 108.46, QED 0.35