lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCc3cccc(C(F)(F)F)c3)cn21
InChIKey: IXNROPIQWKMFCI-RFQIPJPRSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of Heparanase-1 (unknown origin) by HTRF method
Measurement: IC50 = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.33, ALogP 1.08, HBA 6, HBD 4, PSA 115.81, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)Nc2sc3c(c2C#N)CCCC3)c(OC)c1
InChIKey: KBIVDWIPYXDCTJ-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using starch as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 371.46, ALogP 3.84, HBA 5, HBD 2, PSA 83.38, QED 0.84
Compound (SMILES): CC(C)(O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: XMPWPNCPKNIUQB-BYPYZUCNSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 autophosphorylation
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 191.18, ALogP -1.68, HBA 4, HBD 4, PSA 106.86, QED 0.42
Compound (SMILES): Cc1ccc(-c2cncc(NC(=O)c3ccnc(NC(=O)C4CC4)c3)c2)cn1
InChIKey: SMVQRETZRLOUFQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 373.42, ALogP 3.45, HBA 5, HBD 2, PSA 96.87, QED 0.71
Compound (SMILES): C/C(=N\NC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: FRFCJIAKYHYRNY-WYMPLXKRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 558.61, ALogP -0.09, HBA 12, HBD 3, PSA 223.2, QED 0.2
Compound (SMILES): COc1ccc(NC(=O)N[C@@H]2CCCN(c3ccc(-c4ccccc4C(N)=O)cc3)C2=O)cc1Cl
InChIKey: SJYNWIVHSSCSHL-JOCHJYFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: cAMP Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays. A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 flurorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm.
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 492.96, ALogP 4.43, HBA 4, HBD 3, PSA 113.76, QED 0.47
Compound (SMILES): C1=C(CN2CCOCC2)COc2c1cccc2OCC1COCCN1
InChIKey: BRXSNZMQWIVWOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity to rat 5-HT1B
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 346.43, ALogP 1.16, HBA 6, HBD 1, PSA 52.19, QED 0.86
Compound (SMILES): NC1=NC(=O)C2N=CN([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6cnc7c(N)nc(N)nc76)O[C@@H]5COP(=O)(O)O[C@H]4[C@H]3O)C2N1
InChIKey: PWEYYADSJWXHBV-JJHYSSHZSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING assessed as dissociation constant
Measurement: Kd = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 691.45, ALogP -4.16, HBA 21, HBD 8, PSA 349.16, QED 0.14
Compound (SMILES): CCC(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: QQQXEAXOSRMVMF-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 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 561.68, ALogP 9.02, HBA 7, HBD 0, PSA 83.95, QED 0.21
Compound (SMILES): CC(C)(O)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: GVFOCRVPACSJDC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 297.35, ALogP 2.78, HBA 3, HBD 2, PSA 60.77, QED 0.9
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C2/C(=O)N(Cc3ccc(F)cc3)c3ccccc32)SC1=S
InChIKey: MVYLJOUQPCCUQZ-ZCXUNETKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 442.49, ALogP 3.42, HBA 5, HBD 1, PSA 77.92, QED 0.56
Compound (SMILES): CCc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2C)n1
InChIKey: BYNZSRRNMOCSHJ-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 534.49, ALogP 3.53, HBA 9, HBD 0, PSA 92.93, QED 0.46
Compound (SMILES): CCc1c(-c2cccc(CC#N)c2)cnc(N)c1-c1ccc(O)cc1
InChIKey: ALZRDYFIHLSJES-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 329.4, ALogP 4.33, HBA 4, HBD 2, PSA 82.93, QED 0.75
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC1=O
InChIKey: LFMRAUJMTICKFQ-DDESEPRVSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin using Pyr-Arg-Thr-Lys-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 40 mins by microplate reader method
Measurement: IC50 = 3.07 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1601.03
Compound (SMILES): Clc1ccc2c(NCCCCCCCCNCc3cc4ccccc4o3)ccnc2c1
InChIKey: MKYVTOIPJFGULS-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR-mediated quorum sensing system in Pseudomonas aeruginosa PAO1 assessed as reduction in pyocyanin production
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436, ALogP 7.18, HBA 4, HBD 2, PSA 50.09, QED 0.23
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccc(Cl)cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccc(Cl)cc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccc(Cl)cc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccc(Cl)cc1
InChIKey: IGQIRORIJHFEDC-FKGARJMKSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1046.88
Compound (SMILES): Nc1ncc(-c2cc(N3CC4CC3C4)nc(N3C[C@@H]4C[C@H]3CO4)n2)nc1OC(F)F
InChIKey: CQPIBQJUQSJKOA-QQFIATSDSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of recombinant N-terminal GST-tagged human DLK (9 to 111 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 417.42, ALogP 1.69, HBA 9, HBD 1, PSA 102.52, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)CC(CC1CCN(CCCNc3c4c(nc5cc(Cl)ccc35)CC3C=C(C)CC4C3)CC1)C2.Cl.Cl
InChIKey: PWGQVGWIWXJABE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 600.25, ALogP 8.22, HBA 5, HBD 1, PSA 46.62, QED 0.2
Compound (SMILES): O=C(CNc1cc(Cl)cc(Cl)c1)N1CCCCC(Nc2ncnc3[nH]ccc23)C1
InChIKey: XUXRPXXJUUHIIR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of unphosphorylated BTK (unknown origin) in the presence of ATP by FRET assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 433.34, ALogP 4.17, HBA 5, HBD 3, PSA 85.94, QED 0.56
Compound (SMILES): COc1ccc(CC2C=Cc3cc(C(=O)NO)ccc32)cc1
InChIKey: JBAGCBGOEDUECC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 295.34, ALogP 3.17, HBA 3, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): CN1CCC(N(C)C(=O)Cn2c(C3CC3)cc3cc(C(N)=O)cnc32)CC1
InChIKey: ZRYBTEHWDKITLC-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 369.47, ALogP 1.57, HBA 5, HBD 1, PSA 84.46, QED 0.87
Compound (SMILES): O=C(Nc1cnccc1OCC(F)(F)F)c1ccnc(NC(=O)C2CC2)c1
InChIKey: XAPPKVUCFSPXNL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) assessed as decrease in tau phosphorylation by high content cell based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 380.33, ALogP 3.02, HBA 5, HBD 2, PSA 93.21, QED 0.8
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@H](O)COC[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: CTYFJJGDZUXTIC-SVBPBHIXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 41070 nM (pChEMBL 4.389999866485596)
Descriptors: MW 602.68, ALogP 3.67, HBA 7, HBD 2, PSA 105.9, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(O)cc3)CC2c2ccccc2)cc1
InChIKey: GUGQSTFSRGHZBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 316.7 nM (pChEMBL 6.5)
Descriptors: MW 393.47, ALogP 3.4, HBA 5, HBD 2, PSA 95.99, QED 0.71
Compound (SMILES): c1cc(-c2csc(-c3csc(Nc4ccc(N5CCOCC5)cc4)n3)n2)ccn1
InChIKey: UUJOQYNBTODNMS-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 = 152.7 nM (pChEMBL 6.820000171661377)
Descriptors: MW 421.55, ALogP 4.91, HBA 8, HBD 1, PSA 63.17, QED 0.49
Compound (SMILES): CCOc1ccc([N+](=O)[O-])c(N/N=C/c2ccc(C(F)(F)F)cc2)n1
InChIKey: HDXAMQQKSHFVQA-DJKKODMXSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 10 mins followed by substrate addition and measured for 20 mins by Fluorescence microplate reader assay
Measurement: IC50 = 13060 nM (pChEMBL 4.880000114440918)
Descriptors: MW 354.29, ALogP 3.85, HBA 6, HBD 1, PSA 89.65, QED 0.48
Compound (SMILES): CC(C)n1nc(N2CCC(O)CC2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: MQRPOQYNAPSLFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human NCI-H292 cells harboring harboring wild type EGFR preincubated for 60 mins followed by EGF stimulation and measured after 8 mins by SULFO-TAG based electrochemiluminescent assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 523.62, ALogP 2.71, HBA 12, HBD 2, PSA 143.95, QED 0.37
Compound (SMILES): CNc1ccc(-n2cc(-c3nc4ccc(OC)cc4s3)nn2)cn1
InChIKey: RGNXUJKSVJHHFC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [11C]PBB3 in human brain tau incubated for 30 mins by radioligand binding assay
Measurement: Ki = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 338.4, ALogP 2.99, HBA 8, HBD 1, PSA 77.75, QED 0.62
Compound (SMILES): COS(=O)(=O)c1cc(NC(=O)Oc2ccccc2)ccc1/C=C/c1ccc(NC(=O)Oc2ccccc2)cc1S(=O)(=O)OC
InChIKey: APVFGQBHGWFIFM-BUHFOSPRSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin) using labeled 100-ss DNA as substrate assessed as reduction in DNA D-loop formation by [gamma-32P]ATP based scintillation counter method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 638.68, ALogP 5.75, HBA 10, HBD 2, PSA 163.4, QED 0.16
Compound (SMILES): O=C(c1cccc(-c2n[nH]c3ncc(Cc4cc(F)ccc4F)cc23)c1)N1CCC[C@H](O)C1
InChIKey: JRLOPMVTMMPZMV-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.47, ALogP 4.09, HBA 4, HBD 2, PSA 82.11, QED 0.49
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccc(F)cc2)n1)c1ccc(OC)cc1
InChIKey: VHDAGDKNSWXCDD-UHFFFAOYSA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 587.59, ALogP 7.53, HBA 7, HBD 1, PSA 91.68, QED 0.16
Compound (SMILES): CNc1ccc2c(n1)C(c1ccc(Cl)cc1)=NCc1onc(C)c1-2
InChIKey: CSYQGROIJVRZOS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 in human MV4-11 cells assessed as reduction of MYC RNA expression after 4 hrs by PCR analysis
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 338.8, ALogP 4.09, HBA 5, HBD 1, PSA 63.31, QED 0.76
Compound (SMILES): COc1ccc(F)c(N2CC[C@H](Oc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)C[C@@H]2C)c1
InChIKey: BLQZLCFVXHZUNG-TYYYZTEESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 510.53, ALogP 5.5, HBA 5, HBD 1, PSA 62.24, QED 0.5
Compound (SMILES): C=CC(=O)C1CCN(CCc2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1
InChIKey: WNKDQRDTZMQKLQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 378.44, ALogP 1.51, HBA 7, HBD 1, PSA 96.77, QED 0.65
Compound (SMILES): Fc1cc(-c2nnn[nH]2)ccc1OCC(c1c2c(nn1-c1ccc(Cl)cc1)CCCCC2)C1CCCCC1
InChIKey: OXFHRXONCCIGSO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin)
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 535.07, ALogP 6.86, HBA 6, HBD 1, PSA 81.51, QED 0.26
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4cc(OC)c(C)c(OC)c4)nn32)CC1
InChIKey: ZFDGMDVYMNWICG-KRWDZBQOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in pooled human liver microsomes using S-mephenytoin as substrate assessed as reduction in OH-S-mephenytoin metabolite formation by LC-MS/MS analysis
Measurement: IC50 = 61500 nM (pChEMBL 4.210000038146973)
Descriptors: MW 453.54, ALogP 2.76, HBA 7, HBD 2, PSA 111.71, QED 0.65
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: NFAGDWHZWQEHDQ-MYTZRPOQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 888.13, ALogP -0.91, HBA 11, HBD 12, PSA 332.7, QED 0.03
Compound (SMILES): CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(C(=O)NCCOCCOCCOCC(=O)N[C@@H](C(=O)N4C[C@@H](O)C[C@@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)c2)n(C)c(=O)n3C)c1
InChIKey: QUQTXFIMYFMULC-RWGFKJRNSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of His-tagged TRIM24 (unknown origin) expressed in Escherichia coli BL21(DE3)pLysS competent cells using biotinylated-H3K23ac peptide as substrate incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 337.7 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1113.33
Compound (SMILES): CN1Cc2c(-c3ccc(CNS(N)(=O)=O)cc3)ccnc2N(C)C1=O.Cl
InChIKey: WKQHZEFYBRYBQO-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 361.43, ALogP 1.04, HBA 4, HBD 2, PSA 108.63, QED 0.85
Compound (SMILES): CC(C)(O)c1ccc(-c2cn3c(F)ccc3c(=O)[nH]2)cc1
InChIKey: VTBFTBOYJMHXBF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 286.31, ALogP 2.66, HBA 3, HBD 2, PSA 57.5, QED 0.76
Compound (SMILES): O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1COCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: CMAJZWVPCYATQW-ROUUACIJSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha2beta1 integrin-mediated cell adhesion to type 1 collagen in human platelets incubated for 30 mins in presence of ADP by microplate reader analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 476.51, ALogP 0.1, HBA 6, HBD 4, PSA 154.14, QED 0.4
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: KLFRIVBDVPSDCT-CZRSVNQGSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP tagged rat apelin receptor expressed in CHO cell membrane incubated for 3 hrs by gamma counter analysis
Measurement: Ki = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 2241.53
Compound (SMILES): COc1ccc(/C=C/C(C[C@H](O)CCc2ccc(OC)c(OC)c2)OC)cc1OC
InChIKey: VAODXGIORNCIPW-JSLNGHMTSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human Hep3B cells assessed as inhibition of IL-6 stimulated STAT3 expression by luciferase reporter assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 416.51, ALogP 4.13, HBA 6, HBD 1, PSA 66.38, QED 0.56
Compound (SMILES): CC(O)(Cc1ccccc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: AKCLLLLZYRLARM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 373.45, ALogP 4, HBA 3, HBD 2, PSA 60.77, QED 0.73
Compound (SMILES): CC(O)(C#CCc1ccccc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: MZPYYALKRAEJPL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 397.47, ALogP 4, HBA 3, HBD 2, PSA 60.77, QED 0.66
Compound (SMILES): O=c1cc(CN(Cc2ccc(OCCCN3CCCCC3)cc2)Cc2cc(=O)c(O)co2)occ1O
InChIKey: SRJJCXYOONYEHG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human H3R expressed in HEK293 cells membrane
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 496.56, ALogP 3.46, HBA 9, HBD 2, PSA 116.59, QED 0.38
Compound (SMILES): Cc1c(/N=N/c2cccc(C(=O)O)c2)c(O)[nH]c(=O)c1C#N
InChIKey: HOSXVZRIEDXKBM-ISLYRVAYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human full-length PHGDH incubated for 10 mins by SPR analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 298.26, ALogP 2.37, HBA 6, HBD 3, PSA 138.9, QED 0.75
Compound (SMILES): COc1cc(OC(C)=O)cc2c1OC(C)(CCC1=C(C)CCCC1(C)C)C=C2
InChIKey: VCENDWPOQZUYQM-UHFFFAOYSA-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 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 384.52, ALogP 6.09, HBA 4, HBD 0, PSA 44.76, QED 0.35
Compound (SMILES): Cn1c2ccccc2c2cc[n+](-c3ccc(Br)cc3)cc21
InChIKey: MFVMDTXSADLNMJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.23, ALogP 4.37, HBA 1, HBD 0, PSA 8.81, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccn(S(=O)(=O)c5ccccc5)c4n3)cc2)CC1
InChIKey: GQTMKFVDSQTADE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 74.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 448.55, ALogP 3.16, HBA 8, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(C)=O)C(=O)NCC(=O)N[C@H](CO)C(=O)COCC(=O)NCCCOCCOCCOCCCN)OC(=O)CCCCCCCCCCCCCCC
InChIKey: OPXUKZBYBHAYNV-JJGWWSOQSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 (unknown origin)
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1450.97
Compound (SMILES): Nc1ncc(-c2cc([C@@H]3CCCO3)nc(N3C[C@@H]4C[C@H]3CO4)n2)nc1OC(F)F
InChIKey: AKKHHVJIISFQCL-BHDSKKPTSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of recombinant N-terminal GST-tagged human DLK (9 to 111 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.39, ALogP 1.95, HBA 9, HBD 1, PSA 108.51, QED 0.8
Compound (SMILES): N=C(N)NCCCCCCCCN1CCCCCCOc2ccccc2CNC(=N)NC1=O
InChIKey: LATHRAXUSVKHPF-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human AMCase using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 459.64, ALogP 3.5, HBA 4, HBD 6, PSA 139.35, QED 0.19
Compound (SMILES): N#Cc1ccc(OCc2cn(Cc3cc(=O)c(O)co3)nn2)cc1
InChIKey: MDLRNCMAWYSDPU-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 324.3, ALogP 1.44, HBA 8, HBD 1, PSA 114.17, QED 0.75
Compound (SMILES): COc1cc(OC)c(C(=O)c2ccc(OC)c(OC(=O)CCC(=O)OC[C@@H]3C=C[C@H](n4cc(C)c(=O)[nH]c4=O)O3)c2)cc1OC
InChIKey: DVDWWQGUAKZRTM-AFMDSPMNSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human SGC-7901 cells incubated for 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 624.6, ALogP 2.49, HBA 13, HBD 1, PSA 170.68, QED 0.13
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cncc(NC[C@@H](O)c4ccccc4)c3)cc12)c1ccccc1
InChIKey: OSTSMXLBOZDZHJ-RUZDIDTESA-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 449.51, ALogP 5.02, HBA 5, HBD 4, PSA 102.93, QED 0.28
Compound (SMILES): N#Cc1cc2c(nc1N1CCC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC1)COC2=O
InChIKey: VLLHQWVIBOBNIY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition and measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 466.93, ALogP 2.06, HBA 9, HBD 1, PSA 129.46, QED 0.68
Compound (SMILES): CC1=Cc2cc3ncnc(Nc4ccc5scnc5c4)c3cc2S1(=O)=O
InChIKey: HZRXYRDDIVSFDT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Binding affinity to RIPK2 (unknown origin) assessed as dissociation constant by kinomescan assay
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 380.45, ALogP 4.13, HBA 7, HBD 1, PSA 84.84, QED 0.56
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCNCC2)cc1OC
InChIKey: IWHUJDNCOIXZID-FQEVSTJZSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at recombinant human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 442.61, ALogP 2.33, HBA 8, HBD 4, PSA 108.56, QED 0.42
Compound (SMILES): N[C@H]1C[C@@H](N2CC3=C(C2)CS(=O)(=O)C3)CO[C@@H]1c1cc(F)ccc1F
InChIKey: ROFOCLOPXHFEIE-XOKHGSTOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using Gly-Pro-7-amido-4-methylcoumarin hydrobromide as substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: Ki = 5.53 nM (pChEMBL 8.260000228881836)
Descriptors: MW 370.42, ALogP 1.16, HBA 5, HBD 1, PSA 72.63, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccco1
InChIKey: CGFDRFIZOVHGDL-GQCTYLIASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Binding affinity to human MAO-B using kynuramine as substrate incubated for 30 mins by absorbance based assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 267.11, ALogP 4.48, HBA 2, HBD 0, PSA 30.21, QED 0.61
Compound (SMILES): CNC1CCC(O)(Cn2cnc3c(N)ncnc32)C(O)C1
InChIKey: RVDGBSBNYFQHKG-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin)
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 292.34, ALogP -0.73, HBA 8, HBD 4, PSA 122.11, QED 0.59
Compound (SMILES): CCOc1ccc2c(c1)C(=O)CC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)O2
InChIKey: HBHUCUUKZXPWJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant
Measurement: Ki = 7841 nM (pChEMBL 5.110000133514404)
Descriptors: MW 461.5, ALogP 2.65, HBA 8, HBD 1, PSA 142.07, QED 0.53
Compound (SMILES): O=C(c1cccc(-c2n[nH]c3ncc(Cc4cc(F)ccc4F)cc23)c1)N1CCC[C@@H](O)C1
InChIKey: JRLOPMVTMMPZMV-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.47, ALogP 4.09, HBA 4, HBD 2, PSA 82.11, QED 0.49
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2nonc2NCCCc2ccccc2)o1
InChIKey: CZAOGQZBUXBQHJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Antagonist activity at histamine H2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 415.56, ALogP 4.11, HBA 8, HBD 2, PSA 79.36, QED 0.4
Compound (SMILES): CN1N=C2[C@H](C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1ccccc1
InChIKey: WXGYYUVUMFLBQP-QJTRJXEFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 4775.29 nM (pChEMBL 5.320000171661377)
Descriptors: MW 404.6, ALogP 5.87, HBA 3, HBD 0, PSA 32.67, QED 0.59
Compound (SMILES): CC(C)(CNc1ccc(C(N)=O)cn1)c1ccccc1
InChIKey: XVNKQYMDQJGTEQ-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 269.35, ALogP 2.57, HBA 3, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): Cc1nnc(/N=C2\NC(=O)/C(=C/c3ccsc3)S2)s1
InChIKey: VQOUOPBHCCXAIH-YWEYNIOJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 308.41, ALogP 2.8, HBA 7, HBD 1, PSA 67.24, QED 0.87
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1-c1ccc([N+](=O)[O-])cc1
InChIKey: FDLAJFJYAROCDQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 393.4, ALogP 4.51, HBA 6, HBD 2, PSA 109.9, QED 0.26
Compound (SMILES): C[C@H](c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1)N(C)C
InChIKey: AFDHTIFDRFSZDA-SANBJVLNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human FXa assessed as inhibition constant
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 472.01, ALogP 3.86, HBA 5, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): N=C(N)c1ccc(C[C@@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)C(=O)NCCc2ccccc2)cc1
InChIKey: ZOEJSCBUQCBIJE-QQJVBVIDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa (unknown origin) assessed as inhibition constant
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 487.65, ALogP 3.51, HBA 3, HBD 5, PSA 120.1, QED 0.27
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)CNC(=O)c2cccc3ccccc23)CC1
InChIKey: RHJAGJUKRBNEDR-LJAQVGFWSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 expressed in Escherichia coli BL21 assessed as inhibition constant using AL5 as substrate by continuous chromogenic assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 613.72, ALogP 3.01, HBA 6, HBD 3, PSA 137.15, QED 0.2
Compound (SMILES): COc1cc(O)c2c(=O)c3c(OC)ccc(OC)c3oc2c1OC
InChIKey: BKDNRUYLVCVQQH-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric assay
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.31, ALogP 2.69, HBA 7, HBD 1, PSA 87.36, QED 0.73
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(NC3CCCCC3N)nc21
InChIKey: ZYDSDRZMIWGATN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human CLK3
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 414.95, ALogP 4.07, HBA 8, HBD 4, PSA 119.7, QED 0.46
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C
InChIKey: WHDMCAYPARZARS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 466.58, ALogP 5.32, HBA 7, HBD 1, PSA 87.5, QED 0.43
Compound (SMILES): O=C1C(c2ccc(-c3n[nH]c(=O)c4ccccc34)cc2)CCN1c1ccccc1
InChIKey: FDHNMSABZAMNHA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 381.44, ALogP 4.11, HBA 3, HBD 1, PSA 66.06, QED 0.58
Compound (SMILES): O=C(c1cccc(Nc2n[nH]c3ncc(Cc4ccccc4F)cc23)c1)N1CCOCC1
InChIKey: NFXWFEUPHDSMRI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 431.47, ALogP 3.9, HBA 5, HBD 2, PSA 83.14, QED 0.5
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](OC(=O)c4ccc(F)cc4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PXYKVZQMEAUZRC-SHABMYLESA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Binding affinity to ASBT (unknown origin) assessed as inhibition constant
Measurement: Ki = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 571.73, ALogP 5.6, HBA 5, HBD 3, PSA 112.93, QED 0.35
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1
InChIKey: XXWDDQJFYNJUCB-HVTWWXFQSA-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 preincubated for 30 mins followed by substrate addition and measured for 1 hr
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 427.5, ALogP 1.63, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): CC(C)c1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2C)n1
InChIKey: NVDMYRPSMBTQKR-GFCCVEGCSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 548.52, ALogP 4.09, HBA 9, HBD 0, PSA 92.93, QED 0.44
Compound (SMILES): O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)Nc3ccc(Nc4cc(-c5[nH]cnc5-c5ccc(F)cc5)ccn4)cc3)cc21
InChIKey: UVMRYWDKSNEROE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 734.77, ALogP 8.81, HBA 9, HBD 6, PSA 153.65, QED 0.07
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)n2cc(-c3ccc(OC(F)(F)F)cc3)nn2)C(c2ccccc2)C1
InChIKey: MCQNBNJCBIKELG-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane using HT-01 probe as substrate incubated for 30 mins by gel based competitive ABPP assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 517.51, ALogP 5.11, HBA 7, HBD 0, PSA 89.79, QED 0.48
Compound (SMILES): O=C1CCc2cc(-c3ccccc3F)ccc2C2(CCCCC2)N1
InChIKey: FUUOPLKUAWRLLD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 323.41, ALogP 4.71, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=c1c(O)c(-c2ccc(Cl)cc2)oc2cc(F)c(I)cc12
InChIKey: SCFYJLFSWICSOK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 16.69 nM (pChEMBL 7.78000020980835)
Descriptors: MW 416.57, ALogP 4.56, HBA 3, HBD 1, PSA 50.44, QED 0.59
Compound (SMILES): CC(O)(CCCc1cccc(Cl)c1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: LKQSKPZIFNESGJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 435.95, ALogP 5.43, HBA 3, HBD 2, PSA 60.77, QED 0.54
Compound (SMILES): Oc1cc(O)cc(Oc2cc(O)c(O)c3c2Oc2c(O)cc(Oc4c(O)cc(Oc5c(O)cc(O)c6c5Oc5c(O)cc(O)cc5O6)cc4O)cc2O3)c1
InChIKey: MSDHYTBXPYASNM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 742.55, ALogP 7.62, HBA 18, HBD 11, PSA 287.14, QED 0.07
Compound (SMILES): CN(CC(=O)NC(C)(C)C)C(=O)CCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: ITSYGVLMBDGWEV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at human D3 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 443.42, ALogP 3.27, HBA 4, HBD 1, PSA 55.89, QED 0.7
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)cc1
InChIKey: MCHXQKRQBSOJLB-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 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 417.53, ALogP 3.66, HBA 5, HBD 2, PSA 84.86, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ncc(CCNc3ncnc4[nH]c(-c5ccccc5)cc34)s2)no1
InChIKey: ZYQHKMIQKXCKKU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 502.6, ALogP 5.67, HBA 8, HBD 4, PSA 133.65, QED 0.23
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CCOCCOCCOc2cc(-c3scnc3C)ccc2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1
InChIKey: MXAKQOVZPDLCDK-UDVNCTHFSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to 6His-tagged human VHL/ElonginC/ElonginB expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant using FAM-DEALAHypYIPMDDDFQLRSF peptide as substrate by fluorescence polarisation
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1041.26
Compound (SMILES): COc1ccccc1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: YRSUINBEIRGTSA-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 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 566.67, ALogP 3.7, HBA 11, HBD 2, PSA 113.57, QED 0.3
Compound (SMILES): COc1ccc(/C=c2\c(=O)[nH]n3c(=O)c4ccccc4nc23)cc1OC
InChIKey: KIRCDVHSWKUPPF-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate by ELISA
Measurement: IC50 = 284.3 nM (pChEMBL 6.550000190734863)
Descriptors: MW 349.35, ALogP 1.1, HBA 6, HBD 1, PSA 85.69, QED 0.6
Compound (SMILES): C=CC(=O)N1CCCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cccc1c2
InChIKey: OBIZQGRNRHNYFE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR d746-750/T790M double mutant (unknown origin)
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 451.57, ALogP 6.33, HBA 5, HBD 1, PSA 63.05, QED 0.34
Compound (SMILES): COCC(NC(=O)C1(C)CCCCC1)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: TZHJMISTQRDJHE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human USP21 using ubiquitin rhodamine 110 110 as substrate preincubated for 15 to 20 mins followed by enzyme addition and measured after 25 mins by fluorometric assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 461.54, ALogP 3.08, HBA 8, HBD 2, PSA 136.35, QED 0.43
Compound (SMILES): CC(C)(O)C#Cc1cc2c(ccn2-c2ccnc(N)n2)cc1F
InChIKey: QNLKTULNTVSYRA-UHFFFAOYSA-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 = 1852 nM (pChEMBL 5.730000019073486)
Descriptors: MW 310.33, ALogP 2.26, HBA 5, HBD 2, PSA 76.96, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2N=C(c3ccccc3)CC2c2ccc(Cl)cc2)cc1
InChIKey: GZMZGBSGROPXEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 439.92, ALogP 3.98, HBA 4, HBD 1, PSA 92.83, QED 0.67
Compound (SMILES): C[C@H]1CNC(=O)c2cnc3ccc(nn23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: VUXRHLGQPPYZBE-WDEREUQCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1202R mutant (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): Cc1cc(C(=O)Nc2nnc(-c3ccc(-c4ccccc4N)cc3)s2)cc(Cl)n1
InChIKey: PZSLDHYTTLETHL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 421.91, ALogP 5.06, HBA 6, HBD 2, PSA 93.79, QED 0.35
Compound (SMILES): O=C1/C(=C/c2c3ccccc3cc3ccccc23)Oc2ccccc21
InChIKey: VQRMJHVCEPSKGB-HMAPJEAMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate by Amplex-Red MAO assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.36, ALogP 5.61, HBA 2, HBD 0, PSA 26.3, QED 0.34
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3nn(C)cc3c2N2CC[C@@H](N)C2)n1
InChIKey: FKWAGVCCEZPSSL-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition of SLP76 phosphorylation by measuring inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 479.49, ALogP 3.11, HBA 8, HBD 2, PSA 111.19, QED 0.45
Compound (SMILES): CCC(O)(CC)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: WFOOBUPCEYLVEO-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 3.56, HBA 3, HBD 2, PSA 60.77, QED 0.9
Compound (SMILES): CC(C)C[C@H](NC(=O)CCCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: YNMINZGYDHKQQI-WKIKYWDLSA-N
Target: Serine protease HTRA2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O43464
Assay: Inhibition of recombinant human HTRA2 using H2-OPT as substrate assessed as increase in fluorescence and measured for 2 hrs by fluorescent plate reader analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 1150.28
Compound (SMILES): COc1cccc([C@@H]2[C@H](Cc3c[nH]c4ccccc34)NC3(C(=O)Nc4ccccc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)c1
InChIKey: RNXRJVOLCWAMHV-HDXZJQDKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 599.69, ALogP 5.76, HBA 6, HBD 3, PSA 101.68, QED 0.23
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(Br)cc3)CC2)cc1F
InChIKey: MLEPPZUCNUZMRV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to biotinylated HDAC6 zinc finger ubiquitin binding domain (1109 to 1215 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 499.36, ALogP 2.97, HBA 4, HBD 2, PSA 103.78, QED 0.64
Compound (SMILES): Cc1ccc(COc2cccc3ccc(C(=O)NCc4ccc(C(=O)NO)cc4)nc23)cc1
InChIKey: XERRUFOXNBPZPF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(Ac)-AMC or Boc-Lys(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 441.49, ALogP 4.17, HBA 5, HBD 3, PSA 100.55, QED 0.3
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccccc3C(F)F)cc2)nc2cnccc12)C(N)=O
InChIKey: VNIFDJAAIBQTNW-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of human PIP4K2A in human THP-1 cells assessed as increase in Akt phosphorylation at Ser473 residue incubated for 2 hrs by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 457.48, ALogP 5.45, HBA 5, HBD 2, PSA 104.69, QED 0.38