lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)CCN(C)C21CCN(CCc2ccccc2)CC1
InChIKey: NMILMKVCCKUOKN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cells membrane incubated for 60 mins by MicroBeta scintillation counter assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 350.51, ALogP 3.72, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1C(=O)C1CCc2ccccc21
InChIKey: AIZQSTZVLBDALQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to CypA (unknown origin)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 412.41, ALogP 6.17, HBA 3, HBD 0, PSA 35.53, QED 0.47
Compound (SMILES): NC(Cc1c[nH]cn1)C(=O)NCc1cccc2ccccc12
InChIKey: UGYGRDVZHGAERG-UHFFFAOYSA-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 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 294.36, ALogP 1.75, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)S(=O)(=O)c2ccc(Br)c([N+](=O)[O-])c2)[C@@H](O)[C@H]1O
InChIKey: KQHFLVUZTSDWHK-KFAHYOAQSA-N
Target: tRNA (cytosine(38)-C(5))-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O14717
Assay: Inhibition of full-length human DNMT2 expressed in bacteria using tRNA-Asp as substrate and 3H-SAM as cosubstrate by tritium incorporation assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 631.42, ALogP -0.81, HBA 14, HBD 5, PSA 263.15, QED 0.14
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nc(=O)[nH]o3)cc3c2OCCCC3c2ccccc2)cc1
InChIKey: SQJLSONUOZSTDQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) expressed in human HeLa cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 532.6, ALogP 6.95, HBA 5, HBD 3, PSA 109.25, QED 0.23
Compound (SMILES): C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: BWNQBQAKVQVBHH-JKNDIDBPSA-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 = 619.44 nM (pChEMBL 6.210000038146973)
Descriptors: MW 298.43, ALogP 4.11, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)cc3F)ccnc2cc1OC
InChIKey: KZBQVGMVGYMVFR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type rearranged during transfection kinase (unknown origin) preincubated for 1 hr followed by addition of development agent incubated for 1 hr measured by FRET-based Z'-Lyte assay
Measurement: IC50 = 64.3 nM (pChEMBL 7.190000057220459)
Descriptors: MW 598.68, ALogP 5.71, HBA 8, HBD 3, PSA 119.4, QED 0.24
Compound (SMILES): CS(=O)(=O)NCC1(c2ccc(N3C[C@@H](O)C[C@@H](NC(=O)Nc4ncc(Cl)cc4F)C3=O)cc2)CC1
InChIKey: UNVLEWVBOHNNNK-FUHWJXTLSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
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 1.7 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. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 525.99, ALogP 1.74, HBA 6, HBD 4, PSA 140.73, QED 0.43
Compound (SMILES): CCCOc1ccc2c(c1)OC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)CC2=O
InChIKey: XCYWVZRLAGYWAB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant
Measurement: Ki = 7124.1 nM (pChEMBL 5.150000095367432)
Descriptors: MW 475.52, ALogP 3.04, HBA 8, HBD 1, PSA 142.07, QED 0.5
Compound (SMILES): NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: YZHWEVKXHCYFES-RCWIFLETSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of full length recombinant human ADAMTS-4
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 1171.24
Compound (SMILES): CCN1CCc2c(c3cc(C)ccc3n2-c2c(C(F)(F)F)nc3ccccn23)C1
InChIKey: JPPUZWHATVFVHO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodyl from NMDA receptor NR2B subunit (unknown origin)
Measurement: IC50 = 39510 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.43, ALogP 4.98, HBA 4, HBD 0, PSA 25.47, QED 0.48
Compound (SMILES): CCOC(=O)c1cnn2c(-c3ccc(Cl)cc3)nc(NCc3ccccc3)nc12
InChIKey: DWJBOQXBZKRPLV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-Glo Plus luminescence kinase assay
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 407.86, ALogP 4.23, HBA 7, HBD 1, PSA 81.41, QED 0.48
Compound (SMILES): CCOCCN1CCCCC(CC)(c2cccc(O)c2)C1
InChIKey: HVJIBERZCXXHOY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cells membrane incubated for 60 mins by MicroBeta scintillation counter assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 291.44, ALogP 3.56, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): C=CC(=O)N1CCC(C(=O)NCC(=O)N2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(N4CCOCC4)n3)CC2)CC1
InChIKey: YAPSKJOBRAWBJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-His-tagged recombinant PI3Kalpha (unknown origin) using Alexa Fluor-Kinase Tracer 315 by TR-FRET assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 615.65, ALogP -0.13, HBA 12, HBD 2, PSA 175.9, QED 0.38
Compound (SMILES): CCCCc1nc2c(N)nc(NCc3ccc(Cl)cc3)cc2n1Cc1ccccc1
InChIKey: QCFJGCFQMRBVPE-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 419.96, ALogP 5.67, HBA 5, HBD 2, PSA 68.76, QED 0.39
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccc(Cl)cc1
InChIKey: CGVUOMQVEMAHDK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 443.98, ALogP 5.06, HBA 3, HBD 3, PSA 91.06, QED 0.56
Compound (SMILES): CCC(=O)N1N=C2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(=O)C(F)(F)F)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1ccccc1
InChIKey: IQVHEUAQHBRGRR-NIIZFIPDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 6714.29 nM (pChEMBL 5.170000076293945)
Descriptors: MW 544.66, ALogP 7.08, HBA 4, HBD 0, PSA 58.97, QED 0.38
Compound (SMILES): Nc1cc(F)cc(-c2ccc(O)c(C(=O)C3CCc4ccccc43)c2)c1O
InChIKey: VSEVSZZZZPLJHX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3C6
Assay: Inhibition of PPIL1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.39, ALogP 4.4, HBA 4, HBD 3, PSA 83.55, QED 0.37
Compound (SMILES): CCCCCCCCCn1cc(C(N)(CO)CO)nn1
InChIKey: ZPXWKEHHIIOEAC-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of aSMase (unknown origin)
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 284.4, ALogP 1.17, HBA 6, HBD 3, PSA 97.19, QED 0.53
Compound (SMILES): C=CCc1c(C)c(O)c(O)c(C=O)c1COCc1ccc(OC)cc1
InChIKey: XVWWDOMGWISZMU-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 342.39, ALogP 3.67, HBA 5, HBD 2, PSA 75.99, QED 0.43
Compound (SMILES): C=CCc1ccc(-n2c(-c3cc(NCCCC)c(Oc4ccccc4)c(S(N)(=O)=O)c3)n[nH]c2=S)cc1
InChIKey: NQBLWLZRXDUOTJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by colorimetric assay
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 535.7, ALogP 5.98, HBA 7, HBD 3, PSA 115.03, QED 0.12
Compound (SMILES): C[C@]1(O)C[C@H](NC(=O)c2cnc3nc(C4CC4)c(Cl)cc3c2)C1
InChIKey: JNZVLOBJGQIONX-QASKLWRZSA-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 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 331.8, ALogP 2.8, HBA 4, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1Nc1ccc(C(F)(F)F)cc1
InChIKey: MYMAOQBZPGJLNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 351.76, ALogP 5.6, HBA 3, HBD 1, PSA 29.85, QED 0.67
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ncccc23)Oc2cc(OCc3cccc(F)c3)ccc21
InChIKey: JVNXNQHXOCGGQP-FBHDLOMBSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK-3beta (unknown origin) using GS peptide as substrate in presence of ATP incubated for 1 hrs by ADP-Glo kinase assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 386.38, ALogP 4.9, HBA 4, HBD 1, PSA 64.21, QED 0.51
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CCCN(c2ccc(-c3ccccc3F)cc2)C1=O
InChIKey: REWSBQAKQNWBKS-JOCHJYFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 471.45, ALogP 5.83, HBA 2, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cn(-c5ccccc5C(F)(F)F)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: VLFDSVDAZGNCKW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) kinase activity using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 30 mins by HTRF assay
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 740.75, ALogP 9, HBA 8, HBD 1, PSA 94.92, QED 0.1
Compound (SMILES): O=c1[nH]cnc2c([C@H]3C[C@H](O)[C@@H](CO)N3)c[nH]c12
InChIKey: WJNJWSOKKIBFCE-PRJMDXOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 250.26, ALogP -0.99, HBA 5, HBD 5, PSA 114.03, QED 0.47
Compound (SMILES): CCOC(=O)c1sc(-c2cccc(Cl)c2)nc1O
InChIKey: QVWMCWWQUPRRBT-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 283.74, ALogP 3.35, HBA 5, HBD 1, PSA 59.42, QED 0.88
Compound (SMILES): O=C1CN(Cc2ccc(C(=O)NO)cc2)C(=O)[C@@H](Cc2ccccc2)N1
InChIKey: YLHXBAYJVIMROT-MRXNPFEDSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Fluor de lys as substrate by fluorescence based analysis
Measurement: IC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 353.38, ALogP 0.88, HBA 4, HBD 3, PSA 98.74, QED 0.55
Compound (SMILES): O=S(=O)([O-])c1cc(NS(=O)(=O)c2ccccc2)ccc1/C=C/c1ccc(NS(=O)(=O)c2ccccc2)cc1S(=O)(=O)[O-].[Na+].[Na+]
InChIKey: FJDAWCXAJNESBF-YHPRVSEPSA-L
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 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 650.73, ALogP 3.95, HBA 8, HBD 4, PSA 201.08, QED 0.14
Compound (SMILES): CSCCC[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCCNC(=O)[C@H](NC(=O)c2ccc(NN)nc2)CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZJBVXCPZNIRQAZ-IYUXVQPDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity to human CCK2R expressed in human A-431 cells
Measurement: IC50 = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1219.39
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cn3ccc4ccccc43)CC2CN(C)C)c1
InChIKey: PESYYVDGTBMCFO-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 = 72.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 421.54, ALogP 2.95, HBA 5, HBD 1, PSA 57.94, QED 0.66
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2ccsc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccc(OC)cc1
InChIKey: DEVVQBIUASECGT-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 604.65, ALogP 4.95, HBA 10, HBD 2, PSA 151.84, QED 0.22
Compound (SMILES): CN1CCC2(CC1)NCC(=O)N2
InChIKey: ZMKQRLVKHKHVOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant Nek2 in presence of 50 uM ATP by ADP-Glo kinase assay
Measurement: IC50 = 58100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 169.23, ALogP -0.87, HBA 3, HBD 2, PSA 44.37, QED 0.5
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1ncncc12
InChIKey: ULYNWOFGCTVEMP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 316.32, ALogP 3.62, HBA 5, HBD 2, PSA 88, QED 0.56
Compound (SMILES): COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCCC1
InChIKey: ZZHWWYPUQYIZCL-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 572.71, ALogP 3.59, HBA 9, HBD 1, PSA 115.81, QED 0.24
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCCC(c3ccccc3)CC2)cc1
InChIKey: BSJCRHKZSOQYQK-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 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 416.5, ALogP 2.46, HBA 4, HBD 2, PSA 103.78, QED 0.75
Compound (SMILES): CCN(CC)CC(=O)N(CCCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC(C)C)c1
InChIKey: FOJCOCDSMZTRNL-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 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 632.81, ALogP 4.84, HBA 10, HBD 1, PSA 125.04, QED 0.12
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccc(Cl)c(F)c3)nc2-c2ccc3c(cnn3C)c2)n1
InChIKey: LZIAXZUSGLVEOA-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 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 446.92, ALogP 5.74, HBA 5, HBD 2, PSA 71.42, QED 0.36
Compound (SMILES): CCn1c(=O)c(-c2cc(OC)cc(OC)c2)cc2nnc(Nc3ccncc3)nc21
InChIKey: VJOXMKASEXHOQP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 404.43, ALogP 3.03, HBA 9, HBD 1, PSA 104.05, QED 0.52
Compound (SMILES): O=C(NNCCCC1CCCC1)c1ccc(Br)cc1
InChIKey: SYMKTBFFFIYEDY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: HDAC Inhibition: These SAR data indicate that a tripartite structure of this scaffold with a central C(O)NHNH unit flanked by a phenyl group and a short aliphatic chain increases HDAC inhibition. As for the phenyl group, the presence of a relatively bulky substituent at the para position relative to the carbonyl group also affords potent HDAC inhibitors.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.25, ALogP 3.65, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: YQZCVINPOZDEDZ-YXDRAXQRSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human MDM4 by ELISA assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1511.61
Compound (SMILES): COc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)C3CCCC3)CC1)cn2C
InChIKey: AGSFGAYNWKJICB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of His-tagged human RORgammat LBD in presence of biotin-coactivator peptide SRC1 binding incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 485.59, ALogP 4.6, HBA 6, HBD 1, PSA 100.25, QED 0.57
Compound (SMILES): C=C(C)O[C@@H]1C(C)=C[C@@H]2[C@H](C(=C)C)CC[C@@H](C)[C@]2(O)[C@H]1OC(=O)[C@H](CC(=O)c1ccccc1NC)NC=O
InChIKey: JEOLARQITDISIM-CPNYHKOASA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2 (unknown origin)
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 524.66, ALogP 4.18, HBA 7, HBD 3, PSA 113.96, QED 0.13
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc5scnc5c4)n3)nc2)CC1
InChIKey: SDSYRSVHFDEXHJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of hexa His-tagged DYRK2 (72 to 479 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as substrate phosphorylation using 4E-BP1 as substrate in presence of [gamma33-P]ATP incubated for 2 hrs by scintillation counter analysis
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 517.62, ALogP 4.58, HBA 9, HBD 1, PSA 113.44, QED 0.42
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(N2CCOCC2)c(F)c1
InChIKey: GJGGSLDXABLZLP-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 291.33, ALogP 1.52, HBA 4, HBD 1, PSA 53.93, QED 0.9
Compound (SMILES): COCCCN1CC2C(C1)C2c1nnc(-c2nn(C(C)C)c3ccccc23)o1.O=C(O)C(=O)O
InChIKey: NFGIGHUJZHKVGT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 3.35, HBA 7, HBD 0, PSA 69.21, QED 0.58
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2nonc2N)o1
InChIKey: FEQUHSZJPDFCIM-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 297.38, ALogP 1.65, HBA 8, HBD 2, PSA 93.35, QED 0.71
Compound (SMILES): CC(=O)Nc1nc(Cl)c2c(ncn2C2O[C@H](C(=O)NCc3ccccc3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)n1
InChIKey: HANCFCAXNVIAQF-PJUURBACSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to AChE (unknown origin) assessed as inhibition constant incubated for 30 mins by ellman's method
Measurement: Ki = 18720 nM (pChEMBL 4.730000019073486)
Descriptors: MW 602.99, ALogP 1.45, HBA 13, HBD 2, PSA 189.93, QED 0.21
Compound (SMILES): Cn1cc(C(=O)N2CCN(Cc3ccc(C(=O)NO)cc3)CC2)c2ccccc21
InChIKey: YVNLCCNCSKBEJS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic peptide RHKKAc-AMC as substrate by fluorescence-based assay
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 392.46, ALogP 2.26, HBA 5, HBD 2, PSA 77.81, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)cc1
InChIKey: INBLOVOLXLHRRK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant Nek2 in presence of 50 uM ATP by ADP-Glo kinase assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 504.45, ALogP 3.85, HBA 4, HBD 1, PSA 78.84, QED 0.69
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(Cl)c3OC)cc2)nc2cnccc12)C(N)=O
InChIKey: QXQILWIASXICSK-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 471.95, ALogP 5.17, HBA 6, HBD 2, PSA 113.92, QED 0.38
Compound (SMILES): CCc1c(-c2ccc(F)cc2)cnc(N)c1-c1ccc(O)cc1
InChIKey: CQBYKJOZAZEGLU-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 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.36, ALogP 4.4, HBA 3, HBD 2, PSA 59.14, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2N=C(c3ccccc3)CC2c2ccccc2O)cc1
InChIKey: YDXUBTGWLLDWPZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 421.48, ALogP 3.03, HBA 5, HBD 2, PSA 113.06, QED 0.67
Compound (SMILES): O=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c1
InChIKey: APEPUESSWGOBML-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha incubated for 22 to 24 hrs by luciferase assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 405.35, ALogP 5.7, HBA 3, HBD 2, PSA 58.56, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCCN4CCN(CCO)CC4)cc3o2)cc1
InChIKey: GBQCLUQNACGFMJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 7.56 nM (pChEMBL 8.119999885559082)
Descriptors: MW 424.5, ALogP 2.46, HBA 7, HBD 1, PSA 75.38, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(NC(=O)[C@@H](NC(=O)c2cccc(Br)c2)c2ccccc2)cc1
InChIKey: GKDSLRGHAAFGPK-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using fluorogenic as substrate measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 468.31, ALogP 3.68, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): COc1ccc2nc(Cl)c(C3CC(c4ccc(C)cc4)=NN3c3nc(-c4ccc(F)cc4)cs3)cc2c1
InChIKey: QORYTMWENRBSQT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 529.04, ALogP 7.82, HBA 6, HBD 0, PSA 50.61, QED 0.22
Compound (SMILES): Cc1noc(-c2ccc(CCN3CCC(Nc4nc5cc(F)ccc5n4C)CC3)cc2)n1
InChIKey: DGFBAXNUXUOIAF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by Q-patch clamp assay
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 434.52, ALogP 4.19, HBA 7, HBD 1, PSA 72.01, QED 0.49
Compound (SMILES): CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OCCO)c1
InChIKey: UPCWGZIJZUZXFB-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 = 1461.7 nM (pChEMBL 5.829999923706055)
Descriptors: MW 620.75, ALogP 3.03, HBA 11, HBD 2, PSA 145.27, QED 0.16
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1ccc(Cl)c(C(=O)Nc2ccccc2)c1
InChIKey: RRTIZVARKWEIQN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at GST tagged human PPARgamma LBD (231 to 505 residues) expressed in Escherichia coli BL21(DE3) assessed as recruitment of fluorescein labeled corepressor NCOR2 Smrt-ID2 peptide to PPARgamma LBD incubated for 24 hrs by LanthaScreen TR-FRET assay
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 400.81, ALogP 4.8, HBA 2, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): N/C(=N\O)c1cnn2c(=O)c([N+](=O)[O-])n[nH]c12.[NaH]
InChIKey: GNDNHZLQBLVBCO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 63560 nM (pChEMBL 4.199999809265137)
Descriptors: MW 239.15, ALogP -1.58, HBA 8, HBD 3, PSA 164.8, QED 0.19
Compound (SMILES): CN1CCC2C=C(O)C(O)=C3C(c4ccccc4)CC1C32
InChIKey: AJEFZZSQDFYANV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] raclopride from D2DR (unknown origin)
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 283.37, ALogP 3.38, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): NCCCCN(CCCN)CCCNc1cc(Cl)ccc1Sc1ccccc1
InChIKey: UHYSCWJJGZKOJX-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TryR expressed in escherichia coli SG5
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 421.05, ALogP 4.68, HBA 5, HBD 3, PSA 67.31, QED 0.39
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIKey: OPWDGFJZBDWHLF-LBPRGKRZSA-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 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 328.29, ALogP 1.49, HBA 4, HBD 3, PSA 93.03, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2cc(NC)ncn2)c1
InChIKey: NNOUQMVQDFTSAR-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 270.29, ALogP 2.44, HBA 5, HBD 2, PSA 76.14, QED 0.82
Compound (SMILES): O=C(O)c1c(COCc2ccccc2)n(-c2ccc(S(=O)(=O)Cl)cc2)c2ccccc12
InChIKey: JKTDHXQZJKVOCT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Angiotensin II from Angiotensin II type-1 receptor in VSMC cells (unknown origin) by competition radioligand binding assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 455.92, ALogP 4.97, HBA 5, HBD 1, PSA 85.6, QED 0.4
Compound (SMILES): N#Cc1ccc(Nc2ncc(Cc3c(F)cc(-c4ccc(OS(=O)(=O)F)cc4)cc3F)o2)cc1
InChIKey: OIQWVOZBXKXWKZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wildtype HIV-1 reverse transcriptase using r(A)350 as template and d(T)16 as primer preincubated with compound for 1 hrs followed by template/primer addition and measured after 30 mins by picogreen based plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 485.44, ALogP 5.42, HBA 7, HBD 1, PSA 105.22, QED 0.35
Compound (SMILES): Oc1ccc(C(F)(F)F)c(-c2ncc3c(N4CC5CCC4CN5)nc(OCC45CCCN4CCC5)nc3c2F)c1
InChIKey: RCMYFUXLENTYTE-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRAS G12D mutant in human AGS cells assessed as reduction in phosphorylated ERK level incubated for 3 hrs
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 558.58, ALogP 4.5, HBA 8, HBD 2, PSA 86.64, QED 0.44
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)NCCOCCOCCOCCNC(=O)CN2CCN(C(=O)N3C(c4ccc(C(C)(C)C)cc4OCC)=N[C@H](c4ccc(Cl)cc4)[C@@H]3c3ccc(Cl)cc3)CC2=O)C(=O)C1
InChIKey: BYXQFJDQDXLTHH-JMEZDKBESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of p53 from human MDM2 by HTRF assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1459.41
Compound (SMILES): CC(C)c1c(Oc2ccc(CN)cc2Cl)ccc2c1B(O)OC2
InChIKey: ZIIWGJMMDJWIKB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 1 hr by KTNOMEscan kinase assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 331.61
Compound (SMILES): CN(CC[C@@H]1CC[C@@H](CNC(=O)c2cc3ccccc3[nH]2)C1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: UWXLBLFCZDJRKI-NNMXDRDESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 4.58 nM (pChEMBL 8.34000015258789)
Descriptors: MW 471.61, ALogP 3.9, HBA 4, HBD 3, PSA 85.92, QED 0.38
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(N[C@H](CC)C(N)=O)c2C#N)cc1
InChIKey: OZMTYRUNCOMFJT-JOCHJYFZSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 451.53, ALogP 4.91, HBA 6, HBD 2, PSA 113.92, QED 0.39
Compound (SMILES): O=C(O)CNC(=O)CCc1cc(Cl)c(Oc2ncccc2C(=O)N2CCCc3ccccc32)cc1Cl
InChIKey: OTHUTLWCWYXOJM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at GPBAR1 in human NCI-H716 cells
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 528.39, ALogP 4.91, HBA 5, HBD 2, PSA 108.83, QED 0.43
Compound (SMILES): O=C1C(=O)N(C2CCCC2)CCN1Cc1cc(-c2ccccc2)no1
InChIKey: XDVJXSKUNOKZTL-UHFFFAOYSA-N
Target: L-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RQ9
Assay: Inhibition of C-terminal 6-His tagged recombinant human IL4I1 (Gln22 to His567 residues) expressed in CHO cells using Phe/Tyr/Trp as substrate assessed as inhibition of H2O2 production measured after 240 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 339.4, ALogP 2.46, HBA 4, HBD 0, PSA 66.65, QED 0.8
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](COc3ccc(F)cn3)C2)c1
InChIKey: DNLONETYZDCELL-MRXNPFEDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 395.44, ALogP 3.04, HBA 6, HBD 0, PSA 73.14, QED 0.66
Compound (SMILES): CC(C)n1nc(N2CCOCC2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: XXHWNVXLWADDQU-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 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 509.6, ALogP 2.59, HBA 12, HBD 1, PSA 132.95, QED 0.4
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(Oc4ccc(C(F)(F)F)nc4)cc3)o2)c(F)c1
InChIKey: QFUCDGWBZZLKIU-KKSFZXQISA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 547.44, ALogP 4.92, HBA 8, HBD 2, PSA 111.4, QED 0.31
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)[C@H]2CCc3cc(F)c(F)cc32)c(F)cc1F
InChIKey: ZIUAZDKEBOBVNI-RPPIVITFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in human Caco-2 cells using H-Gly-Pro-AMC as substrate measured for 30 mins by microplate reader analysis
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 598.66, ALogP 3.44, HBA 5, HBD 2, PSA 112.81, QED 0.41
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccccc3)CC2)s1
InChIKey: VSDJJCJIGYVRGS-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 408.5, ALogP 2.13, HBA 5, HBD 2, PSA 103.78, QED 0.76
Compound (SMILES): O=C1C2Cc3c([nH]c4ccccc34)C(c3ccc4c(c3)OCO4)N2C(=O)CN1Cc1ccccc1
InChIKey: IVDZIDZIKJFVPN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 465.51, ALogP 3.78, HBA 4, HBD 1, PSA 74.87, QED 0.5
Compound (SMILES): COc1cc(O)c2c(c1)C1(C=C(OC(C)=O)C(=O)C=C1C)OC2=O
InChIKey: CBPBPEKVTIEYJX-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of DNA polymerase alpha (unknown origin)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.29, ALogP 1.74, HBA 7, HBD 1, PSA 99.13, QED 0.82
Compound (SMILES): COCCOc1ccc2c(c1)OC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)CC2=O
InChIKey: AKUMOHXAIHNVPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant
Measurement: Ki = 2849.7 nM (pChEMBL 5.539999961853027)
Descriptors: MW 491.52, ALogP 2.27, HBA 9, HBD 1, PSA 151.3, QED 0.35
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CNCCC(N)=O)cc1OC
InChIKey: XEOGEOUVZCHPJR-SFHVURJKSA-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 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 444.58, ALogP 1.89, HBA 8, HBD 5, PSA 148.41, QED 0.28
Compound (SMILES): COc1ncc2cc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)cnc2n1
InChIKey: HEWVQMIXEMUPRL-HDJSIYSDSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 344.42, ALogP 2.09, HBA 6, HBD 2, PSA 97.23, QED 0.88
Compound (SMILES): N#CC1(F)CN(Cc2ccc(CNC(=O)c3cnnc(N4CC[C@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)c3)cc2)C1
InChIKey: KPWLERWAIQWKRN-MUUNZHRXSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Acetyl-K- P-R-AFC as substrate by fluorescence based analysis
Measurement: IC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 580, ALogP 3.91, HBA 8, HBD 2, PSA 123.48, QED 0.45
Compound (SMILES): Cc1cc2c(nc(O[C@@H](C)[C@@H]3CCCN3C)c3nnn([C@H]4CCN(C(=O)/C=C/CF)[C@H](CC#N)C4)c32)c(F)c1-c1ccc2cnn(C)c2c1
InChIKey: UQWDQBZPKOQVRO-WXBOBLNNSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (unknown origin) assessed as inhibition of SOS1 mediated nucleotide exchange incubated for 2 hrs in presence of GppNHp by fluorescence based analysis
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 667.76, ALogP 5.81, HBA 10, HBD 0, PSA 117.99, QED 0.19
Compound (SMILES): O=c1c2ccccc2[se]n1Cc1ccc(Cl)cc1
InChIKey: XZWKXIFLMYRVTK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) cells using Mca-AVLQSGFR-K(Dnp)K as substrate preincubated for 15 mins followed by substrate addition by FRET assay
Measurement: IC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 322.65
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1OC
InChIKey: ZSEBNXVXMIVBOQ-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 dependent IFNalpha-stimulated STAT3 phosphorylation in human Jurkat cells
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 566.62, ALogP 4.5, HBA 9, HBD 4, PSA 150.47, QED 0.23
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1CCCN(c2ccc(N3CC4(COC4)C3)cc2)C1=O
InChIKey: NJWSIQJYGLUKAM-FQEVSTJZSA-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 1.7 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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 474.48, ALogP 3.86, HBA 4, HBD 2, PSA 73.91, QED 0.71
Compound (SMILES): C=CCc1cc(-c2ccc(O)c(CC=C)c2)c(O)c(C(c2cc(Cl)cc(Cl)c2)N2CCOCC2)c1
InChIKey: YLLNZBVRPHTNGK-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by microplate reader analysis
Measurement: IC50 = 13780 nM (pChEMBL 4.860000133514404)
Descriptors: MW 510.46, ALogP 6.95, HBA 4, HBD 2, PSA 52.93, QED 0.32
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccccc4)c(F)c3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: FMRHSFLWWTUFEB-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 488.56, ALogP 6.03, HBA 7, HBD 1, PSA 68.74, QED 0.32
Compound (SMILES): Cc1ncncc1-c1nc2c(OC3(C)CC3)nc(Nc3cnn(C4CCN(C)CC4)c3)nc2cc1F
InChIKey: UOOIEKLLUUCWFU-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 489.56, ALogP 4.07, HBA 10, HBD 1, PSA 106.77, QED 0.43
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(Cl)c(Cl)c2)n1
InChIKey: QZEYGPXLALEWAY-XHDPSFHLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant expressed in human HCT-116 cells assessed as effect on intracellular 2-HG level incubated for 48 hrs by LC/MS/MS analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 395.29, ALogP 4.94, HBA 5, HBD 1, PSA 67.35, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1
InChIKey: BIFWTJYLGGGNSJ-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 = 892.7 nM (pChEMBL 6.050000190734863)
Descriptors: MW 478.58, ALogP 3.17, HBA 9, HBD 1, PSA 92.59, QED 0.45
Compound (SMILES): COc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc(F)cc3)C2)cc1
InChIKey: OIKDKWGOBJKOIY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A by spectrofluorimetric analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 405.5, ALogP 5.38, HBA 3, HBD 1, PSA 36.86, QED 0.59
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC)c1)C(=O)CN(CC)CC
InChIKey: UCUNHOYYIBNMOI-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 = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 588.75, ALogP 4.82, HBA 9, HBD 1, PSA 115.81, QED 0.19
Compound (SMILES): CC(=O)N1CCOc2cc3nc(C)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3cc21
InChIKey: JMDVJWIZGLSVEQ-LLVKDONJSA-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 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 445.45, ALogP 4.46, HBA 6, HBD 2, PSA 93.37, QED 0.58