lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CC(=O)N3)n1
InChIKey: YPHOHKHSLDZXCY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged recombinant ARK1C3 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 343.41, ALogP 2.19, HBA 5, HBD 2, PSA 91.92, QED 0.48
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCC(NC(=O)OC(C)(C)C)CC4)ccc3OCCCO)nc2N1C1CCCC1
InChIKey: QEHFUYUUDIFIFV-AREMUKBSSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 623.8, ALogP 4.98, HBA 10, HBD 3, PSA 132.39, QED 0.31
Compound (SMILES): COc1cccc(Nc2ncc(C3CCN(C)CC3)c(N[C@H]3CC[C@H](O)CC3)n2)c1
InChIKey: UISXPDDNFOZHMW-UAPYVXQJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 411.55, ALogP 3.75, HBA 7, HBD 3, PSA 82.54, QED 0.67
Compound (SMILES): CCCCCCCCCc1cc(O)cc(OCC2CCCCO2)n1
InChIKey: CCAOLTJOLDULMU-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 335.49, ALogP 5.03, HBA 4, HBD 1, PSA 51.58, QED 0.58
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CC(=O)Oc2cc(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)ccc2OC)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: YEFSPEAKVJZDSD-NBVRZTHBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using fluorogenic-McaPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate
Measurement: IC50 = 19240 nM (pChEMBL 4.71999979019165)
Descriptors: MW 748.72, ALogP 8.05, HBA 13, HBD 1, PSA 170.99, QED 0.02
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1cccc(Cl)c1F
InChIKey: JCVQDWQXBVUENR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 423.87, ALogP 3.8, HBA 5, HBD 0, PSA 55.2, QED 0.64
Compound (SMILES): COc1ccc(CN[C@@H]2COC[C@H]2O)cc1Cn1c2ccccc2c2nc(N)nc(N[C@H](CCO)C(C)C)c21
InChIKey: JFJHJCXHRWVJKM-CQOQZXRMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) using BFC substrate incubated for 30 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 534.66, ALogP 2.89, HBA 10, HBD 5, PSA 139.71, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)nn2)cc1
InChIKey: SBEMQHBXSZCJIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 487.46, ALogP 3.85, HBA 6, HBD 2, PSA 119.97, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3sc(-c4c[nH]nc4C(C)C)nc3c2)cc1C#Cc1cnc2cccnn12
InChIKey: VWAKMSUPUVTTJX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal His6-tagged human KIT T670I mutant (551 to 934 residues) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 517.62, ALogP 5.81, HBA 7, HBD 2, PSA 100.86, QED 0.29
Compound (SMILES): O=C(NC1(c2cnccn2)CC1)c1cnc(OCC(F)(F)c2ccc(F)c(F)c2)cn1
InChIKey: MSUHTHREMKQHQA-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Negative allosteric modulation of human GluN1/GluN2C expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.37, ALogP 3.13, HBA 6, HBD 1, PSA 89.89, QED 0.58
Compound (SMILES): Nc1nc2cc(-c3cccc(C(=O)NCC[C@H](O)c4ccc(Cl)cc4)c3F)ccn2n1
InChIKey: WCZYJWNVPLJLFK-SFHVURJKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged full-length recombinant human PIK3CD/PIK3R1 extracted from baculovirus expression system incubated for 1 hr by FRET assay
Measurement: IC50 > 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 439.88, ALogP 3.62, HBA 6, HBD 3, PSA 105.54, QED 0.43
Compound (SMILES): C[C@@]12CCC(CCO)C[C@H]1CCc1ccccc12
InChIKey: KAGPCNFTLUGFKN-RJPUVWTNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 244.38, ALogP 3.69, HBA 1, HBD 1, PSA 20.23, QED 0.84
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(Br)cc12
InChIKey: HYLLRWYSVBPPPH-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 396.29, ALogP 2.76, HBA 3, HBD 4, PSA 94.22, QED 0.33
Compound (SMILES): Fc1ccn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2c1
InChIKey: HHWTZFAVAAXYQX-AAEUAGOBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 315.33, ALogP 2.26, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)c2cccc(NC(=O)/C=C\CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1
InChIKey: GJFCSAPFHAXMSF-POHAHGRESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 507.6, ALogP 4.9, HBA 7, HBD 3, PSA 112.14, QED 0.28
Compound (SMILES): Cc1cc(CN2CCN(c3ccccc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: SOXQNNMTFVCOCZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused human PPAR-gamma transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 4206 nM (pChEMBL 5.380000114440918)
Descriptors: MW 382.46, ALogP 3.99, HBA 3, HBD 1, PSA 70.08, QED 0.82
Compound (SMILES): Cn1nccc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: GFGQHCBSGMMJNF-DEOSSOPVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of apo-PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 490.61, ALogP 2.51, HBA 8, HBD 3, PSA 104.54, QED 0.4
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1coc2cc(OCc3ccccc3)ccc2c1=O
InChIKey: RCDAJHPCKSOXIC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 496.61, ALogP 5.4, HBA 5, HBD 1, PSA 71.78, QED 0.34
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(=O)OC
InChIKey: RRUTWBMGXWOUIU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal His6-tagged human KIT T670I mutant (551 to 934 residues) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 481.51, ALogP 3.82, HBA 7, HBD 2, PSA 114.69, QED 0.33
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(Cl)c3OCCCO)nc2N1C1CCCC1
InChIKey: LMIPTFOXQUSVDF-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 3953 nM (pChEMBL 5.400000095367432)
Descriptors: MW 558.13, ALogP 3.89, HBA 9, HBD 2, PSA 97.3, QED 0.44
Compound (SMILES): Cc1cc(=O)n(C(C)C)c2nc(Nc3ccc(N4CC5CC(C4)N5C)cc3)ncc12
InChIKey: BYQMEZCTYBJDIG-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.52, ALogP 3.32, HBA 7, HBD 1, PSA 66.29, QED 0.72
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c2c1OCC2
InChIKey: FSYNULSLZHGKCA-AZUAARDMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-Methylspiperone from human D3 receptor at 10 uM by cell-based radioligand binding assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 340.51, ALogP 6.08, HBA 2, HBD 1, PSA 29.46, QED 0.5
Compound (SMILES): O=C1OCCN1c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: LQEZRSMYNRIYIH-JRFCFUNGSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of autophosphorylation AXL (unknown origin) expressed in HEK293 cells assessed as NanoLuc activity associated with phosphorylated proteins measured after 1 hr incubation by intracellular pAXL-ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 521.62, ALogP 4.97, HBA 6, HBD 1, PSA 83.58, QED 0.38
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: CWTMMUFHSJTMAM-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 331.42, ALogP 2.38, HBA 3, HBD 4, PSA 94.22, QED 0.34
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCNCC4)ccc3OCCO)nc2N1C1CCCC1
InChIKey: DLWIMTTYEPBARF-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 5831 nM (pChEMBL 5.230000019073486)
Descriptors: MW 495.63, ALogP 2.5, HBA 9, HBD 3, PSA 106.09, QED 0.51
Compound (SMILES): CC(=O)Oc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: XGMCDWCGZYEFDO-CZIWCDLHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma transfected in HEK293T cells incubated for 1 hrs and measured after 45 mins of shaking by chemiluminescence based dual fluorescence reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 470.42, ALogP 5.16, HBA 5, HBD 2, PSA 85.89, QED 0.35
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@@H]4CCOC4)cnc3OC)c12
InChIKey: CILZHBZSSZOFDJ-VQTJNVASSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 505.62, ALogP 3.07, HBA 10, HBD 4, PSA 132.37, QED 0.24
Compound (SMILES): CN1CCN(c2cccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)c2)CC1
InChIKey: KQOOJNMWANBQHC-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): COc1ccc2c(CCNC(=O)C(CC(C)C)C(=O)NO)c[nH]c2c1
InChIKey: FQWMREYNOLWPEQ-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 347.42, ALogP 2, HBA 4, HBD 4, PSA 103.45, QED 0.33
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(F)c3OCCCO)nc2N1C1CCCC1
InChIKey: PNNUJBGFPFYBOA-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 1998 nM (pChEMBL 5.699999809265137)
Descriptors: MW 541.67, ALogP 3.38, HBA 9, HBD 2, PSA 97.3, QED 0.46
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2cc(F)ccc12
InChIKey: CFHZUNZNFNFDOF-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 335.38, ALogP 2.13, HBA 3, HBD 4, PSA 94.22, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(NC3CCN(C)CC3)c3ccn(CCCN4CCCC4)c3n2)cn1
InChIKey: SXDKADYVKMFJRS-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of DNMT3B (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.6, ALogP 3.49, HBA 8, HBD 1, PSA 71.34, QED 0.56
Compound (SMILES): CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)n3ccnc23)C1
InChIKey: CWBHPKVRCVXXAA-GFCCVEGCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of TNF-alpha secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.39, ALogP 3.02, HBA 7, HBD 2, PSA 78.58, QED 0.71
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(CCC(F)c2ccc(F)c(F)c2)cn1
InChIKey: SBROXSSKLGFKBB-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Negative allosteric modulation of human GluN1/GluN2C expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.38, ALogP 3.72, HBA 4, HBD 1, PSA 67.77, QED 0.67
Compound (SMILES): CN1C2CC1CN(c1ccc(Nc3ncc4ccn(CC5CCCO5)c4n3)cc1)C2
InChIKey: PNFYYRPEJHJYJN-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.52, ALogP 3.25, HBA 7, HBD 1, PSA 58.45, QED 0.7
Compound (SMILES): c1ccc(-c2ccc(-c3n[nH]c4ncc(-c5ccc6c(c5)CC[C@@H](N5C7COCC5C7)CC6)cc34)cc2)nc1
InChIKey: YWZQKDDGGOWKPO-VSPYUBNUSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of autophosphorylation AXL (unknown origin) expressed in HEK293 cells assessed as NanoLuc activity associated with phosphorylated proteins measured after 1 hr incubation by intracellular pAXL-ELISA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 513.65, ALogP 6.07, HBA 5, HBD 1, PSA 66.93, QED 0.3
Compound (SMILES): Cc1ncoc1COc1ccc2c(c1)CN[C@H]([C@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: QEEHGEQTHZWMBR-XZOQPEGZSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as reduction in SDMA level incubated for 24 hrs by in-cell western assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 477.57, ALogP 2.73, HBA 8, HBD 4, PSA 121.54, QED 0.37
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(CC)CC4)ccc3OCCO)nc2N1C1CCCC1
InChIKey: AOCWASUFMCYJFB-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 6979 nM (pChEMBL 5.159999847412109)
Descriptors: MW 523.68, ALogP 3.24, HBA 9, HBD 2, PSA 97.3, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4cc(N5CCOCC5)cc(C(F)(F)F)c4)c3)nn2)cc1
InChIKey: OKMVGMBIEZLIEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 572.57, ALogP 3.69, HBA 8, HBD 2, PSA 132.44, QED 0.36
Compound (SMILES): Cc1ccc2[nH]cc(CCNC(=O)C(CC(C)C)C(=O)NO)c2c1
InChIKey: HTBJANXQBQXJTQ-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 331.42, ALogP 2.3, HBA 3, HBD 4, PSA 94.22, QED 0.36
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCC(N)CC4)ccc3OC)nc2N1C1CCCC1
InChIKey: LVXAHOOVOWEJHG-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 479.63, ALogP 3.66, HBA 8, HBD 2, PSA 99.85, QED 0.65
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCC(N)CC4)ccc3OCCO)nc2N1C1CCCC1
InChIKey: IULKFLICRGKLQC-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.66, ALogP 3.02, HBA 9, HBD 3, PSA 120.08, QED 0.49
Compound (SMILES): CN1C2CC1CN(c1ccc(Nc3ncc4ccn(CC5CCOCC5)c4n3)cc1)C2
InChIKey: YXYBHRORJSDZTQ-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 418.55, ALogP 3.49, HBA 7, HBD 1, PSA 58.45, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(=O)OC
InChIKey: MIMIJIHOXOFBRL-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal His6-tagged human KIT T670I mutant (551 to 934 residues) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 479.5, ALogP 3.6, HBA 7, HBD 2, PSA 114.69, QED 0.26
Compound (SMILES): Cc1ccc([C@H](NC2=NS(=O)(=O)N=C2Nc2cccc(C(=O)NCc3cn(CCOCCOCCOCCNC(=O)c4ccc(C(=O)[O-])c(-c5c6ccc(=[N+](C)C)cc-6oc6cc(N(C)C)ccc56)c4)nn3)c2O)C(C)(C)C)o1
InChIKey: BWDYGBDQGYPEEH-GGCSAXROSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 in live HEK293T cells expressing CCR7_GSSG_Nluc assessed as equilibrium dissociation constant using furimazine as substrate incubated for 90 mins by NanoBRET assay
Measurement: Kd = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1102.24
Compound (SMILES): O=C(NC[C@@H](O)[C@@H]1Cc2ccc(OCc3cnco3)cc2CN1)c1ccnc(NC2CCC2)c1
InChIKey: OARLLWYZXGSJHA-XZOQPEGZSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as reduction in SDMA level incubated for 24 hrs by in-cell western assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 463.54, ALogP 2.42, HBA 8, HBD 4, PSA 121.54, QED 0.38
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(F)c3OC)nc2N1C1CCCC1
InChIKey: NMQCYHYFWHUCJE-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 1182 nM (pChEMBL 5.929999828338623)
Descriptors: MW 497.62, ALogP 3.62, HBA 8, HBD 1, PSA 77.07, QED 0.65
Compound (SMILES): O=C1CCCC2(CCN(c3cc(OCC(F)(F)F)ncn3)CC2)N1c1ccc(F)c(F)c1
InChIKey: AQDBIXQGLAUSIM-UHFFFAOYSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in human whole blood assessed as inhibition of calcium ionophore A23187 stimulated LTC4 release preincubated with compound for 4 hrs followed by calcium ionophore stimulation and measured after 15 mins by competitive immunoassays EIA analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 456.42, ALogP 4.25, HBA 5, HBD 0, PSA 58.56, QED 0.64
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)ccc3OCCO)nc2N1C1CCCC1
InChIKey: DAKDKZBRXMHUGO-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 5665 nM (pChEMBL 5.25)
Descriptors: MW 509.66, ALogP 2.85, HBA 9, HBD 2, PSA 97.3, QED 0.56
Compound (SMILES): O=C(NO)C(CC1CCCCC1)C(=O)NCCc1c[nH]c2ccc(OCc3ccncc3)cc12
InChIKey: GOTCYBLBMLOZEL-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 464.57, ALogP 3.89, HBA 5, HBD 4, PSA 116.34, QED 0.21
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1
InChIKey: QQSVMEGPKQDBIM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal His6-tagged human KIT T670I mutant (551 to 934 residues) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 421.46, ALogP 3.81, HBA 5, HBD 2, PSA 88.39, QED 0.39
Compound (SMILES): C=CS(=O)(=O)N1CCC[C@@H](Nc2nc(N)nc(Nc3cccc(Oc4ccccc4)c3)n2)C1
InChIKey: YPLTXPUCWWZIEY-QGZVFWFLSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) in presence of ATP at Km concentration
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.56, ALogP 3.34, HBA 9, HBD 3, PSA 135.36, QED 0.46
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(F)c3OC[C@H](C)O)nc2N1C(C)C
InChIKey: AJDGUZJWZJKMPK-LAUBAEHRSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.63, ALogP 2.84, HBA 9, HBD 2, PSA 97.3, QED 0.55
Compound (SMILES): [2H]C([2H])(NC(=O)c1c(Cl)ccc(-c2ccn3nc(N)nc3c2)c1F)C(F)(F)C(O)c1ccc(F)cc1
InChIKey: FNRCSGQLGPGABP-KBMKNGFXSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged full-length recombinant human PIK3CD/PIK3R1 extracted from baculovirus expression system incubated for 1 hr by FRET assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 493.85, ALogP 4.01, HBA 6, HBD 3, PSA 105.54, QED 0.35
Compound (SMILES): FC(F)(F)Oc1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc1
InChIKey: JCSSSPSLZAMGLY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 528.96, ALogP 6.2, HBA 6, HBD 0, PSA 54.63, QED 0.28
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3ccccn3)cc12
InChIKey: IPZYZFHZNJVKMN-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 438.53, ALogP 3.36, HBA 5, HBD 4, PSA 116.34, QED 0.21
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(C)(C)C)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: FJDSQFVTQIPORR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused human PPAR-gamma transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 2912 nM (pChEMBL 5.539999961853027)
Descriptors: MW 438.57, ALogP 5.29, HBA 3, HBD 1, PSA 70.08, QED 0.67
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MSUGUYPTEWUYIP-WUJWULDRSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 360.41, ALogP 0.85, HBA 4, HBD 5, PSA 137.31, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4cccc(OC(F)(F)F)c4)c3)nn2)cc1
InChIKey: WHZOOPMHEYJNBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 503.46, ALogP 3.73, HBA 7, HBD 2, PSA 129.2, QED 0.41
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCCCC(=O)NO
InChIKey: UPLBYBRHRHYVBJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human HDAC1 (1 to 482 residues) extracted from baculovirus expression system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.55, ALogP 4.41, HBA 6, HBD 3, PSA 92.71, QED 0.22
Compound (SMILES): COc1ccc(Nc2ncc(Br)c(Nc3ccc(OCCN(C)C)cc3C(N)=O)n2)cc1
InChIKey: UBZQKRQTHMVINB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of N-terminal GST-tagged human recombinant full length JNK1 expressed in baculovirus-infected Sf9 cells using p38 substrate and ATP as substrate incubated for 5 hrs by ADP-Glo Kinase assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 501.39, ALogP 3.77, HBA 8, HBD 3, PSA 114.63, QED 0.38
Compound (SMILES): CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3cccnc23)C1
InChIKey: UMSVVSTYLSAPLD-CYBMUJFWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of TNF-alpha secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 403.41, ALogP 3.92, HBA 6, HBD 2, PSA 74.17, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(-c3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)c2)c1
InChIKey: FSSCXMOXMOKELW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 433.49, ALogP 3.14, HBA 6, HBD 2, PSA 119.97, QED 0.5
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(F)(F)F)cc3)C2=O)ccc1OC(C)(C)C(=O)O
InChIKey: SJPFXZPETCIXEU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused human PPAR-gamma transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 436.43, ALogP 4.7, HBA 3, HBD 1, PSA 70.08, QED 0.71
Compound (SMILES): CN1CCC(Nc2nc(-c3ccnc(F)c3)nc3c2ccn3CCCN2CCCC2)CC1
InChIKey: VHYYNHIZKSQTSR-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of DNMT3B (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.57, ALogP 3.62, HBA 7, HBD 1, PSA 62.11, QED 0.57
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: ANTUMRDNDJNURF-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.39, ALogP 1.7, HBA 4, HBD 5, PSA 114.45, QED 0.3
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCCCCCC(=O)NO
InChIKey: GDQSIPBQQXPVHF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human HDAC1 (1 to 482 residues) extracted from baculovirus expression system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 447.58, ALogP 5.28, HBA 5, HBD 3, PSA 83.48, QED 0.2
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccc(OCc3ccncc3)cc12)C(N)=O
InChIKey: LDSZMDBIBCKKKS-QWAKEFERSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 467.53, ALogP 1.82, HBA 6, HBD 5, PSA 159.43, QED 0.16
Compound (SMILES): CC(=O)c1cc(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)ccc1O
InChIKey: NMMSGYBCLSAULR-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured immediately by fluorescence polarization assay
Measurement: IC50 = 14780 nM (pChEMBL 4.829999923706055)
Descriptors: MW 364.34, ALogP 0.81, HBA 7, HBD 3, PSA 150.73, QED 0.66
Compound (SMILES): O=C(NO)c1cc(F)c(CN2CN(c3ccccc3)C3(CCN(Cc4ccccc4)CC3)C2=O)c(F)c1
InChIKey: ZDMMFCDOFCJQAV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal His-tagged full length human recombinant HDAC8 (1 to 377 residues) expressed in Sf9 cells using Fluor-de-Lys green as substrate preincubated with compound for 80 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 3258 nM (pChEMBL 5.489999771118164)
Descriptors: MW 506.55, ALogP 3.92, HBA 5, HBD 2, PSA 76.12, QED 0.39
Compound (SMILES): C=Cc1nc2cc(C(=O)Nc3ccc(C)c(C#Cc4cnc5cccnn45)c3)ccc2s1
InChIKey: ZTKIVQINBJWMBW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal His6-tagged human KIT T670I mutant (551 to 934 residues) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 435.51, ALogP 4.94, HBA 6, HBD 1, PSA 72.18, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F
InChIKey: JBSNKXSPQFCORI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal His6-tagged human KIT T670I mutant (551 to 934 residues) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 489.46, ALogP 4.83, HBA 5, HBD 2, PSA 88.39, QED 0.32
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1F
InChIKey: RBQLVENNQDYTIB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 4.3, HBA 4, HBD 2, PSA 57.26, QED 0.64
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cccc(-c3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)c2)c1
InChIKey: VNNBYXNSKCHFIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 479.52, ALogP 2.85, HBA 8, HBD 2, PSA 138.43, QED 0.42
Compound (SMILES): O=C(/C=C/C1CC1)N1CCC2(CCCC(=O)N2c2ccc(Cl)c(F)c2)CC1
InChIKey: IISXYNQNEXZJQD-VMPITWQZSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in human whole blood assessed as inhibition of calcium ionophore A23187 stimulated LTC4 release preincubated with compound for 4 hrs followed by calcium ionophore stimulation and measured after 15 mins by competitive immunoassays EIA analysis
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 390.89, ALogP 4.32, HBA 2, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): Cc1cn(-c2cc(C(=O)Nc3cccc(-c4cn(-c5ccc(S(N)(=O)=O)cc5)nn4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: ASLKUYWDHKBXJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 567.55, ALogP 4.35, HBA 8, HBD 2, PSA 137.79, QED 0.31
Compound (SMILES): CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3c2CCCC3)C1
InChIKey: YVCOPUPWDKEPBL-CQSZACIVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of TNF-alpha secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 406.45, ALogP 4.25, HBA 5, HBD 2, PSA 61.28, QED 0.8
Compound (SMILES): O=Cc1cc(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)c2ccccc2c1O
InChIKey: LKMAIUASYOEMFS-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 400.37, ALogP 1.57, HBA 7, HBD 3, PSA 150.73, QED 0.55
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1I
InChIKey: GMAPLQMGEFYTNO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal His6-tagged human KIT T670I mutant (551 to 934 residues) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 547.36, ALogP 4.42, HBA 5, HBD 2, PSA 88.39, QED 0.23
Compound (SMILES): CC1(c2ccn3c(-c4cccc(N[C@H]5CNC[C@@H]5F)n4)cnc3c2)CC1
InChIKey: LVDGPLKQEUXHAV-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 351.43, ALogP 3.17, HBA 5, HBD 2, PSA 54.25, QED 0.76
Compound (SMILES): COc1cc(Nc2ncc3c(C)cc(=O)n(C4CCCC4)c3n2)cc(OC)c1OC
InChIKey: AKEOPJMQDNOIPR-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.47, ALogP 3.98, HBA 8, HBD 1, PSA 87.5, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccccc1S(=O)(=O)NC(=O)c1cc(C(=O)O)ccn1
InChIKey: UWIQCBZMFVYBOY-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured immediately by fluorescence polarization assay
Measurement: IC50 = 21230 nM (pChEMBL 4.670000076293945)
Descriptors: MW 375.36, ALogP 1.02, HBA 6, HBD 3, PSA 142.53, QED 0.64
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12
InChIKey: QXYRGBPWPCPCOL-AFYYWNPRSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 347.42, ALogP 1.36, HBA 4, HBD 5, PSA 114.45, QED 0.28
Compound (SMILES): Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCCC(F)c1ccc(Cl)cc1
InChIKey: YQWFKLQPKYCJDE-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged full-length recombinant human PIK3CD/PIK3R1 extracted from baculovirus expression system incubated for 1 hr by FRET assay
Measurement: IC50 > 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 455.9, ALogP 4.91, HBA 5, HBD 2, PSA 85.31, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)nn2)cc1
InChIKey: MMOWONSOOZTPRY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 521.91, ALogP 4.51, HBA 6, HBD 2, PSA 119.97, QED 0.4
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)O)ccc1Br
InChIKey: FDTLKFQJLBLWCF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human PDHK4 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 404.67, ALogP 3.91, HBA 3, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2C2CCN(CCO)CC2)n1
InChIKey: ZGDFKJDTBBCIQY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-luc fused BRD4-BD1 in HEK293T cells using NanoGlo substrate as substrate incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 565.64, ALogP 6.88, HBA 7, HBD 1, PSA 76.3, QED 0.25
Compound (SMILES): C[C@]12CC[C@H](c3ccccc3)C[C@H]1CC[C@@H]2O
InChIKey: IFQWQWTWINRFHD-FZKCQIBNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 230.35, ALogP 3.73, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCO)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2[C@@H](C)O)cc1
InChIKey: FJAFHKKVYQCBAO-PONZHHSRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 725.04, ALogP 2.4, HBA 7, HBD 7, PSA 163.71, QED 0.1
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(Cl)c(F)c1
InChIKey: LKDOWSPCKCDOKP-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: Inhibition of mouse TRPC4 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 502.9, ALogP 3.49, HBA 7, HBD 1, PSA 82.05, QED 0.52
Compound (SMILES): O=C1CCCc2cc(C(=O)CSc3nc(C(F)(F)F)cc(=O)[nH]3)ccc2N1
InChIKey: XPDYYZNYLJVQKE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged recombinant ARK1C4 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 397.38, ALogP 3.04, HBA 5, HBD 2, PSA 91.92, QED 0.47
Compound (SMILES): OB1OCCc2ccc(NC(=S)Nc3ccc(F)cc3)cc21
InChIKey: QOEVBYIZPGXVHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 151.4 nM (pChEMBL 6.820000171661377)
Descriptors: MW 316.17
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cc(C(C)C)cccc2=O)cc1
InChIKey: AZPHVOGLXCADAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA-VII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 318.39, ALogP 3.25, HBA 4, HBD 0, PSA 60.44, QED 0.81
Compound (SMILES): O=c1cccccc1OCc1cccc2ccccc12
InChIKey: FCORLBPXKDJTIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA-VII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 262.31, ALogP 3.78, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@@H]2CCOC2)c1
InChIKey: WBSQJZRUQPOLEG-OKEQGEBHSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Binding affinity to Integrin alphaVbeta5 (unknown origin)
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 497.61, ALogP 4.21, HBA 6, HBD 2, PSA 83.92, QED 0.51
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1cc2[nH]ccc2cc1Cl
InChIKey: ZJPUSKBFLQMYJU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human full length Nurr1 heterodimer transfected in HEK293T cells cotransfected with pFR-Luc-DR5 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 321.77, ALogP 4.62, HBA 2, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): Cc1nc(C(=O)NCc2cccnc2)cnc1OCC(F)(F)c1cc(Cl)ccn1
InChIKey: YPXUKPNZQTWCRR-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: O15399
Assay: Negative allosteric modulation of human GluN1/GluN2D expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.82, ALogP 3.33, HBA 6, HBD 1, PSA 89.89, QED 0.63
Compound (SMILES): C=CC(=O)N1CCc2c(ncnc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: BMUSKHUHESQMIP-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of human recombinant N-terminal GST-tagged CDK13/N-terminal FLAG and C-terminal His-tagged Cyclin K expressed in HEP Sf9 cells using ATP as substrate measured after 60 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 415.89, ALogP 1.69, HBA 8, HBD 1, PSA 96.37, QED 0.74