lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(-c4ccc(OC(F)F)nc4)c3Cl)CC2=O)CCS1(=O)=O
InChIKey: GIRFFPCRVUPHFZ-HMFCALDFSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum Plasmepsin X using Dabcyl-GSMLEVENDAEG-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every 2 mins for 30 mins by FRET assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 526.99, ALogP 3.94, HBA 6, HBD 2, PSA 112.45, QED 0.61
Compound (SMILES): COc1cccc(Cn2c(C(=O)N3CCc4cc(OC)c(OC)cc4C3)cc3cc(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)ccc32)c1
InChIKey: SBLMCVHTIXHAJA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 1858 nM (pChEMBL 5.730000019073486)
Descriptors: MW 686.21, ALogP 8.49, HBA 6, HBD 1, PSA 82.03, QED 0.17
Compound (SMILES): C1=NC=NC1CCCc1ccccc1
InChIKey: KHUCGROKBFLHSV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 34994.52 nM (pChEMBL 4.460000038146973)
Descriptors: MW 186.26, ALogP 2.49, HBA 2, HBD 0, PSA 24.72, QED 0.69
Compound (SMILES): O=C(CNC12CC3CC(C1)CC(NC(=O)C14CC5CC(CC(C5)C1)C4)(C3)C2)N1Cc2ccccc2C1
InChIKey: SMHKZCGIWWLLMY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 487.69, ALogP 4.54, HBA 3, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)C(=O)NCCCCCCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: ZWYZLHQIBDNFFL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 63.42 nM (pChEMBL 7.199999809265137)
Descriptors: MW 669.71, ALogP 6.67, HBA 8, HBD 2, PSA 115.44, QED 0.21
Compound (SMILES): O=C(O)C[C@@]1(O)C[C@@H](Cc2ccc(Cl)cc2Cl)OC1=O
InChIKey: KKXUSHZRSSIEGQ-RNCFNFMXSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Binding affinity to rat ACLY assessed as inhibition constant measured after 20 mins
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 319.14, ALogP 2.06, HBA 4, HBD 2, PSA 83.83, QED 0.83
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCc1cn([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)nn1
InChIKey: YYXGVBSEOCIEBK-HMAILUFVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 353.3 nM (pChEMBL 6.449999809265137)
Descriptors: MW 576.65, ALogP 2.75, HBA 11, HBD 4, PSA 140.35, QED 0.21
Compound (SMILES): O=C(NC1CCCC1C(=O)NCc1ccccc1OC(F)(F)F)c1cc(Cl)c(O)c(Cl)n1
InChIKey: VLNGVSVXODZKFD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 492.28, ALogP 4.21, HBA 5, HBD 3, PSA 100.55, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c2cc(N)ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HGBJQFBJSTUQOF-VLGXOXMCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 864.01, ALogP 0.09, HBA 10, HBD 12, PSA 320.98, QED 0.04
Compound (SMILES): Cn1c(-c2cc3cccc(OCCc4cnn[nH]4)c3n2CC2CC2)nc2cc3c(nc21)CCN(C[C@H](N)CF)C3=O
InChIKey: LDAFREJPMJXRPV-LJQANCHMSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of human PAD4 using BAEE as substrate preincubated with enzyme for 30 mins followed by substrate addition for 90 mins and later incubated with phenyl glyoxal for 30 mins by RFMS assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 557.63, ALogP 3.03, HBA 9, HBD 2, PSA 132.77, QED 0.27
Compound (SMILES): CNc1cc(Nc2cccn([C@H]3CC[C@@H](OC)CC3)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn12
InChIKey: RWTRNTPHYFRFAB-YNVMFWSZSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human PBMC cells assessed as IL-12 induced phosphorylation of STAT4 level
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 495.58, ALogP 2.71, HBA 10, HBD 3, PSA 123.81, QED 0.44
Compound (SMILES): CNC(=O)[C@@]1(N)CCCN(c2cnc(-c3cccc(F)c3)cc2Cn2cnc3c(N)ncnc32)C1
InChIKey: IPRSLMKMBHEPBF-XMMPIXPASA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 in human CGTH-W-1 cells assessed as reduction in H3K36me2 level incubated for 72 hrs by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 475.53, ALogP 1.7, HBA 9, HBD 3, PSA 140.87, QED 0.4
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1C[C@H](c2ccc(CNCC3CCC3)cc2)[C@@H](O)[C@H]1O
InChIKey: SSEUTVLJEZDJNA-DWIQEWEKSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 486.41, ALogP 3.12, HBA 7, HBD 4, PSA 109.22, QED 0.43
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(C)cc1Cl
InChIKey: LFZGTDUKULQXJT-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at CLuc-tagged human GPR27 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 414.91, ALogP 5.01, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCOCC5)c(F)c4)n3)s2)CC1
InChIKey: VATYWFAGGVOALR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 626.76, ALogP 5.65, HBA 9, HBD 1, PSA 100.55, QED 0.27
Compound (SMILES): CCN1CCN(c2ccc(Nc3nc(-n4nc(N)c5ccccc54)c4cc[nH]c4n3)cc2)CC1
InChIKey: OIBBLDHSOZFJLV-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 453.55, ALogP 3.76, HBA 8, HBD 3, PSA 103.92, QED 0.37
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS(=O)(=O)CCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@@H](O)[C@H]1O
InChIKey: NTRJEEUVASCLPY-SCFUHWHPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal hexa-histidine tagged recombinant SARS-CoV-2 nsp14 RNA cap N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins by filter binding assay based liquid scintillation counter analysis
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 566.54, ALogP -0.56, HBA 12, HBD 4, PSA 199.62, QED 0.27
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1cc(C)cc(C)c1
InChIKey: BOONQMFXDYTUQF-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 448.55, ALogP 3.18, HBA 8, HBD 1, PSA 89.98, QED 0.45
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NC4CCCC4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: QNDAYXSCYXLLNB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 540.06, ALogP 6.01, HBA 7, HBD 2, PSA 97.84, QED 0.3
Compound (SMILES): COc1ccc(CC2C(C)(C)CCCC2(O)C(F)(F)F)cc1
InChIKey: MPCGVHFDSOBCBT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 316.36, ALogP 4.36, HBA 2, HBD 1, PSA 29.46, QED 0.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](C)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: XLTQPNPTUSGONE-IBPBQSEHSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1812.04
Compound (SMILES): Clc1cccc(COc2ccccc2CNCc2ccncc2)c1
InChIKey: YRYYIHISROZCQD-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.84, ALogP 4.6, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: RAPVGKNPGKNLOK-LXZQIRDNSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 991 nM (pChEMBL 6)
Descriptors: MW 1475.85
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2ncnc3sccc23)cc1
InChIKey: GEXVCWZVDXFFAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.43, ALogP 2.69, HBA 6, HBD 1, PSA 75.19, QED 0.79
Compound (SMILES): Cn1cc(Cl)c[n+]1C
InChIKey: SZSSZCNINLAHSY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 131.59, ALogP 0.5, HBA 1, HBD 0, PSA 8.81, QED 0.45
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)NCc1ccccc1
InChIKey: QZHQVJPLNNCTRW-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 542.07, ALogP 3.54, HBA 7, HBD 6, PSA 140.3, QED 0.14
Compound (SMILES): COc1cccc(-n2c(=O)c(C(=O)Nc3ccc(-c4nc(-c5ccnc(N6CC(OC)C6)c5)cnc4N)nc3)c(C)n2C)c1
InChIKey: KWEVUCIJYUXNQY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin)
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 593.65, ALogP 3.08, HBA 12, HBD 2, PSA 155.31, QED 0.27
Compound (SMILES): CN(C)[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(-c4ccc(F)cc4F)c3Cl)CC2=O)C1
InChIKey: AICIOOZJCRMIFK-AQKDONEWSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum Plasmepsin X using Dabcyl-GSMLEVENDAEG-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every 2 mins for 30 mins by FRET assay
Measurement: IC50 = 2265 nM (pChEMBL 5.639999866485596)
Descriptors: MW 446.93, ALogP 4.35, HBA 3, HBD 2, PSA 59.43, QED 0.73
Compound (SMILES): Cn1ncc2c(NC34CC(c5ccccc5)(C3)C4)nc(NCC3(N)CC3)nc21
InChIKey: YYXNUDAPGCXDIX-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 375.48, ALogP 2.55, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): CN(C(=O)OCc1ccccc1)C1CCCc2ccc(N3CCN(C4CCCCC4)CC3)cc21
InChIKey: AKBDOVCBXHGQLL-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma 2 receptor/TMEM97 in rat PC-12 cells assessed as inhibition constant in the presence of (+)-pentazocine by competition binding assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 461.65, ALogP 5.79, HBA 4, HBD 0, PSA 36.02, QED 0.56
Compound (SMILES): O=C(Nc1cccc2ncn(C3(c4ccccc4F)CC3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: ORMWHZIHJJKVPV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 484.31, ALogP 5.34, HBA 5, HBD 2, PSA 84.22, QED 0.41
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(N)cc(-c4cnc5c(c4C)NCCO5)cc3n1)CN(C)CC2
InChIKey: FCHXKYDDXPTBDH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 483.58, ALogP 4.13, HBA 9, HBD 3, PSA 110.45, QED 0.37
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)CCC)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: LPPJOBNRNMKKHG-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 425.45, ALogP 1.52, HBA 10, HBD 3, PSA 148.84, QED 0.49
Compound (SMILES): COc1ccc(Nc2nccc(C(=O)Nc3cnccc3-c3ccccc3)n2)cc1
InChIKey: WQUSEPBJMLQZJS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 397.44, ALogP 4.54, HBA 6, HBD 2, PSA 89.03, QED 0.5
Compound (SMILES): O=C1c2[nH]nc(-c3ccc(F)c4[nH]c(=O)oc34)c2C(c2cc(Oc3ccccc3)ccc2F)N1CC(F)(F)F
InChIKey: YXHGBDQDRLYMQO-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 542.42, ALogP 5.69, HBA 5, HBD 2, PSA 104.22, QED 0.28
Compound (SMILES): Cn1cncc1C1=CN(c2ncnc3[nH]c(=O)[nH]c23)CCS1
InChIKey: SKLGDFMOCQVDTN-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of wild type PKAc alpha (unknown origin) using CREB KRREILSRRPSYR-biotinylated peptide as substrate incubated for 45 mins in presence of ATP by ELISA
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 315.36, ALogP 0.93, HBA 7, HBD 2, PSA 95.49, QED 0.73
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccc(F)cc2)s1)NO
InChIKey: RBRJZIMEHHQSQY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 65.27 nM (pChEMBL 7.179999828338623)
Descriptors: MW 365.43, ALogP 3.13, HBA 5, HBD 3, PSA 91.32, QED 0.36
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(COC2CC2)ncc1C(=O)Nc1nnc(O[C@@H]2CCOC2)s1
InChIKey: KKMGPHZQLZYUKJ-CQSZACIVSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 503.97, ALogP 3.76, HBA 10, HBD 1, PSA 117.58, QED 0.44
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(C6CCCC6)CC5)o4)cc3OC)nc2N1C1CCCC1
InChIKey: KLLIUCXKASRYDQ-AREMUKBSSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 615.78, ALogP 4.84, HBA 11, HBD 1, PSA 115.99, QED 0.36
Compound (SMILES): CC(C)CC(=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIKey: JQJXTPAQJOEGNU-KKUMJFAQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CL protease using Dabcyl-TSAVLQSGFRK-Glu-EDANS fluorogenic peptide as substrate pre-incubated for 30 mins followed by substrate addition measured for 10 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 489.49, ALogP 1.1, HBA 6, HBD 2, PSA 121.88, QED 0.44
Compound (SMILES): Cc1cccc(F)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1NC1CC1
InChIKey: RNOMITWCSRHRKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 493.56, ALogP 4.39, HBA 7, HBD 3, PSA 85.42, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3nc4cc(C)c(C)cc4[nH]3)[nH]n2)cc1Cl
InChIKey: MRWKCZZBXUWXOH-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.85, ALogP 4.48, HBA 4, HBD 3, PSA 95.69, QED 0.47
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN(C)C)o4)cc3OC)nc2N1C1CCCC1
InChIKey: VIWFGOHUMHLUTJ-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 506.61, ALogP 3.84, HBA 10, HBD 1, PSA 112.75, QED 0.48
Compound (SMILES): CS(=O)(=O)c1cccc2c1CCCN2c1n[nH]c2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)cnc12
InChIKey: JSBRCMQINTZJFM-RUZDIDTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 529.67, ALogP 3.68, HBA 8, HBD 2, PSA 121.1, QED 0.41
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(CNCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: ICNUBYSHVDVUAF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant human BRD3 BD1 (24 to 144 residues) assessed as inhibition constant by fluorescence polarization binding assay
Measurement: Ki = 22.19 nM (pChEMBL 7.650000095367432)
Descriptors: MW 724.26, ALogP 6.29, HBA 8, HBD 3, PSA 121.25, QED 0.1
Compound (SMILES): CCN(CC)CCc1n[nH]c2ccc(OC)cc12
InChIKey: MKZGERMXGVVRAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.46, HBA 3, HBD 1, PSA 41.15, QED 0.85
Compound (SMILES): CN1CCN(c2ccc(-c3nc4ccc(Br)cc4c(=O)[nH]3)cc2)CC1
InChIKey: SWBZSFORFWTXAC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 16080 nM (pChEMBL 4.789999961853027)
Descriptors: MW 399.29, ALogP 3.1, HBA 4, HBD 1, PSA 52.23, QED 0.72
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3ccccc3-c3ccccn3)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIKey: XKXQFHWBGIIKKE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 518.36, ALogP 5.17, HBA 7, HBD 2, PSA 110, QED 0.31
Compound (SMILES): CSc1ccc([C@H](C)NC(=O)[C@H]2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1
InChIKey: TVSWAZJEAZRITM-FPOVZHCZSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 486.65, ALogP 4.94, HBA 7, HBD 1, PSA 75.94, QED 0.39
Compound (SMILES): COc1cccc(-n2nc(NC(=O)Nc3ccc(C)c(S(N)(=O)=O)c3)nc2-c2ccccc2)c1
InChIKey: XQWQFSXGSTZKRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478.53, ALogP 3.54, HBA 7, HBD 3, PSA 141.23, QED 0.39
Compound (SMILES): Cl.Cl.NCC(NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: KQTVDEOSKNCLFA-FVNMCKKKSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1948 nM (pChEMBL 5.710000038146973)
Descriptors: MW 363.45, ALogP 2.41, HBA 6, HBD 3, PSA 92.4, QED 0.62
Compound (SMILES): O=C(Nc1ccc(OCCO)cc1C(=O)NCc1ccccc1OC(F)(F)F)c1cc(Cl)c(O)c(Cl)c1
InChIKey: XOLYGSUKXZIFOT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 559.32, ALogP 5.15, HBA 6, HBD 4, PSA 117.12, QED 0.29
Compound (SMILES): CC[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2Cl)CCN1c1ccc(-c2ccccc2F)cc1C(=O)NCCN
InChIKey: ZJTKOPRUIKVBNH-HXUWFJFHSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 577.02, ALogP 5.59, HBA 4, HBD 2, PSA 78.67, QED 0.36
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cn[nH]c2)cc(C(F)(F)F)c1C#N
InChIKey: HOBMXNSHZYRGAC-QMMMGPOBSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK in human HepG2 cells incubated for 3 hrs by Rapidfire MS analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 307.28, ALogP 2.96, HBA 4, HBD 1, PSA 68.6, QED 0.93
Compound (SMILES): COc1ccc(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)nc2)cc1
InChIKey: ZUGPZHBAUVBFPV-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorescence resonance energy transfer analysis
Measurement: IC50 = 51.84 nM (pChEMBL 7.289999961853027)
Descriptors: MW 555.7, ALogP 3.08, HBA 7, HBD 2, PSA 118.06, QED 0.31
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(N3CCC4(CCN(C(=O)CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)CC3)cc2F)N1CC(F)F
InChIKey: RASJDLFEGKXLIV-LQFKIQTBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in human HEK293 cells incubated for 5 mins by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 854.91, ALogP 5.07, HBA 9, HBD 2, PSA 142.26, QED 0.19
Compound (SMILES): N#CCc1cnc(-c2ccc3c(c2)OCO3)n1-c1ccnc(NC2CCCCC2)n1
InChIKey: OFUMROLKEGKJMS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 402.46, ALogP 3.87, HBA 8, HBD 1, PSA 97.88, QED 0.69
Compound (SMILES): CCOc1ccccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCC3)C[C@H]2CC)c(C(=O)NC2CCN(C)CC2)n1
InChIKey: XUQQHENNINHTJN-HSZRJFAPSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 601.71, ALogP 5.13, HBA 6, HBD 1, PSA 78.01, QED 0.45
Compound (SMILES): CCn1c(C(Cc2ccc(F)cc2)n2ccnn2)c(C)c2cc(Br)ccc21
InChIKey: HURVCSZEPAUJPD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3459.39 nM (pChEMBL 5.460000038146973)
Descriptors: MW 427.32, ALogP 5.29, HBA 4, HBD 0, PSA 35.64, QED 0.43
Compound (SMILES): Cc1ccc2cnn(CC(=O)N[C@@H](C)c3ccc(Cl)cc3)c(=O)n12
InChIKey: IBMTVEQKJNHAPN-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 344.8, ALogP 2.34, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(C=C5CCNCC5)c(C(F)(F)F)c4)c(F)c3)c2cc1OC
InChIKey: BVBJIULIEXQGLM-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 596.58, ALogP 7.61, HBA 6, HBD 3, PSA 93.74, QED 0.19
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NP(=O)(O)OC[C@@H]1C[C@H](O)[C@H](n2cnc3c(N)ncnc32)O1
InChIKey: ATWLNPAQYPTPKC-GNCHJCHSSA-N
Target: threonine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8IIA4
Assay: Inhibition of Plasmodium falciparum Threonyl tRNA synthetase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 431.35, ALogP -2, HBA 12, HBD 6, PSA 220.96, QED 0.26
Compound (SMILES): Cl.OC[C@H]1N[C@H](CCCCCCCc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: BVYLNHGYZFTSHE-IIMWHLQWSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of coffee beans alpha-galactosidase assessed as reduction of p-nitrophenol release using p-nitrophenyl glycoside as substrate by spectrophotometric analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 307.43, ALogP 1.62, HBA 4, HBD 4, PSA 72.72, QED 0.52
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4c(c3)c3ccccc3c(=O)n4C)ccc2[nH]1
InChIKey: CCTWWXZPDOYAIL-KRWDZBQOSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of C-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using biotin-H3K27ace as substrate incubated for 45 mins by alpha screen assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 465.56, ALogP 4.8, HBA 5, HBD 2, PSA 83.02, QED 0.37
Compound (SMILES): CC(C)c1cc(N[C@H]2C[C@H](O)C2)n2nccc2n1
InChIKey: HYMUXVGEHNRZNG-MGCOHNPYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 246.31, ALogP 1.79, HBA 5, HBD 2, PSA 62.45, QED 0.87
Compound (SMILES): COc1cc2c(C(=O)N3CCOCC3)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: PSTVKQSVPGWGJV-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 437.5, ALogP 2.55, HBA 7, HBD 0, PSA 73.24, QED 0.61
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1cccc(C)n1
InChIKey: FAMXOEFEIFTUNL-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 435.51, ALogP 2.27, HBA 9, HBD 1, PSA 102.87, QED 0.46
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1c(-c2cccs2)nc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: JNXPMCXJWNUNKA-KPAZRMRSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of CGS2168 from recombinant human A2AAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 585.88, ALogP 4.39, HBA 9, HBD 3, PSA 96.09, QED 0.24
Compound (SMILES): O=c1nc2n(CC(O)C(O)C(O)C(O)CO)c3cc(Cl)c(Cl)cc3nc-2c(=O)[nH]1
InChIKey: LHNVPCMZPVIZRT-UHFFFAOYSA-N
Target: HAT1/Rbap46 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16576
Assay: Inhibition of C-terminal FLAG tagged full length human HAT1/Rbap46 transfected in HEK293F cells using histone H4 peptide as substrate and 4-pentynoyl-CoA as cofactor preincubated for 10 mins followed by 4-pentynoyl-CoA addition and measured after 1 hr by amplex red dye based fluorescence analysis
Measurement: IC50 = 62600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 447.23, ALogP -1.67, HBA 10, HBD 6, PSA 181.79, QED 0.24
Compound (SMILES): COc1cc(OC)cc(-c2cc(-c3cc(OC)cc(OC)c3)ncn2)c1
InChIKey: FHRJAVCXAUNBBO-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 352.39, ALogP 3.85, HBA 6, HBD 0, PSA 62.7, QED 0.67
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(OC)c(C#N)c2)[C@@H](O)[C@H]1O
InChIKey: ZTSMMYJPTKWLLM-NVQRDWNXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV 2 nsp14 N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins in presence of SAM by liquid scintillation counter analysis
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 475.49, ALogP -0.65, HBA 12, HBD 4, PSA 184.51, QED 0.34
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)N[C@H]4CCN(Cc5ccc(C#N)cc5)C[C@@H]4F)cn3)CC2)cc1
InChIKey: LEUSDRGCPVXECX-VMPREFPWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 583.66, ALogP 4.04, HBA 7, HBD 1, PSA 115.63, QED 0.4
Compound (SMILES): N#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cnc4c(N5CCCc6ncccc65)n[nH]c4n3)CC1)C2
InChIKey: FLNDVCKXMCNOMK-XMMPIXPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 477.58, ALogP 3.55, HBA 8, HBD 2, PSA 123.64, QED 0.45
Compound (SMILES): CCCCCCCC[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: BDXQHNAOTYGITN-NBCYFHGJSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 430.72, ALogP 7.43, HBA 2, HBD 2, PSA 40.46, QED 0.31
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)(C)C
InChIKey: OQRQQUMOBIHZMG-VWYCJHECSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 286.37, ALogP 0.27, HBA 5, HBD 2, PSA 92.86, QED 0.72
Compound (SMILES): COc1c(C(=O)N2CC[C@H](O)[C@H](N)C2)ccc2nc(-c3cn(CC4CC4)c4ccccc34)n(C)c12.Cl
InChIKey: VMDQARZDMAECAE-ZOLWKPHLSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) in presence of 2 mM Ca
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 473.58, ALogP 3.15, HBA 7, HBD 2, PSA 98.54, QED 0.46
Compound (SMILES): Cn1ncc2c(NC3CC3)nc(NCC(N)c3ccccc3)nc21
InChIKey: SWOMPSKWOYBYJZ-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 323.4, ALogP 2.05, HBA 7, HBD 3, PSA 93.68, QED 0.64
Compound (SMILES): COc1cc(COC(=O)n2ncc3cc(-c4cnc(Cl)c(NS(=O)(=O)c5ccccc5)c4)cnc32)c([N+](=O)[O-])cc1OC
InChIKey: CNACGENUHFPUCA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 625.02, ALogP 5.06, HBA 12, HBD 1, PSA 177.67, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: IAECQFMMXMOKGS-QAETUUGQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21(DE3) cells using DABCYL-KTSAVLQSGFRKM-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 6.23 nM (pChEMBL 8.210000038146973)
Descriptors: MW 452.55, ALogP 0.74, HBA 6, HBD 3, PSA 133.91, QED 0.47
Compound (SMILES): COc1ccc(SC2=C(O)C(=O)c3cccc(O)c3C2=O)cc1
InChIKey: RHVYWAVCBNJYSK-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.35, ALogP 3.34, HBA 6, HBD 2, PSA 83.83, QED 0.9
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Nc1ncccn1
InChIKey: PTVOEYCSPJKCPJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 419.47, ALogP 1.95, HBA 9, HBD 1, PSA 115.55, QED 0.36
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(C(=O)NC6CC6)c5)cc24)CCCCC3)C1
InChIKey: YIZDTQHXIMTEOM-FYZYNONXSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 441.58, ALogP 4, HBA 5, HBD 2, PSA 84.14, QED 0.6
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCC[C@H](C(=O)NCc5cc6cc(Cl)ccc6[nH]5)C4)ncnc3n2)cc1F
InChIKey: OWFSUGXKSDDWTL-KRWDZBQOSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 518, ALogP 4.93, HBA 6, HBD 2, PSA 91.73, QED 0.34
Compound (SMILES): C[C@@H](CC(=O)O)c1ccc(OCc2ccc3c(-c4cc(F)c(O)cc4F)nn(C4CCCC4)c3c2)cc1
InChIKey: MBJBHFVPUJASNI-KRWDZBQOSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1 expressed in CHO-K1 cells co-expressing Galpha-16 assessed as change in intracellular calcium concentration incubated for 30 mins in presence of chemerin-9 by FLIPR calcium 5 assay
Measurement: IC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 506.55, ALogP 6.96, HBA 5, HBD 2, PSA 84.58, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccc(OC(C)(C)C)cc5)cc4)ccc3[nH]1)CC2
InChIKey: KTGFOELYZZDOLL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 603.72, ALogP 7.48, HBA 5, HBD 2, PSA 92.89, QED 0.2
Compound (SMILES): CSc1ccc(CNC(=O)C2CCN(c3ncnc4nn(-c5ccc(C(F)(F)F)cc5)cc34)C2)cc1
InChIKey: USHRJUAYWFFMMJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 512.56, ALogP 4.7, HBA 7, HBD 1, PSA 75.94, QED 0.38
Compound (SMILES): CNc1ncc2cc(-c3cc(Br)ccc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QHGBYRNKDSLEHW-YGUOUDRMSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of full length NanoLuc fused SIK1 (unknown origin) transfected in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 480.75, ALogP 2.62, HBA 8, HBD 2, PSA 104.29, QED 0.59
Compound (SMILES): Cc1ccc(NCCC[C@@H]2CCCN3CCCC[C@H]23)c2c(=O)c3ccccc3oc12
InChIKey: PLFDOJBDYAWUKJ-DENIHFKCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau (unknown origin) aggregation expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 404.55, ALogP 5.71, HBA 4, HBD 1, PSA 45.48, QED 0.44
Compound (SMILES): Cc1cc(-c2c(-c3ccncc3)n[nH]c2C)cc(C)c1N1CCC2(CCS(=O)(=O)CC2)C1
InChIKey: SUGCEZPYEXSKJD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 (unknown origin)
Measurement: IC50 = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 450.61, ALogP 4.47, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): COc1cc(C(=O)O)cc2c1nc(CN1CCN(c3cccc4c3O[C@@](C)(c3ccc(Cl)cc3F)O4)[C@H]3CC[C@@H]31)n2C[C@@H]1CCO1
InChIKey: IWGQDTBPTGGMKA-FVTUMQTBSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP accumulation by HTRF method
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 649.12, ALogP 5.82, HBA 9, HBD 1, PSA 98.52, QED 0.25
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C#N)cc(-c3ccc(Oc4ccccc4)cc3)c2)cc1
InChIKey: OWAWSYFTNBMFOX-AATRIKPKSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 444.53, ALogP 6.92, HBA 3, HBD 1, PSA 62.12, QED 0.31
Compound (SMILES): COc1cc(COc2ccc(C(=O)Nc3ccc4[nH]ncc4c3)cc2)cc(OC)c1OC
InChIKey: PYSAFYJPHLKCOX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate incubated for 50 mins by spectrofluorimetric analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 433.46, ALogP 4.42, HBA 6, HBD 2, PSA 94.7, QED 0.43
Compound (SMILES): NS(=O)(=O)Nc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1F
InChIKey: CCZQAGZXXJOARD-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using cGAMP as substrate assessed as inhibition of cGAMP hydrolysis preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by AMP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 348.36, ALogP 1.27, HBA 4, HBD 3, PSA 117.94, QED 0.66
Compound (SMILES): CC(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: DWOKCNQEXSKNLD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 cells using ZMAL as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 208.22, ALogP 0.44, HBA 3, HBD 3, PSA 78.43, QED 0.5
Compound (SMILES): O=C(CCCCCNc1cc(N2CCCCCC2)nc(-c2ccccn2)n1)NO
InChIKey: CIZIYDVXUWAXOP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 398.51, ALogP 3.4, HBA 7, HBD 3, PSA 103.27, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(C(=S)SCC(=O)Nc3nc4ccc(S(N)(=O)=O)cc4s3)CC2)cc1
InChIKey: DLIQSOMUXNBLBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 958.3 nM (pChEMBL 6.019999980926514)
Descriptors: MW 537.71, ALogP 2.73, HBA 9, HBD 2, PSA 117.86, QED 0.46
Compound (SMILES): Cc1ccc(CNc2nc(NCCN)nc3c2cnn3C)cc1Cl
InChIKey: LIYZGUQEQIYOLE-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 1653 nM (pChEMBL 5.78000020980835)
Descriptors: MW 345.84, ALogP 2.31, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: PIBOSMWVYTUUIX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 553.02, ALogP 5.89, HBA 9, HBD 2, PSA 123.87, QED 0.23