lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1.Cl
InChIKey: XAAOHMIKXULDKJ-IZXJIOGHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant human FAP extracted from S2 cells immobilized on plate surface using specific antibody assessed as inhibition constant measured after 2 hrs incubation by DNA-linked Inhibitor Antibody Assay (DIANA)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 511.58, ALogP 0.84, HBA 12, HBD 2, PSA 162.51, QED 0.18
Compound (SMILES): CCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1
InChIKey: MQQWNECSKBNWGH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 526.68, ALogP 4.06, HBA 8, HBD 3, PSA 135.72, QED 0.38
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)cc2)c2c(N)noc2n1
InChIKey: VTNMJOKOBBKUDO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 520.18 nM (pChEMBL 6.28000020980835)
Descriptors: MW 441.41, ALogP 5.75, HBA 5, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C2(C)COC2)c1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: IHHGPZLOCCLXRX-UEXGIBASSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 554.67, ALogP 2.75, HBA 10, HBD 2, PSA 119.84, QED 0.41
Compound (SMILES): Cn1cc(Oc2cc(C(=O)Nc3ccc(F)cn3)ncc2C(F)F)cn1
InChIKey: QCJOIGCDEQRJKS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.3, ALogP 3.33, HBA 6, HBD 1, PSA 81.93, QED 0.75
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(F)c(Cl)c1)N1C(=O)c2cccnc2C1=O
InChIKey: LPUJLXKJXKROKT-QMMMGPOBSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 347.73, ALogP 2.5, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C)c2-c2ccc(C#N)cc2)cc1
InChIKey: VVYWNFRVQAXWLB-QFIPXVFZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 421.55, ALogP 4.62, HBA 5, HBD 1, PSA 70.87, QED 0.52
Compound (SMILES): C#CCO/N=C/C1=C/[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)[C@@H](OC(=O)CCC)C1
InChIKey: KJKOOKQPZDYVLM-OKELFKBTSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in PMA-stimulated human THP-1 cells assessed as reduction in cGAMP-induced INF-gamma release pre-stimulated with PMA for 48 hrs followed by compound addition for 1 hrs and measured after 24 hrs of cGAMP addition by ELISA
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 661.7, ALogP 1.94, HBA 14, HBD 1, PSA 185.85, QED 0.07
Compound (SMILES): COc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cccc(S(C)(=N)=O)c1
InChIKey: BHNWOTFPXRMIFG-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of Nav1.8 (unknown origin) over expressed in HEK cells assessed as reduction in deltamethrin-stimulated channel activation by FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 483.44, ALogP 5.33, HBA 6, HBD 2, PSA 101.37, QED 0.46
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CNC2)ccc1C)n1cccc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: OTMRVGMZFOGWSN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 3CL protease assessed as dissociation constant by SPR analysis
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 504.64, ALogP 5.1, HBA 7, HBD 3, PSA 83.87, QED 0.28
Compound (SMILES): OCC1OCCc2ccsc21
InChIKey: DSWHDFCFTHHRBV-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 170.23, ALogP 1.35, HBA 3, HBD 1, PSA 29.46, QED 0.69
Compound (SMILES): CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1C[C@@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIKey: NDAVMCQQLNBUMQ-LVOGVZGLSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to Avi-tagged Cyclophilin A (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1755 nM (pChEMBL 5.760000228881836)
Descriptors: MW 712.92, ALogP 5.86, HBA 10, HBD 2, PSA 127.68, QED 0.24
Compound (SMILES): COc1nc(O)c(C(=O)[C@H](C)C[C@H](C)[C@@H](Cl)CCl)c(O)c1OC
InChIKey: OVULNOOPECCZRG-YIZRAAEISA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.24, ALogP 3.2, HBA 6, HBD 2, PSA 88.88, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CN)c1c[nH]c2ccc(OC)cc12)c1nc(-c2ccc(C(C)(C)C#N)cc2)c[nH]1
InChIKey: GBFWKJIESRSNIU-BVAGGSTKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 512.66, ALogP 5.46, HBA 5, HBD 4, PSA 132.61, QED 0.21
Compound (SMILES): CCOc1ccc(Oc2ccc(C(=O)/C=C/c3cc(O)c(O)c(Br)c3Br)cc2)cc1
InChIKey: CEFMFFITHQUXKR-LFYBBSHMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Allosteric inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 = 1061 nM (pChEMBL 5.96999979019165)
Descriptors: MW 534.2, ALogP 6.71, HBA 5, HBD 2, PSA 75.99, QED 0.2
Compound (SMILES): OCCOCCNc1cc(-c2cccc(O)c2)nc2c(-c3ccccc3)cnn12
InChIKey: XFIIGNSGWNKNIR-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 390.44, ALogP 3.19, HBA 7, HBD 3, PSA 91.91, QED 0.4
Compound (SMILES): CN(C)CCNc1cc(-c2ccccc2)nc2c(-c3ccccc3)cnn12
InChIKey: XGZGRSCJKCEUBV-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 357.46, ALogP 4.04, HBA 5, HBD 1, PSA 45.46, QED 0.57
Compound (SMILES): C[n+]1cc(Br)ccc1/C=N/O.[I-]
InChIKey: HGZSUKFXSKEVTH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 216.06, ALogP 1.08, HBA 2, HBD 1, PSA 36.47, QED 0.32
Compound (SMILES): CC(C)(C)OC[C@H](NC(=O)c1cccc(-c2ccc(C(=O)NC3CC3)nc2)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: BFFBCVLRDLSLSX-VWLOTQADSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 603.04, ALogP 5.87, HBA 5, HBD 3, PSA 109.42, QED 0.28
Compound (SMILES): COc1cc(C(=O)O)c(NC(=O)c2ccc(-c3cccc4ccccc34)o2)cc1C
InChIKey: GNIZOFOWPJXMES-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.42, ALogP 5.37, HBA 4, HBD 2, PSA 88.77, QED 0.47
Compound (SMILES): O=C(O)CCCCCCCN1CCC(Oc2ccccc2Cc2ccccc2)CC1
InChIKey: XDCCAVROVJJWSR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as inhibition constant incubated for 4 hrs by competitive binding assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 409.57, ALogP 5.55, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2ccccc2C)cc(-c2nc3ccccc3o2)c1
InChIKey: ULZCQAMOHYGMCW-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R stably expressed in HEK293 cells assessed as inhibition of UDPG-induced cAMP accumulation incubated for 30 mins in presence of forskolin by cAMP-Glo assay
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 400.43, ALogP 4.77, HBA 5, HBD 1, PSA 81.43, QED 0.49
Compound (SMILES): O=C1COc2ccc(-c3cnc4[nH]ccc4c3)nc2N1Cc1ccccc1
InChIKey: VTDCSLKAONWDNH-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 356.39, ALogP 3.55, HBA 4, HBD 1, PSA 71.11, QED 0.61
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCOCc6ccco6)CC5)C4)ccc23)c1
InChIKey: BZTIHPGWDATNJG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 675.29, ALogP 6.87, HBA 7, HBD 2, PSA 94.89, QED 0.13
Compound (SMILES): CCOc1ncc2c(-c3nc4c(F)cc(OC)cc4s3)cc(C)cc2n1
InChIKey: GTQSHOMVJFHRAK-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 369.42, ALogP 4.76, HBA 6, HBD 0, PSA 57.13, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3cc4ccccc4cc3oc2=O)cc1
InChIKey: WNDPTWZQYSGAGH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate by amplex red staining based fluorometric analysis
Measurement: IC50 = 48120 nM (pChEMBL 4.320000171661377)
Descriptors: MW 302.33, ALogP 4.62, HBA 3, HBD 0, PSA 39.44, QED 0.4
Compound (SMILES): CC1(C)CCO[C@H](c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)C1
InChIKey: OOSDQTBTPKQGMK-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 521.7, ALogP 5.56, HBA 6, HBD 2, PSA 83.92, QED 0.4
Compound (SMILES): COc1ccc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2c1
InChIKey: LRMVBIGTJPEQJI-JSGCOSHPSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 327.36, ALogP 2.13, HBA 6, HBD 2, PSA 63.48, QED 0.77
Compound (SMILES): Cc1nc(CNC(=O)NCc2ncnn2-c2ccc3cccnc3c2)n(-c2ccc(Cl)c(F)c2)n1
InChIKey: ZBYDDRQBTCEPIU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR (unknown origin)
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 491.92, ALogP 3.5, HBA 8, HBD 2, PSA 115.44, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2nc(C#Cc3ccc4[nH]c(C)nc4c3)c(C(N)=O)c2NCCN2CCOCC2)c1
InChIKey: XGOZIKXKQDBHCA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal 6-his tagged human wild type FGFR1 (458 to 765 residues) expressed in Escherichia coli BL21 cells using Tyr 04 peptide as substrate incubated for 1 hr by FRET based Z-lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.64, ALogP 2.48, HBA 8, HBD 4, PSA 143.19, QED 0.18
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N6CC(O)C6)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: BIZWPWMNLZQZQL-RGXPITOMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using histone H4/SAM as substrate incubated for 150 mins by AlphaLISA assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 539.43, ALogP 2.42, HBA 9, HBD 4, PSA 133.55, QED 0.3
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)NCCCCCCNc4ncc5c(C)cc(=O)n(C6CCCC6)c5n4)cc3)nc2c1
InChIKey: NHBGNYXOQXDPNW-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 = 462.38 nM (pChEMBL 6.329999923706055)
Descriptors: MW 651.77, ALogP 5.54, HBA 10, HBD 3, PSA 153.12, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCCOCCOCCOCCOCCOCCOCCN[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: NKFQYOKZXCLBFB-CRUJIZBRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 3638.42
Compound (SMILES): Cc1cc(SCc2nnc(-c3ccc(C(F)(F)F)cc3)s2)ccc1OCC#N
InChIKey: WJGAPDVIOWSXEW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey CV-1 cells using fluorescein-C33 coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.47, ALogP 5.73, HBA 6, HBD 0, PSA 58.8, QED 0.48
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1C(F)(F)F
InChIKey: ISPYPHXHEDSXHR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 571.61, ALogP 5.58, HBA 8, HBD 0, PSA 72.2, QED 0.26
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3ncsc3c2)n1
InChIKey: FRAVRILRSGOABT-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 399.48, ALogP 5.78, HBA 7, HBD 1, PSA 83.72, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CC[C@@H]3C[C@H]4CO[C@@H](C(C)C)[C@@]42O3)cc1
InChIKey: OOHWVXCAPBBIKS-PCJCHZHXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Abz-Thr-Ile-Nle-Phe-(p-NO2)-Gln-Arg-NH2 as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by spectrofluorometric assay
Measurement: Ki = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 644.83, ALogP 4.4, HBA 8, HBD 2, PSA 123.63, QED 0.33
Compound (SMILES): COCCCOc1ncc2cc(C)cc(-c3nc4c(Cl)cc(OC)cc4s3)c2n1
InChIKey: VHNHOJHBMZIILS-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 429.93, ALogP 5.29, HBA 7, HBD 0, PSA 66.36, QED 0.37
Compound (SMILES): COc1cc(C(C)(C)CCCCCCN=C=S)cc(OC)c1[C@H]1C=C(CO)[C@H]2C[C@@H]1C2(C)C
InChIKey: LLPCAROHXBWACQ-ZRBLBEILSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 471.71, ALogP 6.71, HBA 5, HBD 1, PSA 51.05, QED 0.16
Compound (SMILES): Cc1ccc(N2CCNCC2)cc1C(=O)NC1(c2cccc3ccccc23)CC1
InChIKey: VGRYIAFQDWWGEQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 385.51, ALogP 3.98, HBA 3, HBD 2, PSA 44.37, QED 0.71
Compound (SMILES): CCNC(=O)c1cn2nc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc2n1C1CCC2(CC1)OCCO2
InChIKey: BKZXNAHNNDDZNZ-AZUAARDMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 542.62, ALogP 2.84, HBA 11, HBD 2, PSA 120.07, QED 0.46
Compound (SMILES): O=C(O)CCCCN1CCC(Oc2ccccc2Cc2ccccc2)CC1
InChIKey: MGOLHFNFZCLTBU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as inhibition constant incubated for 4 hrs by competitive binding assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 367.49, ALogP 4.38, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): O=C(O)c1ccccc1NC1=C(Cl)C(=O)N(c2cccc(Br)c2)C1=O
InChIKey: VOSNMHBAEXKREG-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 21260 nM (pChEMBL 4.670000076293945)
Descriptors: MW 421.63, ALogP 3.58, HBA 4, HBD 2, PSA 86.71, QED 0.74
Compound (SMILES): O=C(CCCCC1CCSS1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: LAPZDXGMCOCHHE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 6354 nM (pChEMBL 5.199999809265137)
Descriptors: MW 476.66, ALogP 5.91, HBA 4, HBD 0, PSA 23.55, QED 0.35
Compound (SMILES): CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc(Br)c2OC2CCCC2)CCC3)c1
InChIKey: LTHJEZLKDXBOEI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 527.44, ALogP 4.59, HBA 6, HBD 3, PSA 117.87, QED 0.51
Compound (SMILES): NCC[C@H](NC(=O)[C@H](CCCCNC(=S)CCCC(=O)O)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: RTVFKNYAHBZDIE-ROUUACIJSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) using Ac-LGKglu-AMC as substrate
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 509.63, ALogP 0.94, HBA 7, HBD 6, PSA 185.87, QED 0.13
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(COC)CCN(CC(=O)N2CCCCC2)CC1
InChIKey: SLDVLGWOEUKMEI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR extracted from CHO cell membranes incubated for 90 mins at pH 7.4 by micro-beta scintillation counting analysis
Measurement: Ki = 430.1 nM (pChEMBL 6.369999885559082)
Descriptors: MW 401.55, ALogP 2.92, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CCC4(CCCCC4)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: JEDQPTWDQFNPEL-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 735.81, ALogP 5.03, HBA 11, HBD 2, PSA 141.2, QED 0.27
Compound (SMILES): CCn1cc(C2CC2)c2c(Cc3ccc(C(F)(F)F)c(C#N)c3)n(C)nc2c1=O
InChIKey: YYRLDLWCNQRCKF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 400.4, ALogP 4.11, HBA 5, HBD 0, PSA 63.61, QED 0.66
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(CN3CCC(c4ccc5c(c4)C(C)(C)c4nc(=O)c6c(Cl)cccc6n4-5)CC3)no2)C(C)C)cc1
InChIKey: PHWQMJWUSGLZNQ-JWDMVXGKSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 874.51, ALogP 8.06, HBA 11, HBD 2, PSA 146.69, QED 0.14
Compound (SMILES): O=C1COc2ccc(-c3cnc4cccnn34)nc2N1Cc1ccccc1
InChIKey: AZNDETWEEVDYBU-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.37, ALogP 2.72, HBA 6, HBD 0, PSA 72.62, QED 0.56
Compound (SMILES): O=C(C1CCNCC1)N1CCC2CC1c1cc(-c3cccc(OC(F)(F)F)c3)ccc12
InChIKey: WIXVSONBRNMVHP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity recombinant human TMEM97 assessed as inhibition constant
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 430.47, ALogP 5.01, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): COC(=O)[C@H](CCNC(=O)[C@H]1C[C@@H](CCc2ccc3cccnc3n2)C1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: HFCDHZAPGJUVNR-PWWKTKHKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin-mediated human SK-MEL-2 cell adhesion to fibronectin incubated with cells for 4 hrs followed by incubation with fibronectin in humidified chamber for 1 hr followed by incubation for overnight at 37 degC by MTT assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 552.7, ALogP 3.54, HBA 7, HBD 2, PSA 127.35, QED 0.35
Compound (SMILES): Cc1cc(C)cc(/N=N/c2cccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C)c2)c1
InChIKey: PFRNUECYCUZURY-RWODXEALSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteosome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 30 mins with compound prepared under dark condition followed by substrate addition and measured after 12 hrs by fluorescence plate reader analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 653.89, ALogP 6.48, HBA 7, HBD 3, PSA 146.16, QED 0.18
Compound (SMILES): O=C(NCCCc1ccc2c(n1)NCCC2)[C@@H]1CCN([C@H](C(=O)O)c2ccccc2)C1
InChIKey: JDWKCGNUQJKHNO-CTNGQTDRSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 422.53, ALogP 2.64, HBA 5, HBD 3, PSA 94.56, QED 0.57
Compound (SMILES): CC(C)(NC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccc(-c2ccco2)c1
InChIKey: STERZDWADJRUNA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXM5
Assay: Inhibition of Pseudomonas aeruginosa IMPDH extracted form Escherichia coli BL21 (DE3)pDIA17 assessed as formation of NADH
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 399.83, ALogP 5.57, HBA 4, HBD 2, PSA 97.41, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(-c3cc4[nH]nc(NC(=O)C(C)C)c4s3)c2)cc1
InChIKey: NFNIVXSOZGBXRR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) pretreated for 10 mins followed by addition of FAM-labeed peptide and ATP as substrate by caliper mobility shift assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 433.54, ALogP 5.84, HBA 4, HBD 4, PSA 98.91, QED 0.32
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2ccc3[nH]ccc3c2)c1
InChIKey: YIPGNXOVGLQAOZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 309.33, ALogP 2.91, HBA 3, HBD 5, PSA 115.53, QED 0.22
Compound (SMILES): O=C(c1cnn2c(O)cc(-c3ccc(Cl)cc3)nc12)N1CCC2(CC1)OCCO2
InChIKey: MYGFRUHMQVBEMT-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.85, ALogP 2.73, HBA 7, HBD 1, PSA 89.19, QED 0.69
Compound (SMILES): COc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: XZYLEBVCNBTCLO-BGYRXZFFSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 646.82, ALogP 7.71, HBA 8, HBD 0, PSA 113.04, QED 0.24
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccccc1OC.O=C(O)C(=O)O
InChIKey: ZLYDKXUYXGSSQE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 315.37, ALogP 3.15, HBA 5, HBD 1, PSA 48.95, QED 0.85
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)cnc2c1[C@](O)(c1ccc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: DWHSVDRTOISJGD-MRXNPFEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 466.77, ALogP 3.94, HBA 6, HBD 1, PSA 72.94, QED 0.59
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(NCCO)cn1)CC1CC1
InChIKey: LDRRHGDZPHJXTG-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 480.59, ALogP 3.34, HBA 6, HBD 3, PSA 111.63, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)no1
InChIKey: QBLCTUDIQMFGIS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 1365 nM (pChEMBL 5.869999885559082)
Descriptors: MW 519.56, ALogP 5.13, HBA 9, HBD 4, PSA 156.43, QED 0.11
Compound (SMILES): COc1cc(CNCCO)nc(Nc2cccc(-c3ccc(-c4ccc5c(c4)OCCC5=O)cc3)c2C)n1
InChIKey: CTMACLVPFVGPNN-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 510.59, ALogP 4.92, HBA 8, HBD 3, PSA 105.6, QED 0.27
Compound (SMILES): CC(=O)N1CC2(CC2C(=O)N[C@@H](CCCCNC(=O)c2c(O)cccc2F)c2ncc(-c3ccc4ccccc4c3)[nH]2)C1
InChIKey: JROORSFDWUQTQV-JKGBFCRXSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 583.66, ALogP 4.7, HBA 5, HBD 4, PSA 127.42, QED 0.2
Compound (SMILES): Cc1cnc(/C=C/C(=O)O)cc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: QHBKJWNXSRBWSC-BQYQJAHWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in HCT-116 cells co-transfected with pFR-Luc measured after 24 hrs by renilla based dual-luciferase report assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 363.5, ALogP 5.81, HBA 2, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1c(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(N)=O)csc1C)C(C)C
InChIKey: WYJIMVHJTLIREK-USBIFTGASA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to EphA4-LBD (unknown origin) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 1518.76
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CC[C@@H](N)C4)n3C)c2-c2ccc(C#N)cc2)cc1
InChIKey: VVYWNFRVQAXWLB-JOCHJYFZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 169.9 nM (pChEMBL 6.769999980926514)
Descriptors: MW 421.55, ALogP 4.62, HBA 5, HBD 1, PSA 70.87, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CC(=O)NCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: KUUZIGILJVUNBX-OCGOKXKXSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) overexpressed in human CCRF-CEM cells assessed as inhibition of ant-CXCR4 PE-antibody binding to receptor preincubated with compound for 45 mins followed by anti-CXCR4 PE-antibody addition and measured after 30 mins by flow cytometry based competitive binding assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 989.11, ALogP -3.31, HBA 12, HBD 16, PSA 422.58, QED 0.03
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(/N=N/c3ccccc3NC(=O)c3ccccc3OC)cc1)CC2
InChIKey: HZWSSEHNRVPHCC-ULDVOPSXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human K562/A02 cells over expressing P-gp assessed as reversal of multi-drug resistance by measuring ADR IC50 measured after 72 hrs by CCK-8 assay
Measurement: IC50 = 15.16 nM (pChEMBL 7.820000171661377)
Descriptors: MW 550.66, ALogP 6.98, HBA 7, HBD 1, PSA 84.75, QED 0.22
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3[nH]c(C4CCC4)nc3C)oc12
InChIKey: JYSBKMOREIKFOJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2604 nM (pChEMBL 5.579999923706055)
Descriptors: MW 555.65, ALogP 7.54, HBA 6, HBD 2, PSA 93.28, QED 0.23
Compound (SMILES): Cc1cc(F)ccc1CS(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: YEBHYBSHXPKIRM-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 503.56, ALogP 5.24, HBA 4, HBD 2, PSA 95.58, QED 0.36
Compound (SMILES): CCn1c(CO)nn(-c2cc3c(cc2F)C(=O)N(c2ccccc2C)C[C@H]3C(C)C)c1=O
InChIKey: KZNQTZTUSLHFKX-SFHVURJKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH by DCIP dye based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 438.5, ALogP 3.39, HBA 6, HBD 1, PSA 80.36, QED 0.66
Compound (SMILES): CNC(=O)[C@@H]1C/C=C/CCNc2cncc(c2)C(=O)N2CC3(CC3)C[C@@H]2CC(=O)N(C)[C@H](Cc2ccc(Cl)cc2Cl)C(=O)N1
InChIKey: AVPPWZUMLAYZMH-BEVGCMNFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 641.6, ALogP 3.84, HBA 6, HBD 3, PSA 123.74, QED 0.44
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2nn(-c3cnn(C(C)C)c3)c3c2CCN(Cc2ccccc2)C3=O)c1
InChIKey: VSTJEUDCVJZJHH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 1121.8 nM (pChEMBL 5.949999809265137)
Descriptors: MW 496.57, ALogP 4.3, HBA 7, HBD 1, PSA 102.12, QED 0.38
Compound (SMILES): CCc1c(C(=O)NNC(=O)C(O)c2cc(F)cc(F)c2)ccc(O)c1C
InChIKey: SSNAPUUWBPZGOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 364.35, ALogP 2.04, HBA 4, HBD 4, PSA 98.66, QED 0.62
Compound (SMILES): CCOc1cc(C(=O)Nc2cccc(F)c2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: WOHINMKYUYBSIU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 398.39, ALogP 2.84, HBA 6, HBD 3, PSA 105.48, QED 0.42
Compound (SMILES): Cc1cc2[nH]c(=O)c(N)c(-c3ccc(F)c4[nH]ncc34)c2nc1C#CC(C)(C)O
InChIKey: XLRGLZZRFWIQQB-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 391.41, ALogP 2.62, HBA 5, HBD 4, PSA 120.68, QED 0.37
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(Oc4cccc(COc5cc(Cl)c6occc6c5)n4)CC3)n(C[C@@H]3CCO3)c2n1
InChIKey: KRWLFGLSWBMMGO-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 604.06, ALogP 5.34, HBA 10, HBD 1, PSA 124.97, QED 0.22
Compound (SMILES): COc1cc(-c2nc3c(c(Nc4ccc5nc(C)cc(N)c5c4)n2)COC3)cc(OC)c1OC
InChIKey: BGXQWHGHIYOCME-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 459.51, ALogP 4.38, HBA 9, HBD 2, PSA 113.64, QED 0.43
Compound (SMILES): CC(C)C(=O)Nc1n[nH]c2cc(-c3cccc(NC(=O)Nc4cccc(Cl)c4)c3)sc12
InChIKey: AGMZGLSKMPYLJR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) pretreated for 10 mins followed by addition of FAM-labeed peptide and ATP as substrate by caliper mobility shift assay
Measurement: IC50 = 203.7 nM (pChEMBL 6.690000057220459)
Descriptors: MW 453.96, ALogP 6.18, HBA 4, HBD 4, PSA 98.91, QED 0.29
Compound (SMILES): CCn1c(N[C@H]2C[C@@H](NC(=O)c3ccccc3OC)C2)nc(C2CC2)c(Cl)c1=O
InChIKey: YWTMTKXPWYUXLS-OKILXGFUSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of TEV protease cleavable N-terminal His6/Thioredoxin-tagged human recombinant PDE7A1 (47 to 482 residues) expressed in baculovirus-infected Sf21 cells using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 416.91, ALogP 3.18, HBA 6, HBD 2, PSA 85.25, QED 0.72
Compound (SMILES): CCC(c1ccc2cc(C(=O)O)ccc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
InChIKey: PZDOMZPKWRPYQH-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of Factor XIa (unknown origin)
Measurement: IC50 = 86.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 582.97, ALogP 6.63, HBA 7, HBD 1, PSA 99.24, QED 0.23
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(O)c(O)c(Br)c2)cc1Br
InChIKey: JJMRBJNWHLFUFW-DUXPYHPUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Allosteric inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 = 2448 nM (pChEMBL 5.610000133514404)
Descriptors: MW 428.08, ALogP 4.53, HBA 4, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): O=c1c(-c2ccn3nccc3c2)nc2ccc(C3CC3)cc2n1-c1ccc(OC(F)F)cc1
InChIKey: YFHZUVPRYRBMDC-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 = 81.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 444.44, ALogP 5.18, HBA 6, HBD 0, PSA 61.42, QED 0.37
Compound (SMILES): CC(C)n1cnc2ccc(-c3nc4ccc(C5CC5)cc4n(-c4ccc(OC(F)F)cc4)c3=O)cc21
InChIKey: WWICVCITQISTQH-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 486.52, ALogP 6.46, HBA 6, HBD 0, PSA 61.94, QED 0.28
Compound (SMILES): Oc1cccc(/C=N/NC(=S)Nc2c3c(nc4ccccc24)CCCC3)c1
InChIKey: JZZYHIFOXRJYAO-LPYMAVHISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 376.49, ALogP 4.14, HBA 4, HBD 3, PSA 69.54, QED 0.36
Compound (SMILES): CC1COCC(C)N1S(=O)(=O)c1cccc(C(=O)N/N=C2\CCc3c(O)ccc(O)c32)c1
InChIKey: KRAUUZQGFGUWRD-PTGBLXJZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 459.52, ALogP 1.98, HBA 7, HBD 3, PSA 128.53, QED 0.47
Compound (SMILES): COCCOCCOc1ccc(-c2nc(C)c(C(=O)O)s2)cc1
InChIKey: UPVVZAVISTYXFY-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 35.62 nM (pChEMBL 7.449999809265137)
Descriptors: MW 337.4, ALogP 2.86, HBA 6, HBD 1, PSA 77.88, QED 0.71
Compound (SMILES): CS1(=O)=N[Se]c2cc(Cl)ccc21
InChIKey: VZAMHXPSXNAKOM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone pan-PPAR green from recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.61
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(Br)cc14
InChIKey: ZZVAJOIZJVCIBQ-ZQUMFQRDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 401.3, ALogP 3.59, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): Cn1cnnc1[C@@H](c1cccc(-n2cc(Br)c3cc(CN[C@@H]4CCOC4)[nH]c3c2=O)c1)C1CCC1
InChIKey: QMEPQGUHESNGDD-WZONZLPQSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of fluorescent tracer from CBL-B (36 to 427 residues) (unknown origin) preincubated for 15 mins followed by fluorescent tracer addition and measured after 1 hr by HTRF method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 537.46, ALogP 4.02, HBA 7, HBD 2, PSA 89.76, QED 0.37
Compound (SMILES): C[C@H]1CCc2c1cc(C(=O)Nc1ccsn1)c1nncn21
InChIKey: XKHPXUMSRJYKEC-QMMMGPOBSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at C-terminal human AHR expressed in HEK293-T-REx cells co-expressing EGFP assessed as increase in AHR nuclear translocation incubated for 45 mins by Hoechst staining based fluorescence imaging analysis
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 299.36, ALogP 2.49, HBA 6, HBD 1, PSA 72.18, QED 0.79
Compound (SMILES): CCOC(=O)c1nn(C)c(Cc2ccc(C(F)(F)F)nc2)c1C
InChIKey: SAGNBFFNMIQFHV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 327.31, ALogP 2.91, HBA 5, HBD 0, PSA 57.01, QED 0.81
Compound (SMILES): CCCCOc1ccc(-c2nc(C)c(C(=O)O)s2)cc1
InChIKey: HMTXHSYDNFUIEH-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 291.37, ALogP 4, HBA 4, HBD 1, PSA 59.42, QED 0.82