lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N(C)C)CCC[C@@H]21
InChIKey: HVPMKEHVMDXTBJ-JENIJYKNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 428.36, ALogP 3.3, HBA 4, HBD 0, PSA 53.09, QED 0.74
Compound (SMILES): CN1CCC(c2c[nH]c3cc(Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)ccc23)CC1
InChIKey: RATXWAOEIMZQFW-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42 residues) (unknown origin) aggregation after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 441.62, ALogP 6.01, HBA 3, HBD 3, PSA 50.09, QED 0.36
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C/c1ncc[nH]1
InChIKey: VRXITTRKTGPRLP-MUMAZLPKSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 374.4, ALogP 2.37, HBA 4, HBD 4, PSA 107.11, QED 0.51
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CCN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: OPEMWSXQLXWPSB-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 80.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 538.62, ALogP 4.66, HBA 6, HBD 1, PSA 64.6, QED 0.49
Compound (SMILES): O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc2ccccc12
InChIKey: KOMBSQZUWFYWJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 494.06, ALogP 5.82, HBA 3, HBD 2, PSA 65.2, QED 0.3
Compound (SMILES): N#Cc1cc(-n2cc(C(=O)O)nn2)ccc1OCc1ccccc1
InChIKey: UCMWFINTOUCMJR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid production using xanthine as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 320.31, ALogP 2.42, HBA 6, HBD 1, PSA 101.03, QED 0.77
Compound (SMILES): CNCCN1CCC(NCc2cccc(-c3ccccc3)c2)CC1
InChIKey: ZDCXQYXHINCUOB-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 323.48, ALogP 3.13, HBA 3, HBD 2, PSA 27.3, QED 0.82
Compound (SMILES): O=C(NC[C@H]1OC[C@@](O)(CNCc2ccccc2)[C@@H]1O)c1ccccc1Cl
InChIKey: ZYCCFHZVAKLNFX-GGPKGHCWSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity treated for 4 hrs prior to vancomycin addition measured after 20 hrs
Measurement: EC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.87, ALogP 1.35, HBA 5, HBD 4, PSA 90.82, QED 0.57
Compound (SMILES): OC[C@H](Nc1cncc(-c2ccc3[nH]ncc3c2)c1)c1ccccc1
InChIKey: VFKCKMKPKIUZOF-FQEVSTJZSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length recombinant human His-tagged CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate measured after 30 mins by TR-FRET based LANCE assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 330.39, ALogP 3.77, HBA 4, HBD 3, PSA 73.83, QED 0.52
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1OCc1ccc(F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WQJONQBBUHRJIM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 530.64, ALogP 5.63, HBA 4, HBD 2, PSA 84.5, QED 0.38
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(C(=O)C2CC2)CC1
InChIKey: VBHUQOMQBRRXMT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 442.48, ALogP 2.11, HBA 8, HBD 1, PSA 108.62, QED 0.52
Compound (SMILES): CCOc1cc(CN2CC3(CC(c4ccc(CO)cc4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: UUTYXPOLCRZQSZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 490.58, ALogP 5.16, HBA 6, HBD 1, PSA 63.52, QED 0.45
Compound (SMILES): COC(=O)CO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: ZKLHAXAVCMWFHX-YFEIEMJMSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 435.48, ALogP 1.25, HBA 7, HBD 0, PSA 80.67, QED 0.4
Compound (SMILES): C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccc(NCCO)cc2)cc1Cl)C(F)(F)F
InChIKey: KYZXGLVSMUFFJX-QGZVFWFLSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 27350 nM (pChEMBL 4.559999942779541)
Descriptors: MW 466.87, ALogP 2.83, HBA 6, HBD 4, PSA 115.73, QED 0.5
Compound (SMILES): COCCCOc1nc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: QBBBFYTXHHQUFB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 495.62, ALogP 3.72, HBA 6, HBD 2, PSA 106.62, QED 0.46
Compound (SMILES): O=C(O)C(CC(=O)C1(S)CCCCC1)Cc1ccc(Br)cc1
InChIKey: PSCVHSQFNDCQCN-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 385.32, ALogP 4.28, HBA 3, HBD 2, PSA 54.37, QED 0.72
Compound (SMILES): O=c1[nH]c2ccc([N+](=O)[O-])cc2c(=O)n1O
InChIKey: RPFQPAPSPUFVQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 223.14, ALogP -0.16, HBA 6, HBD 2, PSA 118.23, QED 0.4
Compound (SMILES): O=c1c2cc(F)c(NCCCN3CCOCC3)cc2nc2n1CC/C2=C\c1ccc(F)cc1
InChIKey: KFPQBDQVCFQUEX-NBVRZTHBSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 44200 nM (pChEMBL 4.360000133514404)
Descriptors: MW 452.51, ALogP 3.75, HBA 6, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(OC)c4ccc(O)cc4)CC[C@@H]23)C[C@H]1O
InChIKey: LNLTYAYGVNOEBQ-QZRNQQKVSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1,25-(OH)2D3 from N-terminal GST-tagged human recombinant vitamin D receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) pLys S after 16 hrs
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 494.72, ALogP 7.03, HBA 4, HBD 3, PSA 69.92, QED 0.34
Compound (SMILES): O=C(C(=S)N1CCOCC1)c1ccc(Cl)cc1
InChIKey: IWEPJEXBCDPDQS-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of recombinant human C-terminal His-tagged PHGDH (1 to 533 residues) expressed in Escherichia coli assessed as reduction in NADH formation using 3-phosphoglycerate as substrate in presence of NAD+ by resorufin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 269.75, ALogP 2.18, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)[nH]c2CCN1[C@H](CO)c1ccc(F)c(Cl)c1
InChIKey: UAIBOHCHIXSQEP-JOCHJYFZSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 3.59, HBA 6, HBD 3, PSA 103.37, QED 0.49
Compound (SMILES): NC(=O)C[C@H](N)C(=O)N1CCN(c2ccc3c(c2)CN(S(=O)(=O)c2ccc(O)cc2O)C3)CC1
InChIKey: RBOGQMOJRJYPAE-SFHVURJKSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1 protein incubated for 2 mins
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 489.55, ALogP -0.35, HBA 8, HBD 4, PSA 170.5, QED 0.43
Compound (SMILES): O=C(CS)NCC(S)CCCn1ccc2cc(Cl)c(Cl)cc21
InChIKey: VIRWLKTZKIZOSE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKKAc as substrate by fluorescence assay
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 377.36, ALogP 4.07, HBA 4, HBD 3, PSA 34.03, QED 0.62
Compound (SMILES): CC1(C(=O)N[C@@H]2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)COC1
InChIKey: HZDBEXIKODAUAJ-TZIWHRDSSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed in baculovirus infected Sf9 cells using biotinylated A5 peptide as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 593.61, ALogP 4.82, HBA 8, HBD 3, PSA 136.53, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C)CCCCCCCCCCCC[C@](C)(NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)COCCOCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(N)=O
InChIKey: WQDUYAPUHXMZNF-QEXPULDTSA-N
Target: 14-3-3 protein zeta/delta (SINGLE PROTEIN), Homo sapiens
UniProt: P63104
Assay: Binding affinity to 14-3-3zeta (1 to 230 residues) (unknown origin) after 1 hr using FITC labeled compound by fluorescence polarization assay
Measurement: Kd = 99 nM (pChEMBL 7)
Descriptors: MW 1859.09
Compound (SMILES): CN1C(=O)C2=C(C1=O)N(CC(=O)Nc1ccc(-c3cccnc3)nc1)CCC2
InChIKey: PLXNMLVYOVKZRB-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 377.4, ALogP 1.43, HBA 6, HBD 1, PSA 95.5, QED 0.81
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)nc1SC1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: BLAHZSPYWXZAPN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 507.7, ALogP 5.34, HBA 5, HBD 2, PSA 88.16, QED 0.5
Compound (SMILES): COc1ccn2nc(-c3ccccc3)c(Cc3cccc(C(=O)O)n3)c2c1
InChIKey: WDIYGCMLWLYDPG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 359.39, ALogP 3.69, HBA 5, HBD 1, PSA 76.72, QED 0.59
Compound (SMILES): C=C(C)C1Cc2c(O)c(C(CC(C)C)c3c(O)c4c(c(C(C)=O)c3O)OC(C(=C)C)C4)c(O)c(C(C)=O)c2O1
InChIKey: FAOJHQIMOPCHII-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human A549 cell microsomal membrane-derived mPGES-1 assessed as reduction in conversion of PGH2 to PGE2 preincubated for 15 mins followed by PGH2 addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.62, ALogP 5.85, HBA 8, HBD 4, PSA 133.52, QED 0.24
Compound (SMILES): CCCCCn1c(=O)n(CC(=O)NC2CC2)c(=O)c2ccccc21
InChIKey: VOMLCGJTCUTBOM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 1.63, HBA 5, HBD 1, PSA 73.1, QED 0.78
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4cccs4)cc(-c4ccc(Cl)cc4)c3c(=O)n12
InChIKey: GYRCGIBEVYGNAC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 607.07, ALogP 4.3, HBA 11, HBD 1, PSA 151.54, QED 0.28
Compound (SMILES): O=C(O)c1coc(Cn2cc(C3c4ccccc4C=Cc4ccccc43)c(=S)[nH]c2=O)n1
InChIKey: DSODZPOQBFUSAE-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as inhibition of UTP-activated intracellular calcium mobilization by fluo-3AM dye based fluorescence assay
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 443.48, ALogP 4.3, HBA 6, HBD 2, PSA 101.12, QED 0.4
Compound (SMILES): CC(C)Oc1cccnc1N(C)C1CCN(Cc2ccc(I)cc2)CC1
InChIKey: ZJAXDNQQFMPNAV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of human dopamine D1 receptor
Measurement: Ki = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 465.38, ALogP 4.57, HBA 4, HBD 0, PSA 28.6, QED 0.58
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)cc(C)c1O
InChIKey: UNXACKFLOUYIKN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 340.45, ALogP 4.24, HBA 4, HBD 2, PSA 65.98, QED 0.65
Compound (SMILES): CCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)c(OC)c(OC)c3)cc2)C1=O
InChIKey: RGHUBNVNRBTODR-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human supersomes CYP1A1-mediated 7-ethoxyresorufin conversion to fluorescent resorufin preincubated with 7-ethoxyresorufin for 5 mins followed by addition of NADPH regenerating system measured for 15 mins by EROD assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 450.51, ALogP 3.13, HBA 7, HBD 0, PSA 94.61, QED 0.54
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cnn(Cc3ccccc3)c2)COc2ccccc21
InChIKey: DTHGKYMYOHZWJQ-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)-amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino-[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells measured for 50 mins by fluorescence polarization assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 376.42, ALogP 2.09, HBA 5, HBD 1, PSA 76.46, QED 0.76
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NC1CCCCCC1)c1nnnn1-c1cccc(Oc2ccccc2)c1
InChIKey: FYCOPVLIRJPUPS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 10870 nM (pChEMBL 4.960000038146973)
Descriptors: MW 557.05, ALogP 6.69, HBA 7, HBD 3, PSA 117.95, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(/C=N/c3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: RYZPGOBSXANNKH-RNIAWFEPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 645.8 nM (pChEMBL 6.190000057220459)
Descriptors: MW 442.52, ALogP 2.48, HBA 6, HBD 2, PSA 145.04, QED 0.56
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc2c(s1)Cc1cc(F)ccc1-2
InChIKey: XOGGXCUJUKNNIQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 = 1212 nM (pChEMBL 5.920000076293945)
Descriptors: MW 525.68, ALogP 4.97, HBA 7, HBD 0, PSA 70.81, QED 0.32
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N3CCC[C@@H]3C(N)=O)c2)c1)c1ccccc1
InChIKey: UQKBJBGSERPCAE-PIVNMMCNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in PMA-stimulated human ChaGoK1 cells expressing TRE-LacZ construct assessed as inhibition of AP-1 mediated TRE-LacZ activity after 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 575.62, ALogP 4.4, HBA 6, HBD 2, PSA 119.55, QED 0.31
Compound (SMILES): CC(=O)N1CCC[C@H](c2csc(-c3ccccc3NC(=O)c3ncc[nH]3)n2)C1
InChIKey: KIBRSKSMTRUVNP-AWEZNQCLSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.49, ALogP 3.51, HBA 5, HBD 2, PSA 90.98, QED 0.71
Compound (SMILES): CON1C(=O)[C@H](NC(=O)OCCCCC2CCCCC2)[C@H]1C
InChIKey: MIJBCTJKRMUSHY-TZMCWYRMSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.41, ALogP 2.62, HBA 4, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(NC2CCN(C(=O)c3nc4c(C(N)=O)cccc4[nH]3)C2)CC1
InChIKey: KYQACTVUMMREBC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 456.55, ALogP 1.87, HBA 6, HBD 3, PSA 133.65, QED 0.64
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(F)cc3)CC2)nc2ccsc12
InChIKey: XEONIRSOONODDE-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 513.64, ALogP 6.85, HBA 7, HBD 1, PSA 74.07, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](SCc1ccccc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: FBIVOHAFVNFDNL-PKUKCYOKSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 644.1 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1189.4
Compound (SMILES): COc1cc2nc(C3CCOCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: JJKGVAIFMOOVJS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant G9a catalytic SET domain (913 to 1193 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 386.5, ALogP 3.05, HBA 7, HBD 1, PSA 68.74, QED 0.85
Compound (SMILES): Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)NCCN1CCN(C)CC1
InChIKey: DXJISALKSIPVFU-IAPPQJPRSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 495.69, ALogP 2.95, HBA 5, HBD 1, PSA 42.06, QED 0.61
Compound (SMILES): Fc1ccc2[nH]cc(Cc3c[nH]c4ccc(F)c(F)c34)c2c1F
InChIKey: LDRUIKJRACNPMH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 318.27, ALogP 4.8, HBA 0, HBD 2, PSA 31.58, QED 0.5
Compound (SMILES): Cc1cccc(Nc2cnn(C)c(=O)c2Cl)c1
InChIKey: NFUYTCBSSVZVDF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of GSK3103956A from human BRD4 (1 to 477 residues) BD1 Y390A mutant incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.7, ALogP 2.49, HBA 4, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1C(=O)O)c1cnn2c(O)cc(-c3ccccc3)nc12
InChIKey: PHGTYMRDHDEHLI-HIFRSBDPSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Binding affinity to human cGAS (2 to 522 residues) expressed in Sf9 insect cells by surface plasmon resonance assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 380.4, ALogP 2.48, HBA 6, HBD 3, PSA 116.82, QED 0.64
Compound (SMILES): Nc1ccc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1
InChIKey: ATXGVVQAUKKFAN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to DYRK1A in human U251 cell lysate preincubated for 1 hr followed by incubation at 54 degreeC for 3 mins by isothermal dose-response fingerprint assay
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 301.35, ALogP 4.18, HBA 3, HBD 3, PSA 74.93, QED 0.49
Compound (SMILES): CCN(CC)c1nc(Nc2cccc(C(=O)O)c2)nc(OCC(F)(F)C(F)F)n1
InChIKey: AKBYBQIPWPJVNZ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP assessed as increase in forskolin-stimulated iodide influx measured after 10 mins for 2 to 12 sec by fluorescence assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.36, ALogP 3.44, HBA 7, HBD 2, PSA 100.47, QED 0.57
Compound (SMILES): COc1nn(-c2ccc(C)cc2)c2cc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3)cc(F)c12
InChIKey: VAIBBLPRASEICM-UXHICEINSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 416.45, ALogP 5.34, HBA 4, HBD 1, PSA 64.35, QED 0.48
Compound (SMILES): O=C(O)c1ccc(NC(=O)C2c3cccc(N4CCCCC4=O)c3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIKey: KIMHLRXFOCRDJQ-NTEUORMPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 626.07, ALogP 4.31, HBA 8, HBD 2, PSA 150.62, QED 0.29
Compound (SMILES): COc1ccc2nc(-c3c(O)cc(O)cc3O)c(=O)n(CC(=O)O)c2c1
InChIKey: CQTFRQQFMCKMFH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as decrease in NADPH oxidation preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometer
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 358.31, ALogP 1.27, HBA 8, HBD 4, PSA 142.11, QED 0.55
Compound (SMILES): Cc1nn(-c2cccc3ccccc23)nc1C(=O)N1CCC(CO)CC1
InChIKey: TUGGIZNXOZCMIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 350.42, ALogP 2.57, HBA 5, HBD 1, PSA 71.25, QED 0.79
Compound (SMILES): O=C(C1CCN(c2cc(Oc3ccc(F)cc3F)ncn2)CC1)N1Cc2ccccc2C1
InChIKey: AVVMQHQEYKLYQE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 436.46, ALogP 4.31, HBA 5, HBD 0, PSA 58.56, QED 0.61
Compound (SMILES): O=[N+]([O-])c1c(NCCCO)cc(Nc2ccc(F)cc2)c2nonc12
InChIKey: FHHZOEZSHUCDJI-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to wild-type avi-tagged BCL6 BTB domain (unknown origin) by SPR analysis
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 347.31, ALogP 2.81, HBA 8, HBD 3, PSA 126.35, QED 0.34
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]c(C(=O)N3CCNC(=O)C3)nc12
InChIKey: GBSCUOLWTJKLMO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 305.27, ALogP -0.63, HBA 4, HBD 3, PSA 121.18, QED 0.68
Compound (SMILES): Oc1nc(NCCc2ccccc2)c2ccccc2n1
InChIKey: NVKLUFJMINDNPB-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) aggregation expressed in Escherichia coli measured over 24 hrs by ThT-based fluorescence spectroscopic method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.32, ALogP 2.99, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CC1(C)CCC(=O)Nc2cc(Nc3nc(NCC(F)(F)F)c4occc4n3)ccc21
InChIKey: GTBHCHNISMHJKA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of C-terminal His-tagged Syk catalytic domain (356 to 635 residues) (unknown origin) using biotin-TYR1 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 419.41, ALogP 4.95, HBA 6, HBD 3, PSA 92.08, QED 0.55
Compound (SMILES): COc1cc(Cn2nc(C(=O)O)cc2C)c2nc(N3CC=CCC3)sc2c1
InChIKey: RGDLHOMASTXERE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 384.46, ALogP 3.32, HBA 7, HBD 1, PSA 80.48, QED 0.68
Compound (SMILES): CNCc1ccc(N2CCCCC2)cc1
InChIKey: ABHBNGLDUNAXSR-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis EthR by SPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.32, ALogP 2.4, HBA 2, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): Cc1cn(-c2ccc(Cc3cc4c(cc3C)CN([C@H]3CCOC[C@@H]3O)C4=O)cc2)cn1
InChIKey: DWQREQZODHUPAO-ZEQRLZLVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization preincubated for 10 mins followed by acetylcholine addition by Fluo-8-AM dye based FLIPR assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 417.51, ALogP 3.19, HBA 5, HBD 1, PSA 67.59, QED 0.71
Compound (SMILES): CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Cl)ccc2[nH]c1=O
InChIKey: GIOINUSHTJQBSN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 435.95, ALogP 4.57, HBA 4, HBD 4, PSA 111.29, QED 0.31
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3cccnn3)ccc12
InChIKey: PNBLXSJTCOEHQZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current by ionworks quattro electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.97, ALogP 5.96, HBA 6, HBD 1, PSA 94.07, QED 0.3
Compound (SMILES): Cc1ccc(-c2cnc(N)c(-c3cn[nH]c3)c2)cc1
InChIKey: LRPCFNXEOLXDLT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus preincubated for 30 mins followed by fluorescein-LRRKtide substrate addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 250.31, ALogP 3.03, HBA 3, HBD 2, PSA 67.59, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)C=CC2=O)cc1
InChIKey: VEQRFGXBRWISPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 280.31, ALogP -0.2, HBA 4, HBD 1, PSA 97.54, QED 0.77
Compound (SMILES): O=C1CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)N1
InChIKey: WGOJBAAPZOGMNN-UDCHZZHASA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 904.12, ALogP 4.93, HBA 7, HBD 4, PSA 169.91, QED 0.12
Compound (SMILES): O=C(O)CC1CCN(c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1
InChIKey: JBYQAYSTCPBGJS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 380.27, ALogP 4.87, HBA 3, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): COc1ccc(OCC2c3ccc(OC4CCCCC4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: RTHKAPCARYLAJL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 506.04, ALogP 6.88, HBA 4, HBD 0, PSA 48, QED 0.35
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(-c2cn(CCCCCCC(=O)NO)nn2)cc1
InChIKey: WNNBSMMLUSHSMC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 430.55, ALogP 2.47, HBA 7, HBD 3, PSA 112.38, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncnc3ccc(NC(=S)NCc4ccccc4)cc23)cc1
InChIKey: MLHHQWFBCFDLQU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 464.58, ALogP 3.51, HBA 6, HBD 4, PSA 122.03, QED 0.32
Compound (SMILES): O=C(c1[nH]c(Cc2ccc(O)cc2)c2oc3ccccc3c(=O)c12)N1CCOCC1
InChIKey: DTHGBSDNCZQCJM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 catalytic domain (535 to 860 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 404.42, ALogP 3.04, HBA 5, HBD 2, PSA 95.77, QED 0.55
Compound (SMILES): COC/C=C/c1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1C1CCCNC1
InChIKey: HMSVYVJNUGHJAR-HWKANZROSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 383.28, ALogP 3.03, HBA 5, HBD 2, PSA 82.17, QED 0.83
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3c(F)cc(C#CC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC.O=C[O-]
InChIKey: NHDCYENIRLCSCH-UHFFFAOYSA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 581.68, ALogP 6.42, HBA 6, HBD 0, PSA 39.52, QED 0.13
Compound (SMILES): O=C(/C=C/C#Cc1cccc(O)c1)NC1=C(C(=O)O)CCCC1
InChIKey: QYZMXCUFLXBIQN-NYYWCZLTSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at recombinant human HCA2 receptor expressed in Flp-IN HEK cells assessed as reduction in forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 311.34, ALogP 2.33, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(CC(=O)O)cc2)cc1
InChIKey: YPDUFDUPXNNURF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 325.41, ALogP 3.54, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): CN1C[C@@H](Nc2cnn(C)c(=O)c2Br)C[C@@H](c2ccccc2)C1
InChIKey: VZAFGXCWAWRULT-KGLIPLIRSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of Halo-tagged histone H3.3 from NanoLuc-tagged full length human PCAF bromodomain expressed in HEK293 cells after 18 hrs by NanoBRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.29, ALogP 2.44, HBA 5, HBD 1, PSA 50.16, QED 0.89
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCCN2C(N)=NC(=N)N[C@@H]12
InChIKey: HARWFBRXTCPOLU-LUKYLMHMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Competitive inhibition of recombinant human cathepsin K expressed in Pichia pastoris using Z-FR-MCA as substrate by Dixon plot method
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 450.59, ALogP -0.17, HBA 6, HBD 6, PSA 164.8, QED 0.29
Compound (SMILES): N[C@@H](CCP(=O)(O)[C@@H](O)c1cc(F)c(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: XLCBJZCNPXZIGH-WRWORJQWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 352.21, ALogP 0.5, HBA 7, HBD 5, PSA 184.22, QED 0.26
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(Cc3cccc(CN4CCC4)c3)c(=O)n12
InChIKey: ITLXLQIYXORZBH-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 485.62, ALogP 3.88, HBA 9, HBD 2, PSA 112.34, QED 0.41
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCN(CC)CC
InChIKey: HTHPPBUDUIIKPL-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 293.46, ALogP 2.85, HBA 5, HBD 2, PSA 67.07, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCCC[C@@H]4C)nn3)CC2)cc1OC
InChIKey: MHYSDMUYCUYTML-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 461.59, ALogP 2.38, HBA 8, HBD 0, PSA 88.1, QED 0.65
Compound (SMILES): N#CCN1CCC(n2c(=O)cnc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)C1
InChIKey: BKTLIGOGQODWOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 432.49, ALogP 3.93, HBA 7, HBD 0, PSA 87.7, QED 0.32
Compound (SMILES): CCCn1c(OC2CCOC2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: HGBALQZFPNYGFN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 332.4, ALogP 2.35, HBA 6, HBD 1, PSA 82.03, QED 0.91
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cc(-c2ccccc2)no1)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: YNFZCLOZANIMIN-OWPQXHQJSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 2087 nM (pChEMBL 5.679999828338623)
Descriptors: MW 574.62, ALogP 3.9, HBA 6, HBD 4, PSA 161.54, QED 0.17
Compound (SMILES): Cc1cc(Nc2cccc(C#N)c2)nc(-c2ccccc2)n1
InChIKey: YHCKBVZVYGVQSY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 286.34, ALogP 4.07, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): Cc1cccc(COc2cc(=O)n3cc(Oc4cccnc4)ccc3n2)n1
InChIKey: XRMJPVIAEPOYKG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 expressed in HEK293 cells assessed as inhibition of glutamate-induced intracellular calcium accumulation preincubated for 15 mins followed by glutamate addition by Fluo-8-dye-based FLIPR assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 360.37, ALogP 3.16, HBA 7, HBD 0, PSA 78.61, QED 0.54
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(-c2cccc(Cc3cc(Cl)c(Cl)cc3Br)c2)cc1
InChIKey: PBRFMKSSTIMAPA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric analysis
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 522.11, ALogP 7.24, HBA 1, HBD 2, PSA 57.53, QED 0.27
Compound (SMILES): COc1cccc2nccc(Nc3ccnc(-c4cccc(Cl)c4)c3)c12
InChIKey: VVVKSTHXCPRXAA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 361.83, ALogP 5.7, HBA 4, HBD 1, PSA 47.04, QED 0.51
Compound (SMILES): C[C@H]1CO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1
InChIKey: NKHAXSXYHDRPQO-VBKZILBWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-induced MIP1beta
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 583.55, ALogP 4.48, HBA 8, HBD 2, PSA 127.74, QED 0.33
Compound (SMILES): CN1CCN(c2ccc3c(c2)[C@@H]2CCN(S(=O)(=O)c4cc(Cl)cc(Cl)c4)[C@@H]3C2)CC1
InChIKey: YSDVUBIFJTWBSN-IVZQSRNASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by PDSP assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 466.43, ALogP 4.37, HBA 4, HBD 0, PSA 43.86, QED 0.67
Compound (SMILES): CCCCCCOc1ccc(-n2cc(C(=O)O)nn2)cc1C#N
InChIKey: AEKINPIJIWCKKK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid production using xanthine as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 314.35, ALogP 2.8, HBA 6, HBD 1, PSA 101.03, QED 0.75
Compound (SMILES): COc1ccc(CCNc2nc(CC(N)=O)nc3ccccc23)cc1OC
InChIKey: IQRUJTCHAGTJBS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.42, ALogP 2.33, HBA 6, HBD 2, PSA 99.36, QED 0.63
Compound (SMILES): CC(=O)c1cc(C(N)=O)n(C/C=C/c2ccccc2)c1
InChIKey: ZWENKFFLAIDEEZ-VMPITWQZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Reversible inhibition of Coxsackievirus B3 C-terminal His6-tagged protease 3C expressed in Escherichia coli BL21(DE3) using N-Dabcyl-KTLEALFQGPPVYE-(Edans)-NH2 as substrate after 30 mins by fluorescence assay
Measurement: Ki = 197000 nM (pChEMBL 3.7100000381469727)
Descriptors: MW 268.32, ALogP 2.5, HBA 3, HBD 1, PSA 65.09, QED 0.85