lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nc(O)c(C(=O)Nc2ccc(-c3ccccc3)cc2F)n1
InChIKey: YRYZSKXMFTVMMX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as substrate preincubated for 5 mins followed by substrate addition measured for 5 mins by DCIP oxidation based CoQ10 enzyme coupled assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 312.3, ALogP 2.58, HBA 5, HBD 2, PSA 80.04, QED 0.78
Compound (SMILES): OCCCCc1nc(-c2ccc(F)cc2)c(-c2ccnc3[nH]c(-c4ccccc4)cc23)[nH]1
InChIKey: UVBXNSDEQMCSMK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR ( 668 to 1210 residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 426.5, ALogP 5.74, HBA 3, HBD 3, PSA 77.59, QED 0.29
Compound (SMILES): CCOC(=O)C(=O)N1CCC(NC(=O)c2cc(Br)c(Br)[nH]2)CC1
InChIKey: PJRHVVWWLQZEDX-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase B using relaxed pNO1 DNA as substrate incubated for 30 mins and measured by sybrGOLD staining based fluorescence assay
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 451.12, ALogP 1.82, HBA 4, HBD 2, PSA 91.5, QED 0.54
Compound (SMILES): CC(C)(CO)S(=O)(=O)c1c(Cl)ccc(NC(=O)N[C@@H]2CCC=C2Cl)c1O
InChIKey: HVSOSXOAICNELS-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.32, ALogP 3, HBA 5, HBD 4, PSA 115.73, QED 0.54
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cc(C#Cc4cncc5ccccc45)ccn3)cc2C(F)(F)F)CC1
InChIKey: ZTKWDTSRXOVGPP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 after 60 mins by ELISA method
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 529.57, ALogP 5.05, HBA 5, HBD 1, PSA 61.36, QED 0.38
Compound (SMILES): Cl.NCc1ccc(-c2ccccc2)c(Cl)c1
InChIKey: XXRVSDWZOBXZMA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to CK2alpha (unknown origin) by ITC
Measurement: Kd = 270000 nM (pChEMBL 3.569999933242798)
Descriptors: MW 217.7, ALogP 3.47, HBA 1, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): CCN1N=C(c2ccc(/C=C/c3cccc(Cl)c3)cc2)OCC1=O
InChIKey: DKRGYADAOYMKDJ-VOTSOKGWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.81, ALogP 4.05, HBA 3, HBD 0, PSA 41.9, QED 0.79
Compound (SMILES): O=C1COC(c2ccc(C(=O)Nc3cccc(Cl)c3)cc2)=NN1
InChIKey: YPQXDPJYKRDGAS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 329.74, ALogP 2.4, HBA 4, HBD 2, PSA 79.79, QED 0.91
Compound (SMILES): Cc1cc2c(c(C)c1CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)[C@H](C)C2
InChIKey: UQYNGSPDPASNLN-BLAIOOKWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 380.44, ALogP 0.04, HBA 7, HBD 4, PSA 116.45, QED 0.57
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: PSFKTQJFCUYVQJ-IFLLZMBLSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1011.33
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: IPFBBVHJBXNAII-WDMUSLQMSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 2114.61
Compound (SMILES): COc1cc2nc(N3CCOCC3)nc(NC3CCN(C)CC3)c2cc1OC(C)C
InChIKey: CSBFGMUWSZZXNM-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 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 415.54, ALogP 2.77, HBA 8, HBD 1, PSA 71.98, QED 0.77
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)NCc1ccccc1
InChIKey: UMZGHILLPNBDOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.33, ALogP 1.86, HBA 3, HBD 2, PSA 83.47, QED 0.88
Compound (SMILES): O=C(O)CCc1ccc(-c2cc(F)c3cnn(-c4ccccn4)c3c2)cc1
InChIKey: LUWAFTMWTNSNCC-UHFFFAOYSA-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 361.38, ALogP 4.24, HBA 4, HBD 1, PSA 68.01, QED 0.58
Compound (SMILES): O=c1oc2c(O)ccc(-c3oc4cc(O)cc(O)c4c(=O)c3O)c2s1
InChIKey: GHDHVHDWAGDKHB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin) using xanthine as substrate assessed as reduction in uric acid formation by double beam spectrophotometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 360.3, ALogP 2.45, HBA 9, HBD 4, PSA 141.34, QED 0.41
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(N3CCC[C@H]3CC(=O)O)nc12
InChIKey: PCYLDMOJABYRAI-LBPRGKRZSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 326.36, ALogP 1.62, HBA 7, HBD 2, PSA 106.55, QED 0.86
Compound (SMILES): CCc1cccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)c1
InChIKey: FXOZZHWFXCAWRV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC1 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 116.23 nM (pChEMBL 6.929999828338623)
Descriptors: MW 441.56, ALogP 4.78, HBA 7, HBD 4, PSA 116.24, QED 0.19
Compound (SMILES): N#Cc1ccc(-c2c(F)ccc3ncnn23)cc1
InChIKey: JFPRQLNDBOCDKC-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 238.22, ALogP 2.41, HBA 4, HBD 0, PSA 53.98, QED 0.65
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCc1ccccc1
InChIKey: RWMBDVJGYSHEFZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 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 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 284.41, ALogP 3.36, HBA 4, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): c1ccc(-c2ccccc2CC(c2cccnc2)c2cccnc2)cc1
InChIKey: TYYSIBSRZTXCNR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 1386 nM (pChEMBL 5.860000133514404)
Descriptors: MW 336.44, ALogP 5.52, HBA 2, HBD 0, PSA 25.78, QED 0.48
Compound (SMILES): N#Cc1ccc2c(c1)CN(C[C@@H]1C[C@H]1CCNC(=O)c1cc3ccccc3[nH]1)CC2
InChIKey: MOEOMZHUFXSZAA-KNQAVFIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 398.51, ALogP 3.85, HBA 3, HBD 2, PSA 71.92, QED 0.66
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)nn1
InChIKey: LROGEQRBALPUIG-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of dexamethasone-induced tyrosine amino transferase activity preincubated for 30 mins followed by dexamethasone addition measured after 20 hrs
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 587.56, ALogP 3.46, HBA 9, HBD 0, PSA 115.87, QED 0.26
Compound (SMILES): O=S(=O)(c1ccccc1Br)n1cc(CN2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: JKUNDUHVZRTWPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 524.48, ALogP 4.96, HBA 5, HBD 0, PSA 45.55, QED 0.36
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3cccc(Cl)c3)c2)cc(C(F)(F)F)n1
InChIKey: CTESRUZKQXBOLC-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 443.83, ALogP 3.43, HBA 6, HBD 0, PSA 81.92, QED 0.58
Compound (SMILES): CC1(C)Oc2cc(C#Cc3ccc(C(F)(F)F)cc3)ccc2-c2[nH]c(-c3c(F)cccc3Cl)nc21
InChIKey: ZPIHLYZVPABBGQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 61.81 nM (pChEMBL 7.210000038146973)
Descriptors: MW 496.89, ALogP 7.58, HBA 2, HBD 1, PSA 37.91, QED 0.22
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(C)C)cc1
InChIKey: AMNLOZBNQZKYPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 579.55, ALogP 6.04, HBA 7, HBD 1, PSA 93.53, QED 0.31
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)n1
InChIKey: GJHHGLCAFGSVNF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 321.77, ALogP 3.92, HBA 4, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: NDJZXLAHGBUGMU-SANMLTNESA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 568.73, ALogP 4.55, HBA 7, HBD 1, PSA 88.15, QED 0.47
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(-c2ccccc2F)n[nH]1
InChIKey: YDXMTPZGZXBFQJ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of full length PHGDH (unknown origin) using 3-phosphoglycerate as substrate incubated for 60 mins in presence of PSAT1, PSPH by resazurin based diaphorase coupled assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.44, ALogP 3.06, HBA 6, HBD 3, PSA 129.73, QED 0.42
Compound (SMILES): Cc1cc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)cc2F)cc(C)n1
InChIKey: AGALLFGKUGSMHT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 456.44, ALogP 6.31, HBA 5, HBD 0, PSA 52.31, QED 0.33
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc4c(C)nn(Cc5cccc(OCC6CCN(C(=O)CCC7=[N+]8C(=Cc9c(C)cc(C)n9[B-]8(F)F)C=C7)CC6)c5)c4s3)C[C@H]2C)nc1
InChIKey: CVTMXZRNUSYGII-WJOKGBTCSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inverse agonist activity at GAL4-fused human ERRalpha expressed in HEK293 cells assessed as inhibition of transcriptional activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 860.84
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NS(=O)(=O)c4ccc(F)cc4)c(C)c3)ncc2[N+](=O)[O-])c1
InChIKey: RLMZJNBURABDNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full-length N-terminal His-tagged BTK expressed in baculovirus infected Sf9 insect cells after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 85.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 563.57, ALogP 5.24, HBA 9, HBD 4, PSA 168.25, QED 0.11
Compound (SMILES): CCN1c2cc(S(=O)(=O)O)ccc2/C(=C\C=C\C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C1(C)CCCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCCOc1nc2cc(C(=O)O)ccc2c2cnccc12)C(=O)O
InChIKey: MKWYKQHRPQAKRG-UGTNKQIRSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of ARC-1504 binding to CK2alpha (unknown origin) (1 to 335 residues) measured after 15 mins by fluorescence anisotropic method
Measurement: Kd = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 1813.89
Compound (SMILES): CC(C)(C)c1ccc(Oc2cccc(COc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c2)cc1
InChIKey: HGYBEZUXJPBXOR-NDEPHWFRSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 629.64, ALogP 5.77, HBA 9, HBD 3, PSA 163.84, QED 0.09
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCc1ccc(CCC(=O)NO)cc1
InChIKey: HSKUIHSQSDKRRQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 72.27 nM (pChEMBL 7.139999866485596)
Descriptors: MW 376.84, ALogP 2.76, HBA 4, HBD 3, PSA 87.66, QED 0.49
Compound (SMILES): COc1ccc2cccc(CCC(=O)NS(C)(=O)=O)c2n1
InChIKey: VLVYAYQOCLLVBD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 308.36, ALogP 1.25, HBA 5, HBD 1, PSA 85.36, QED 0.9
Compound (SMILES): Cc1cccc(-c2cccc3ncnn23)c1
InChIKey: JYLCMHCHRVANNM-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 209.25, ALogP 2.7, HBA 3, HBD 0, PSA 30.19, QED 0.62
Compound (SMILES): Cc1cc(C)n(C(=O)c2coc(-c3ccc(O)cc3)n2)n1
InChIKey: QVBOFGSGJXAEFE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]cAMP as substrate after 30 mins
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.29, ALogP 2.55, HBA 6, HBD 1, PSA 81.15, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)cnc2Br)C1
InChIKey: BLAGGKQNYDTZSL-HNNXBMFYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 544.41, ALogP 3.09, HBA 7, HBD 2, PSA 126.39, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)cn3cc(-c4ccccc4)nc23)cc1
InChIKey: CYXYIFRMINOQAU-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 404.47, ALogP 5.62, HBA 4, HBD 1, PSA 59.29, QED 0.42
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)CC(NCCc1ccncc1)CC3
InChIKey: RSNJXKMBUIKGRC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 466.61, ALogP 4.74, HBA 6, HBD 1, PSA 59.81, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2cccc(OC)c2)cn1
InChIKey: DTDNLKAYQVRIQH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.86, ALogP 4.59, HBA 6, HBD 2, PSA 85.37, QED 0.53
Compound (SMILES): COc1ccc(CC(=O)N[C@@H](Cc2ccccc2Br)C(=O)N[C@@H](C)c2ccccc2)cc1
InChIKey: ZFUNKFOMZPXBEZ-UUOWRZLLSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD1 cells assessed as reduction in glucose uptake
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 495.42, ALogP 4.61, HBA 3, HBD 2, PSA 67.43, QED 0.46
Compound (SMILES): CC(=O)O[C@@H](C/C(C)=C/CCc1ccoc1)C[C@@H](C)CCCc1ccoc1
InChIKey: FTIFGDQWFHYSPU-YLLZQLGKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 372.51, ALogP 6.12, HBA 4, HBD 0, PSA 52.58, QED 0.33
Compound (SMILES): CCOC(=O)c1[nH]c(C)c2c1CCCC2=O
InChIKey: QMQMLKBVJSOVCI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 221.26, ALogP 2.02, HBA 3, HBD 1, PSA 59.16, QED 0.78
Compound (SMILES): Cc1nnc2n1[C@@H]1CCN(CC[C@H](NC(=O)C3CCC(F)(F)CC3)c3ccccc3)C[C@@H]1CC2
InChIKey: FQDNCFMDNVWTMH-RJGXRXQPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in HEK 293 Glosensor cells assessed as reduction in RANTES-induced intracellular calcium levels preincubated for 30 mins followed by RANTES addition measured at 2 secs time interval for 5 mins by Fluo-4-AM dye based fluorescence assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 471.6, ALogP 4.47, HBA 5, HBD 1, PSA 63.05, QED 0.68
Compound (SMILES): CC(C)N(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1cccc2cc[nH]c12.Cl
InChIKey: GEYJOCMAEYWYNP-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.43, ALogP 6.11, HBA 1, HBD 1, PSA 19.03, QED 0.55
Compound (SMILES): CN1CCC(Oc2ccc(OCc3cccc(NC(=O)c4cc5sccc5n4C)c3)cc2)CC1
InChIKey: NMUJNKCEYQHYGT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of KDM1B (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.61, ALogP 5.54, HBA 6, HBD 1, PSA 55.73, QED 0.38
Compound (SMILES): O=C(c1cnc(-c2ccccc2)o1)N1CCN(C(=O)c2ccccc2)C(c2ccc(Cl)cc2)C1
InChIKey: KILPQMZYUYRSQV-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 471.94, ALogP 5.33, HBA 4, HBD 0, PSA 66.65, QED 0.4
Compound (SMILES): CCOC(=O)c1c(/C(C#N)=C/N)c2ccc(Cl)c(Cl)c2n1C
InChIKey: CXJCGSPAPOTTSF-SOFGYWHQSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human CLK3 (275 to 632 residues) expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by substrate addition by pyruvate kinase and lactate dehydrogenase coupled enzyme assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 338.19, ALogP 3.48, HBA 5, HBD 1, PSA 81.04, QED 0.69
Compound (SMILES): O=S(=O)(c1cc(Cl)cc(Cl)c1)c1cnc2cc(F)ccc2c1-c1ccc(Cl)cc1
InChIKey: LPHOQPNAZMCPJN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebrocortical membranes after 60 mins
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 466.75, ALogP 6.83, HBA 3, HBD 0, PSA 47.03, QED 0.33
Compound (SMILES): Cl.NC[C@H]1OB(O)c2c(OCCCO)ccc(Br)c21
InChIKey: VRUKXUVBEKHTFN-SBSPUUFOSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 315.96
Compound (SMILES): O=c1[nH]c(=S)c(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: WVVISCXKAMWOKQ-WGLAORFKSA-J
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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 802.24, ALogP 4.6, HBA 11, HBD 7, PSA 238.07, QED 0.08
Compound (SMILES): O/N=c1\cc(-c2cc3sccc3cn2)oc2ccc(O[C@@H]3CCN(c4ccncn4)C3)cc12
InChIKey: ZLAIPCWKCFQTCK-POCIFRJJSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 457.52, ALogP 4.45, HBA 9, HBD 1, PSA 96.87, QED 0.31
Compound (SMILES): C[C@H](c1cccc2c1CNCC2)n1c(=O)oc2cc(S(=O)(=O)Nc3cc(Cl)ccn3)c(F)cc21
InChIKey: RMTGMIMNRXXNMW-CYBMUJFWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells incubated for 5 mins measured at 10 secs interval by PatchXpress automated electrophysiology method
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 502.96, ALogP 3.84, HBA 7, HBD 2, PSA 106.23, QED 0.43
Compound (SMILES): O=C(Nc1cccnc1)c1c[nH]c2ncccc12
InChIKey: OKUQAGVGMSEONE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human His-tagged AXL expressed in insect cells after 60 mins by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 238.25, ALogP 2.21, HBA 3, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): O=C(O)CCn1c(=O)[nH]c2ccc(Cl)cc21
InChIKey: CODFQFZPILHGBW-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine as substrate measured after 2 hrs in presence of NADPH by RapidFire mass spectrometric method
Measurement: IC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 240.65, ALogP 1.46, HBA 3, HBD 2, PSA 75.09, QED 0.85
Compound (SMILES): c1ccc2c(CCNc3nccc(-c4c[nH]c5ncccc45)n3)c[nH]c2c1
InChIKey: NCXCJSWWOBAQCH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 354.42, ALogP 4.16, HBA 4, HBD 3, PSA 82.28, QED 0.44
Compound (SMILES): O=C1c2ccccc2NC(c2ccccc2F)N1CCCCCN1C(=O)c2ccccc2NC1c1ccccc1F
InChIKey: YMKZWQGPLNWLTO-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 552.63, ALogP 6.97, HBA 4, HBD 2, PSA 64.68, QED 0.23
Compound (SMILES): Cc1ccc(-c2nnc(SCc3cc(=O)c4cc(C(N)=O)ccc4[nH]3)[nH]2)cc1
InChIKey: JTASNVYTBPSSRR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 391.46, ALogP 3.01, HBA 5, HBD 3, PSA 117.52, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/C1CCN(Cc3ccccc3)C1)C2
InChIKey: AVACSBMKNOHLOK-VXLYETTFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 363.46, ALogP 3.89, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): Cc1c(N2CC[C@H](O)[C@@H]2C)ccc(C#N)c1Cl
InChIKey: SSTNLJGXVPIZND-CABZTGNLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor (unknown origin) expressed in African green monkey COS7 cells after 24 hrs by MMTV-promoter driven luciferase reporter gene assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 250.73, ALogP 2.48, HBA 3, HBD 1, PSA 47.26, QED 0.83
Compound (SMILES): CN(C/C=C/c1cccc(C(F)(F)F)c1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: PHPGMEDQHHEAJP-ZIKNSQGESA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 642.4 nM (pChEMBL 6.190000057220459)
Descriptors: MW 361.41, ALogP 5.18, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): O=P(O)(O)C(CO)CCc1ccccc1
InChIKey: CXHZFRQAZQQARC-UHFFFAOYSA-N
Target: GIM-1 protein (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q704V1
Assay: Inhibition of Pseudomonas aeruginosa 6His-tagged GIM-1 (Q19 to D250 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 230.2, ALogP 1.16, HBA 2, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): COC(=O)[C@H](NC(=O)c1cnc(N2CCN(C(=O)c3noc(-c4cc(C(C)C)c(O)cc4O)c3-c3ccc(CN4CCOCC4)cc3)CC2)nc1)C(C)C
InChIKey: VVGKCIRENONQEL-MGBGTMOVSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 741.85, ALogP 4.06, HBA 13, HBD 3, PSA 183.69, QED 0.19
Compound (SMILES): Cc1cc(N(Cc2ccc(C#CCN3CCN(C(C)C)CC3)cc2)CC(C)(C)C)nc(C)n1
InChIKey: XUCKBWXIPGEUFD-UHFFFAOYSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Antagonist activity at human GPR4 expressed in human HeLa cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 447.67, ALogP 4.52, HBA 5, HBD 0, PSA 35.5, QED 0.61
Compound (SMILES): CC(CCc1ccc(O)cc1)NCCc1ccccc1
InChIKey: WEAKRFXMTSDHLY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 269.39, ALogP 3.55, HBA 2, HBD 2, PSA 32.26, QED 0.81
Compound (SMILES): O=C(O)CSc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: MDHUGAQJEKDLAN-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.13, ALogP 3.05, HBA 3, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)NCCO)cc1
InChIKey: SMUQKROJYXFCTJ-IZZDOVSWSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at beta-galactosidase enzyme fragment-fused GPR55 (unknown origin) expressed in CHOK1 cells assessed as increase in N-terminal deletion beta-galactosidase mutant-tagged beta arrestin recruitment measured for 1 sec by chemiluminescence based pathhunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.53, ALogP 1.49, HBA 6, HBD 4, PSA 116.76, QED 0.37
Compound (SMILES): Nc1ncc(-c2n[nH]c(C3(c4ccccc4)CC3)n2)nc1-n1nnc2ccccc21
InChIKey: JZHMIGXHVXMYEX-UHFFFAOYSA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 395.43, ALogP 2.66, HBA 8, HBD 2, PSA 124.08, QED 0.48
Compound (SMILES): C[C@H]1CNCCN1c1nc(-c2ccncc2)cc(=O)n1C
InChIKey: AYXKLARBVCNTRD-NSHDSACASA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 285.35, ALogP 0.64, HBA 6, HBD 1, PSA 63.05, QED 0.88
Compound (SMILES): C[C@@H](OC(=O)c1cccnc1)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C/c1ccccc1)C[C@@H]1[C@@]3(C)C=CC(=O)C=C3C=C[C@]12O
InChIKey: WBFBBWBCQDOMRR-YOKRQOMXSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at TLR4 (unknown origin) expressed in human AD293 cells assessed as inhibition of LPS/ATP-stimulated TLR4/NF-kB signaling pathway after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 611.69, ALogP 3.91, HBA 9, HBD 3, PSA 143.25, QED 0.33
Compound (SMILES): O=C(O)c1cc2ccccc2cc1O[C@H]1CN[C@H](C(=O)O)C1
InChIKey: DHPQJRYFIYLEEK-YPMHNXCESA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]NF608 from eGFP-fused recombinant rat full length GluK1 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 301.3, ALogP 1.73, HBA 4, HBD 3, PSA 95.86, QED 0.8
Compound (SMILES): O=C(NO)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIKey: JNYIEBBLUKCAAW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 324.4, ALogP 1.08, HBA 4, HBD 2, PSA 86.71, QED 0.64
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)C(C)C
InChIKey: ODAZGDXFSFEAAA-SHNDDRJUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Irreversible inhibition of human 20S proteasome beta5 subunit using suc-LLVY-AMC as substrate after 4 hrs at 30 mins time interval by fluorescence assay
Measurement: Ki = 374.9 nM (pChEMBL 6.429999828338623)
Descriptors: MW 531.72, ALogP 1.52, HBA 7, HBD 3, PSA 151.04, QED 0.19
Compound (SMILES): CC(C)=C/C=C1/C(=O)N(C)c2ccccc21
InChIKey: WJYVWRXGGWOEMJ-FMIVXFBMSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) using PHOME as substrate after 40 mins by fluorescence photometric method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 213.28, ALogP 3.01, HBA 1, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): Cc1c(C#Cc2cnc(N)nc2)cccc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIKey: CVEHYKBSCFIYCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT D816H mutant (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 325.8 nM (pChEMBL 6.489999771118164)
Descriptors: MW 508.55, ALogP 3.79, HBA 6, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): COc1cc2c(ccc(=O)n2C)cc1N(C)S(=O)(=O)c1ccc(C#N)cc1
InChIKey: VJMFXYHNFZQGEM-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 383.43, ALogP 2.24, HBA 6, HBD 0, PSA 92.4, QED 0.69
Compound (SMILES): Cc1cc(C)cc(C2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3F)c(Cl)c2)c1
InChIKey: ZSXFIQRCVUEZOS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from recombinant human mu-opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 452.96, ALogP 6.32, HBA 3, HBD 1, PSA 55.56, QED 0.48
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4cccnc4)nc3C2=O)COc2ccccc21
InChIKey: MNTJPDGUOZGMEM-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propyl)amino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f]-[1,3,2]diazaborinin-4-ium-5-uide binding to human N-terminal GST/His-tagged RIPK1 (1 to 375 residues) expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 403.44, ALogP 1.75, HBA 6, HBD 0, PSA 80.56, QED 0.67
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1ccccc1O2
InChIKey: CELKOILEYZKYEN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 439.53, ALogP 4.35, HBA 6, HBD 0, PSA 74.6, QED 0.59
Compound (SMILES): CC1(C)Oc2cc(C#Cc3ccc(C(F)(F)F)cc3Cl)ccc2-c2nc(-c3c(F)cccc3Cl)[nH]c21
InChIKey: RXOROXOZUXYILF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 531.34, ALogP 8.24, HBA 2, HBD 1, PSA 37.91, QED 0.2
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cc(Cl)cc24)CCCN(c2cc(C(=O)O)cc4c2ccn4C)C3=O)cc(C)c1Cl
InChIKey: LRGBYYQSTYTTSC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): CCc1ccc(/C=C2\SC(=O)N(CCCCNC(=O)c3ccc(Nc4ccc([N+](=O)[O-])c5nonc45)cc3)C2=O)cc1
InChIKey: KVORBKCMFAWTBZ-ULJHMMPZSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to recombinant full-length N-terminal hexahistidine-tagged c-Myc (353 to 437 residues) bHLH-ZIP domain (unknown origin) expressed in Escherichia coli BL21 DE3 (pLysS) by fluorescence polarization assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 586.63, ALogP 5.68, HBA 10, HBD 2, PSA 160.57, QED 0.1
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cccc(N)c3)[nH]c3ccc(Cl)cc23)c1
InChIKey: DYSAONVHJLEPIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 NL4-3 reverse transcriptase His-tagged p66/p51 associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 467.98, ALogP 4.78, HBA 4, HBD 3, PSA 105.05, QED 0.37
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)c[nH]1
InChIKey: RGFDFMHUPCZVND-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His-tagged human CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 187.2, ALogP 1.18, HBA 2, HBD 2, PSA 71.77, QED 0.74
Compound (SMILES): COC(=O)c1ccc(CN2CCC(NC(=O)c3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: FUZAVUNXERGYBW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of human GAT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.32, ALogP 4.17, HBA 4, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): NP(=O)(OCCCCOc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)N(CCCl)CCCl
InChIKey: KAQHUJGJYUUQSI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 591.27, ALogP 6.16, HBA 6, HBD 2, PSA 102.6, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2F)cc1
InChIKey: SYPJMOYFNPZHIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 327.31, ALogP 2.26, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): COc1ccc(Br)cc1/C=C/C(=O)NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: FVGRFGLSGZUBIK-JHAORNMHSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Inhibition of recombinant human alpha GAL-A using 4-methylumbelliferyl alpha-D-galactopyranoside as substrate at pH 7 after 15 mins by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 401.26, ALogP -0.36, HBA 6, HBD 5, PSA 111.05, QED 0.42
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)c(O)c([123I])cc12
InChIKey: MPRZFAHKURXPMZ-KIWWSDKQSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity (unknown origin) in cell free system using sulforhodamine labeled primer measured after 30 mins by telomerase repeat amplification protocol assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 412.13, ALogP 2.89, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-n3cccn3)cc2)sc1S(N)(=O)=O
InChIKey: CQSIGYGAGJNSSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human Carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 391.48, ALogP 1.49, HBA 7, HBD 1, PSA 111.18, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: MSMZDSUDKUSJQR-OIJLSCDASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2 receptor expressed in CHO cell membranes after 120 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 1851.24
Compound (SMILES): C[C@@H]1CNCCN1C(=O)c1nc(Nc2cc(C3CC3)[nH]n2)c2cc(Cl)ccc2n1
InChIKey: GPOFFPKHCADYGY-LLVKDONJSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain using coumarin and fluorescein-labeled ser/thr19 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 411.9, ALogP 3.06, HBA 6, HBD 3, PSA 98.83, QED 0.61