lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIKey: XBSKGSWBOBJPLU-JDOFTSHGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO-K1 cells assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 20 mins by Microscintillation counting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 331.24, ALogP 2.8, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): Cc1cccc(-c2c([C@H](C)Nc3nc(N)nc(N)c3C#N)cc3ccc(F)cn3c2=O)c1
InChIKey: NNGKNLLIJRUUIP-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human MDA-MB-453 cells assessed as reduction in phosphorylation of AKT at 473 measured after 1 hr by alpha screen assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 429.46, ALogP 3.41, HBA 8, HBD 3, PSA 135.12, QED 0.45
Compound (SMILES): NCCCCCCN1CC[C@H]2COc3ccccc3[C@H]21
InChIKey: KFXBBYILQQMVHC-YOEHRIQHSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 mins followed by NADPH addition and measured up to 50 mins relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.41, ALogP 2.96, HBA 3, HBD 1, PSA 38.49, QED 0.81
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3nc(N4CCOCC4)ncc3C2)c(O)cc1O
InChIKey: ODBMFCRSLAVOJV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 398.46, ALogP 2.05, HBA 7, HBD 2, PSA 99.02, QED 0.82
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)ccc(-c2ccc(F)nc2)c1F
InChIKey: PRSGCCUIEFHFFU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B1 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 455.37, ALogP 4.53, HBA 4, HBD 3, PSA 99.77, QED 0.3
Compound (SMILES): O=c1c(-c2ccc(OC(F)F)cc2)c2nc(OCC(F)F)ccc2nn1-c1ccc2ncsc2c1
InChIKey: CQIGXCZYULOKHV-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins by S-adenosyl methionine assay kit method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 502.45, ALogP 5.3, HBA 8, HBD 0, PSA 79.13, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc1
InChIKey: CFFQCZLSZQGOOU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate preincubated with substrate followed by enzyme addition by FRET assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 352.35, ALogP 2.37, HBA 8, HBD 0, PSA 101.43, QED 0.52
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(CCCNC(=N)N)C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: YDZQPKRRPVPMCL-NETOACFBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R by alphascreen cAMP assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 977.14, ALogP -1.27, HBA 10, HBD 9, PSA 311.42, QED 0.06
Compound (SMILES): CN(C)CCn1cc2cc(NC(=O)c3nc(C(F)(F)F)cs3)c(C(C)(C)O)cc2n1
InChIKey: XFKVPKAIRYWQSW-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 441.48, ALogP 3.55, HBA 7, HBD 2, PSA 83.28, QED 0.61
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCOCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: JPVFWDNAZUDPBW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 cells using kinase substrate22 by mobility shift assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1074.65
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)cccc5[nH]4)c3c2)c1
InChIKey: BVGYLTDBERXWRD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 444.54, ALogP 6.66, HBA 4, HBD 3, PSA 82.28, QED 0.28
Compound (SMILES): N#Cc1ncc(N2C(=O)C3(CCCCC3)N(c3ccc4c(c3)COC4=O)C2=S)cc1C(F)(F)F
InChIKey: RVFVSIITWAYIGC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) expressed in HEK293 cells using DHT as substrate preincubated for 30 mins followed by substrate addition measured after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 93.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 486.48, ALogP 4.48, HBA 6, HBD 0, PSA 86.53, QED 0.46
Compound (SMILES): Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(F)cc(Br)c32)cc1
InChIKey: SJVIFAHEYOYBDV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin) assessed as NADH formation using propionaldehyde as substrate
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 422.28, ALogP 3.44, HBA 4, HBD 2, PSA 87.25, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1/C=N/n1c(-c2ccc3ccccc3c2)n[nH]c1=S
InChIKey: NDYRCJYMJBUTDH-CIAFOILYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human Glyoxalase-1 expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 374.43, ALogP 4.34, HBA 5, HBD 2, PSA 83.27, QED 0.41
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C(OC(=O)c4ccc(Cl)c(Cl)c4)C(C)(C)C)cc3F)c2cc1OC
InChIKey: LIYKWXFONDMANY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 18.66 nM (pChEMBL 7.730000019073486)
Descriptors: MW 601.46, ALogP 7.7, HBA 7, HBD 1, PSA 95.98, QED 0.21
Compound (SMILES): Cc1c(CNc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: FKUQPYNPJVKMKE-SSEXGKCCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 579.65, ALogP 5.03, HBA 8, HBD 4, PSA 133.07, QED 0.18
Compound (SMILES): CN1C(=O)CCC(N2C(=O)c3cccc(NCCCCCC4CCN(CCNC(=O)c5cc6c(o5)C(=O)c5ccccc5C6=O)CC4)c3C2=O)C1=O
InChIKey: XVEIESGZWQMPSC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HEK293 cells expressing SIE-luc2P preincubated for overnight followed by IL-6 stimulation and measured after 24 hr by Bio-Glo luciferase reagent based microplate reader assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 707.78, ALogP 3.91, HBA 10, HBD 2, PSA 166.41, QED 0.16
Compound (SMILES): CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCNCC2)n1
InChIKey: JQKHNOMCPDERNG-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 394.52, ALogP 1.7, HBA 6, HBD 2, PSA 73.39, QED 0.71
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1
InChIKey: MFQCDYCDOQRRPM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 488.56, ALogP 5.61, HBA 6, HBD 3, PSA 125.13, QED 0.28
Compound (SMILES): COc1cccc(-c2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)c1
InChIKey: MHPMXOZJWMMUBD-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 4 hrs by FP assay
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 417.51, ALogP 4.48, HBA 6, HBD 1, PSA 70.59, QED 0.66
Compound (SMILES): CN(C)c1ccc(/N=N\c2ccc(C(=O)Nc3cc(-c4cccs4)ccc3O)cc2)cc1
InChIKey: PNYUFPRPRATUNE-DQSJHHFOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Light-dependent inhibition of recombinant full length human HDAC2 expressed in baculovirus infected Sf9 insect cells preincubated for 1 hr in presence of LED light irradiation followed by substrate addition and measured for 30 mins by fluorescence method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 442.54, ALogP 6.85, HBA 6, HBD 2, PSA 77.29, QED 0.25
Compound (SMILES): Cc1cc(C)cc(CN2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: XPBIDDJZSYVDJZ-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 492.64, ALogP 5.07, HBA 4, HBD 1, PSA 77.92, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCCCCNC(=O)C1CCCCNC(=O)CCN2C(=O)CC(SC[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc3c[nH]cn3)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)CSC3CC(=O)N(CCC(=O)N1)C3=O)C2=O
InChIKey: KCYMNEJCRQDODN-WFIJLYQTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 0% HSA
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 4261.94
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NC(C)C(C)C)cc1
InChIKey: KVWAOPBOIVEUHQ-LMBUJBDKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 452.64, ALogP 5.62, HBA 3, HBD 2, PSA 67.43, QED 0.44
Compound (SMILES): Nc1cc(F)c(S(=O)(=O)N2CCC(O)CC2)cc1C(=O)Nc1ccc(F)c(C(F)F)c1
InChIKey: MHCNWGDMXZHYMZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human liver microsome CYP1A2 using phenacetin as substrate incubated for 20 mins by LC-MS/MS with HPLC analysis
Measurement: IC50 = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 461.44, ALogP 2.88, HBA 5, HBD 3, PSA 112.73, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3ccc(Cl)c(Br)c3)nc2c1
InChIKey: NVUOAVLLOAQAJT-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 352.58, ALogP 4.55, HBA 3, HBD 1, PSA 71.82, QED 0.54
Compound (SMILES): COc1ccc(-c2cccc(C#N)c2)n2nc(C3(CCCO)CC3)nc12
InChIKey: XWRPZIPXPPKKSN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 348.41, ALogP 3.08, HBA 6, HBD 1, PSA 83.44, QED 0.74
Compound (SMILES): CCN(CC)C(=O)c1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: QKNMROSTKBHDDS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cells after 90 mins by scintillation counting method
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 341.84, ALogP 4.22, HBA 3, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): C=CC(=O)NC(C)c1ccc(-c2ccc([C@H](C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)cn1
InChIKey: MGGBKJGXXRYGKD-VYRBHSGPSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Inhibition of kinase tracer 236 binding to CDK13 (unknown origin) by FRET based Lantha screen Eu kinase binding assay
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 429.52, ALogP 4.45, HBA 4, HBD 3, PSA 99.77, QED 0.46
Compound (SMILES): Nc1c(C(=O)O)c(-c2ccc(Cl)cc2)cn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: BEJIOUQDWXUSQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 128.4 nM (pChEMBL 6.889999866485596)
Descriptors: MW 391.84, ALogP 2.73, HBA 5, HBD 3, PSA 128.41, QED 0.63
Compound (SMILES): N[C@@H]1CCCN(c2cc(NCCc3ccc(Cl)cc3Cl)n3nccc3n2)C1
InChIKey: LUYQJVLYJFMUSV-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells using AP-AFC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 405.33, ALogP 3.62, HBA 6, HBD 2, PSA 71.48, QED 0.68
Compound (SMILES): Cn1ncc2c(NC(=O)NCc3cc(C(C)(C)C)nn3-c3ccc(C(C)(C)C)cc3)cccc21
InChIKey: OBQJXDFUIIBWHC-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 CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 458.61, ALogP 5.68, HBA 5, HBD 2, PSA 76.77, QED 0.41
Compound (SMILES): O=C(NCCCCO)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ncn1
InChIKey: SCZSOLFNVLQXMA-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 488.49, ALogP 4.42, HBA 5, HBD 2, PSA 78.35, QED 0.36
Compound (SMILES): Cc1ccc([C@@H](Oc2ccc(C(=O)N[C@@H]3CCCN(C(=O)[C@H]4COC(=O)C4)C3)nc2)[C@H](C)NC(=O)C(F)(F)F)cc1
InChIKey: XJRABYCSGVKSNC-PLLBJWBMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in PBMC assessed as inhibition of LPS-induced TNFalpha release
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 576.57, ALogP 2.86, HBA 7, HBD 2, PSA 126.93, QED 0.46
Compound (SMILES): C[C@H](c1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1)N(CC1CC1)c1nc2c(C(=O)O)cccc2o1
InChIKey: GWMHBNLILWZSAQ-MRXNPFEDSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 496.52, ALogP 5.51, HBA 7, HBD 2, PSA 125.46, QED 0.29
Compound (SMILES): COC(=O)CC[C@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: NIGWAKMPTZHINX-GNKBHMEESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by luminescence assay
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 407.55, ALogP 4.7, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2cnn3ccccc23)n1
InChIKey: IBTGWVCMBUIRDC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 3646 nM (pChEMBL 5.440000057220459)
Descriptors: MW 362.4, ALogP 3.21, HBA 7, HBD 2, PSA 102.03, QED 0.58
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNCC2CNCc3ccccc32)[C@@H](O)[C@H]1O
InChIKey: XHSFTSRTNFFZBE-PNODFLSHSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using PEA as substrate in presence of 100 uM AdoMet as co-substrate by Sigma-plot analysis
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 485.61, ALogP 0.63, HBA 11, HBD 5, PSA 143.37, QED 0.27
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCCc2ccccc2)CC1
InChIKey: MXCJGJFHRSTAIG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from recombinant human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 406.9, ALogP 4.65, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C1CCSC[C@@H](C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1
InChIKey: NBIIUIHRGWJMKK-JTQLQIEISA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor expressed in HEK293 cells co- expressing GIRK channel by thallium mobilization assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 386.32, ALogP 3.28, HBA 3, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc(OC)nc2OC)[nH]1
InChIKey: UATFOQLTQPSSIR-PKTZIBPZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 525.69, ALogP 4.7, HBA 7, HBD 2, PSA 109.44, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)C(=O)N1CCC(c2ccnc3ccnn23)CC1
InChIKey: PAYKQGLMEABYAV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 384.83, ALogP 2.12, HBA 6, HBD 1, PSA 92.49, QED 0.68
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: FYAXJKADJJRRRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K9 cell membranes measured after 3 hrs by radioligand competition binding assay
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 834.1, ALogP 8.14, HBA 7, HBD 2, PSA 106.69, QED 0.06
Compound (SMILES): O=C(NCCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C1=CC2C=CC1CC2
InChIKey: DHIPETZJOKCSCR-MUKWLTJGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Irreversible agonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cells assessed as stimulation of ERK1/2 phosphorylation incubated for 5 mins
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 554.69, ALogP 2.61, HBA 10, HBD 5, PSA 154.65, QED 0.17
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HZQNRUFUQKWDDH-RRRCILPDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1680.89
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cc2cc(=O)oc3cc(O)ccc23)cc1
InChIKey: CVLJFUWZRFVKET-URLMMPGGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 608.71, ALogP 3.49, HBA 8, HBD 3, PSA 146.38, QED 0.2
Compound (SMILES): COc1ccc(-c2cccc3c2oc(=O)n3CC(=O)O)cc1OC
InChIKey: WTBFCHVNPWFJEA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 assessed as reduction in NADPH oxidation using D,L-glyceraldehyde and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 329.31, ALogP 2.36, HBA 6, HBD 1, PSA 90.9, QED 0.77
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cncc(F)c1
InChIKey: QLWGSXWLXIBFPF-JTQLQIEISA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110alpha/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 392.37, ALogP 3.12, HBA 8, HBD 2, PSA 118.33, QED 0.55
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3cc(C)nc(C)n3c2=O)cc1
InChIKey: DLEOVPISZLBGMK-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 339.4, ALogP 1.69, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): N#Cc1ccc(CCNC2CCc3c(c(C(=O)N4CCCCC4)nn3-c3ccccc3)C2)cc1
InChIKey: ROLXOEHRUAXQAP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin)
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 453.59, ALogP 4.06, HBA 5, HBD 1, PSA 73.95, QED 0.61
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(Oc3ccc(F)cc3)cc2)[C@H]1NC(C)=O
InChIKey: VSBIKNBEOLAZRX-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 484.57, ALogP 4.57, HBA 5, HBD 3, PSA 96.89, QED 0.43
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1c(Cl)ccc2c1-c1nccc3cccc(c13)C2=O
InChIKey: RFYGTCNSGBRUEH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 447.97, ALogP 5.69, HBA 4, HBD 1, PSA 62.3, QED 0.39
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4nccnc4C4CC4)nc3n(C(C)C)c2=O)nc1
InChIKey: UCTGWVGKIXKHJU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at GAL4 DBD-fused human RORgamma LBD expressed in pGL4.3 luc2P/GAL4UAS/hygro and pBIND transfected HEK293 cells assessed as inhibition of RORgamma driven transcriptional activity incubated for 20 to 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 506.59, ALogP 2.9, HBA 11, HBD 1, PSA 145.51, QED 0.38
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2cnc(-c3c[nH]c4ncccc34)s2)c1
InChIKey: CPKDLTHRSGOKHW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 427.51, ALogP 3.24, HBA 6, HBD 3, PSA 116.84, QED 0.44
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CCCC4)c(Cl)cn2)C1
InChIKey: AKIBGBJFUGFCIJ-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Reversible inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2 CTD phosphorylation at Ser2 residues preincubated for 6 hrs followed by compound washout and measured after 0.5 to 2 hrs by immunofluorescence assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 415.93, ALogP 3.57, HBA 5, HBD 2, PSA 88.91, QED 0.8
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)CNC1=O
InChIKey: ZQDOELMUWDIGTJ-ZBCMEMONSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in 293T cells using Ac-KGLGK(Ac)-MCA as substrate incubated for 30 mins in presence of 0.1 mM DTT by fluorescence plate reader assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 528.7, ALogP 0.92, HBA 8, HBD 4, PSA 142.7, QED 0.24
Compound (SMILES): CCC(=O)c1ccc(-c2cn(-c3ccc(CCN4CCc5cc(OC)c(OC)cc5C4)cc3)nn2)cc1NC(=O)c1cccc(C)n1
InChIKey: ZCLDHRSUDWODEG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 in human MCF7/Topo cells assessed as accumulation of substrate Hoechst 33345 stain measured after 2 hrs by fluorometric microplate reader assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 630.75, ALogP 6.1, HBA 9, HBD 1, PSA 111.47, QED 0.17
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc(N/N=C/c3cccc(O)c3)n2)cc1
InChIKey: BJNKRYAVNXGRPH-VCHYOVAHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate measured after 10 mins by fluorometric based multimode microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.46, ALogP 3.37, HBA 7, HBD 2, PSA 91.65, QED 0.53
Compound (SMILES): C#CCNC1CCc2c(OCCCCCN3CCN(c4cccc5c4ccn5Cc4cccc(Cl)c4)CC3)cccc21
InChIKey: PGKATOLEFVWLSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta plate reader method
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 581.2, ALogP 6.92, HBA 5, HBD 1, PSA 32.67, QED 0.15
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](NC(=O)c2cnc3sc(-c4cncs4)cc3c2NC(C)C)CC1
InChIKey: KUSFXSFMKTYASC-SHTZXODSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using IPTSPITTTYFFFKKK peptide as substrate in presence of ATP measured after 60 mins by fluorescence assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 457.63, ALogP 4.42, HBA 7, HBD 3, PSA 96.01, QED 0.51
Compound (SMILES): O=c1ccc2cc(O)c(O)c(CN3CCC(O)CC3)c2o1
InChIKey: RBHMNRCWVSQPHJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 291.3, ALogP 1.16, HBA 6, HBD 3, PSA 94.14, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCO)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: NBWFNTKMIVTHAQ-MCWAAHJHSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 27432 nM (pChEMBL 4.559999942779541)
Descriptors: MW 1065.14
Compound (SMILES): COc1cc(N2CCN(C)CC2=O)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C
InChIKey: OIQWSCPTVRVOGE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of Focal adhesion kinase (unknown origin) using Tyr 07 peptide substrate incubated for 60 mins at room temperature followed by 60 mins development reaction measured fluorescence by Z-LYTE assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 494.58, ALogP 2.63, HBA 10, HBD 1, PSA 107.03, QED 0.59
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)N(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIKey: LCQOTABBXMKKBW-UIOOFZCWSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 11150 nM (pChEMBL 4.949999809265137)
Descriptors: MW 532.64, ALogP 2.18, HBA 5, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccnc(Cl)n2)CC1
InChIKey: JHWZDVXWGLCPBU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced channel activation
Measurement: IC50 = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 352.23, ALogP 3.14, HBA 4, HBD 1, PSA 61.36, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)o2)cc1
InChIKey: OSCZMQVOFLXICP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 710.7 nM (pChEMBL 6.150000095367432)
Descriptors: MW 408.44, ALogP 2.25, HBA 7, HBD 2, PSA 128.18, QED 0.6
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CCCC(=O)O)c1ccccc1Cl
InChIKey: ZIDVHLLOHYVUEZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 565.9, ALogP 7.39, HBA 3, HBD 2, PSA 79.29, QED 0.22
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1)CC/C=C(\C)C(=O)N1CCCCC1
InChIKey: NGXWBMAMCHPHGC-SQDBDZGRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21(DE3) assessed as reduction in LTB4 and 5-H(P)ETE formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.76, ALogP 8.28, HBA 3, HBD 1, PSA 49.77, QED 0.26
Compound (SMILES): COc1cc(OCc2ccnc(NC(C)=O)c2)cc2sc(N[C@@H]3CCCC[C@H]3O)nc12
InChIKey: RDBUGEQMUYFTQS-IAGOWNOFSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by Eu-labeled anti-His antibody addition and measured after 90 mins by FRET based LanthaScreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 442.54, ALogP 3.95, HBA 8, HBD 3, PSA 105.6, QED 0.51
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1cccc3ccncc13)CC2
InChIKey: AFRWXUHHVVJUHP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 3140 nM (pChEMBL 5.5)
Descriptors: MW 392.89, ALogP 4.06, HBA 4, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): O=C(Nc1cccc(Cl)c1Cl)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIKey: DIVQRWBCIWJRPQ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 414.29, ALogP 5.48, HBA 3, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1nccc(C(F)c2cc(F)cc(C(F)(F)F)c2)n1
InChIKey: JHSALYXRWZRQIF-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 478.42, ALogP 4.11, HBA 5, HBD 2, PSA 78.35, QED 0.52
Compound (SMILES): COc1ccc(CCc2cccc3c2oc(=O)n3CC(=O)O)cc1
InChIKey: SXUJRIOFQPJXCB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 assessed as reduction in NADPH oxidation using D,L-glyceraldehyde and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 124.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 327.34, ALogP 2.47, HBA 5, HBD 1, PSA 81.67, QED 0.75
Compound (SMILES): O=C(Nc1noc2ccccc12)N1C[C@H]2CN(Cc3ccc(Oc4ccc(Cl)cc4)cc3)C[C@H]2C1
InChIKey: MPRAUVNICBSVLO-BGYRXZFFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 5333 nM (pChEMBL 5.269999980926514)
Descriptors: MW 488.98, ALogP 5.87, HBA 5, HBD 1, PSA 70.84, QED 0.38
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCN(CCCCCCNC(=O)CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)n1
InChIKey: QBPVFCNYKUENHU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 991.16, ALogP 6, HBA 13, HBD 5, PSA 224.25, QED 0.05
Compound (SMILES): N#Cc1c(Cn2c(=O)n(C[C@H]3CC[C@H](C(=O)Nc4ccncc4)CC3)c(=O)c3c(Cl)cccc32)cccc1C(F)(F)F
InChIKey: QWYZLCULSMFWLC-WGSAOQKQSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 596.01, ALogP 5.6, HBA 7, HBD 1, PSA 109.78, QED 0.31
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2cccc(F)c2)CC1
InChIKey: GYXMJTYHEMJQBD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 345.8, ALogP 4.21, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)N[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: MZVRYYXRBNIWGJ-HAWMADMCSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between exogenous LDL and HDL in 2% human serum
Measurement: IC50 = 2779 nM (pChEMBL 5.559999942779541)
Descriptors: MW 636.53, ALogP 9.34, HBA 2, HBD 1, PSA 41.57, QED 0.27
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)on1
InChIKey: JRYONLFFBJHRGA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin)
Measurement: IC50 = 157.05 nM (pChEMBL 6.800000190734863)
Descriptors: MW 518.6, ALogP 4.87, HBA 9, HBD 2, PSA 106.16, QED 0.32
Compound (SMILES): c1cc2[nH]c(-c3n[nH]c4ccc(-c5cncc(CN6CCCCC6)c5)cc34)cc2cn1
InChIKey: JJHWWHYJAOGNHI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 408.51, ALogP 5.15, HBA 4, HBD 2, PSA 73.49, QED 0.43
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2ncsc2c1
InChIKey: LGZJVCBTCCGZTI-HWLDZIHSSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of recombinant human His6-tagged Galectin-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 565.99, ALogP 2.83, HBA 10, HBD 2, PSA 122.83, QED 0.34
Compound (SMILES): COc1cccn2c(=O)n(-c3cccc(-c4ccc(C(N)=O)c5[nH]c6cc(C(C)(C)O)ccc6c45)c3C)c(=O)cc12
InChIKey: YSLQGJFYBNLPDI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos B cells assessed as reduction in goat anti human IgM-stimulated calcium flux preincubated for 1 hr followed by goat anti human IgM addition and measured for 180 secs by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 548.6, ALogP 4.4, HBA 7, HBD 3, PSA 131.82, QED 0.29
Compound (SMILES): CC(CS(C)(=O)=O)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIKey: LKUPNKBXURRSFJ-RXUYWNQFSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincubated for 15 mins followed by AMP addition and measured after 10 mins by malachite green reagent based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 569.96, ALogP 0.41, HBA 12, HBD 5, PSA 206.22, QED 0.2
Compound (SMILES): Cc1ccnc(Nc2cc(N3CCNCC3)nc3ccnn23)c1
InChIKey: GSWAYVGPMCHSSU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells using AP-AFC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.38, ALogP 1.59, HBA 7, HBD 2, PSA 70.38, QED 0.77
Compound (SMILES): O=C(Oc1nsnc1N1CCCCC1)C1CCOCC1
InChIKey: ANMDGJCXRAIEMH-UHFFFAOYSA-N
Target: Immunoglobulin A1 protease autotransporter (SINGLE PROTEIN), Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
UniProt: P44969
Assay: Inhibition of Haemophilus influenzae Rd IGA1 protease expressed in Escherichia coli BL21(DE3) preincubated for 1 hr followed by substrate addition and measured after 2 hrs by sandwich ELISA
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 297.38, ALogP 1.86, HBA 7, HBD 0, PSA 64.55, QED 0.79
Compound (SMILES): Nc1cc(Cc2ccc3ccccc3c2)c2nn[nH]c2n1
InChIKey: VLCJWTGGMJFGGC-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins in presence of 240 mM NaCl and 10 uM H2O2 by aminophenyl fluorescein based assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 275.31, ALogP 2.68, HBA 4, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): CC(=O)Nc1nc2cc(F)ccc2s1
InChIKey: DPZGAHUPXGKUDW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 210.23, ALogP 2.39, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1cccs1
InChIKey: FRVZZHQYKGFUEH-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 573.73, ALogP 4.47, HBA 11, HBD 2, PSA 113.33, QED 0.32
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: REZPOKXOOCMYOG-SYUAEKOOSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at human RXFP4 transfected in CHO-K1 cells co-transfected with pCRE-beta-galactosidase reporter plasmid assessed as inhibition of forskolin-induced cAMP accumulation measured after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 3544.15
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(Cl)cnn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: QUQGITMYEDZLHS-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.76, ALogP 2.32, HBA 7, HBD 1, PSA 90.52, QED 0.69
Compound (SMILES): FC(F)(F)c1ccc(SSc2nccs2)cc1
InChIKey: DOTFSDHCBOMEAB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 293.36, ALogP 4.96, HBA 4, HBD 0, PSA 12.89, QED 0.74
Compound (SMILES): COc1ccc(C(=O)N2CC[C@@H](C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc1OC
InChIKey: ZAFKDTQHXWRSKP-TZMCWYRMSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 431.44, ALogP 3.34, HBA 7, HBD 0, PSA 81.85, QED 0.62
Compound (SMILES): Cc1nn(-c2ccccn2)c2c1C(=O)CC(C)(C)C2Cl
InChIKey: SYZBDRAVMIGRCK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 289.77, ALogP 3.47, HBA 4, HBD 0, PSA 47.78, QED 0.76
Compound (SMILES): CCC/C=C/C(=O)Nc1cccc(Oc2nc(Nc3cccc(C#N)c3)nc3c2CSCC3)c1
InChIKey: QORMDDFDAKOUCF-NYYWCZLTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using FAM-labelled peptide as substrate incubated for 10 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.59, ALogP 5.97, HBA 7, HBD 2, PSA 99.93, QED 0.39
Compound (SMILES): COc1ccc(-c2cccc(=O)[nH]2)cc1
InChIKey: CPWZKIADDMJUIF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to full length biotinylated 6His/Avi-tagged/Tev-fused human MEK1 expressed in Escherichia coli in presence of AMP-PNP by SPR assay
Measurement: Kd = 572000 nM (pChEMBL 3.240000009536743)
Descriptors: MW 201.22, ALogP 2.05, HBA 2, HBD 1, PSA 42.09, QED 0.81
Compound (SMILES): CC(C)=C1C(=O)Nc2ccc(NS(=O)(=O)c3cccc4ccccc34)cc21
InChIKey: WSOIWDXKJUMMKR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) preincubated for 15 mins followed by peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 378.45, ALogP 4.39, HBA 3, HBD 2, PSA 75.27, QED 0.66