lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Cn1nc(C(=O)N[C@@H]2CCN(C#N)C2)c2ccc(-c3cnn(C)c3)cc21
InChIKey: SUTKNBNAMZDBAG-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 391.48, ALogP 2.38, HBA 7, HBD 1, PSA 91.77, QED 0.67
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(OCc4cocn4)c(CN)c3)ccc12
InChIKey: JUUSNAFIFJKARW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 360.42, ALogP 3.82, HBA 6, HBD 2, PSA 100.19, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)NS(=O)(=O)c3cccs3)cc21
InChIKey: NMUJXYWKRSUNQO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 464.49, ALogP 5.04, HBA 5, HBD 1, PSA 68.17, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(NCc4ccc(NC(=O)CC#N)cc4)ncn3)cc2)CC1
InChIKey: GRIJUDAXCVMWOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 1242 nM (pChEMBL 5.909999847412109)
Descriptors: MW 456.55, ALogP 3.44, HBA 8, HBD 3, PSA 109.21, QED 0.47
Compound (SMILES): COc1ccc(-c2nc(NCCOc3ccc(/C=C/C(=O)NO)cc3OC)cc3c2[nH]c2ccccc23)cc1
InChIKey: ZTZXPNUEFFOZFT-RIYZIHGNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins by fluorimetric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 524.58, ALogP 5.41, HBA 7, HBD 4, PSA 117.73, QED 0.08
Compound (SMILES): Nc1n[nH]c2ccc(C(=O)Nc3c(Cl)cccc3Cl)cc12
InChIKey: IEYXJSQBMWIACG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) after 1 hr FRET-based Z'-Lyte assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 321.17, ALogP 3.7, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): O=C(COc1ccc2c(=O)ccoc2c1)Nc1cccc(NC(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIKey: HBHUKBPASALWHO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 498.41, ALogP 4.96, HBA 6, HBD 2, PSA 106.87, QED 0.37
Compound (SMILES): Cn1c(SCCCN2CCC(C)(C)CC2)nnc1-c1ccccc1
InChIKey: KNJYSVPTKHXEGZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from recombinant human D2 long receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 59994 nM (pChEMBL 4.21999979019165)
Descriptors: MW 344.53, ALogP 4.09, HBA 5, HBD 0, PSA 33.95, QED 0.58
Compound (SMILES): Cc1nn(-c2cccc(CN)c2)c(C)c1-c1ccc(F)cc1
InChIKey: CDKLLCVSMDBMKL-UHFFFAOYSA-N
Target: Acid-sensing ion channel 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q925H0
Assay: Inhibition of pH 5.5-stimulated mouse ASIC2a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 295.36, ALogP 3.75, HBA 3, HBD 1, PSA 43.84, QED 0.8
Compound (SMILES): C[C@@H](Cc1cccc(-c2cc(Cc3ccccc3)ccc2C(N)=O)c1)C(=O)O
InChIKey: PXRCDPVYRPKGGI-INIZCTEOSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of recombinant sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by colorimetric method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 373.45, ALogP 4.31, HBA 2, HBD 2, PSA 80.39, QED 0.65
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCN(C)CC2)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIKey: WGXVVRIYCSLFHI-WAXNDSDYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum N-terminal His6-tagged falcipain-2 (35 residues) expressed in Escherichia coli M15 pREP4 using Z-Lue-Arg-AMC as substrate measured after 30 mins by spectrofluorometric method
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 771.02, ALogP 5.29, HBA 7, HBD 4, PSA 152.94, QED 0.18
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CC[C@@H]4CN(C#N)C[C@@H]43)on2)cc1
InChIKey: LVLDVEIEEYCFQX-CJNGLKHVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 338.37, ALogP 1.98, HBA 6, HBD 0, PSA 82.6, QED 0.8
Compound (SMILES): COc1ccc([C@H]2c3cccc(c3O)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@@H](OC)C[C@@H]2C)cc1
InChIKey: KMDLWIUZTCBENC-XQQSRJNLSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescent labelled-VER00051001 from N-terminal ATP-binding site of human recombinant HSP90A expressed in Escherichia coli measured after 20 hrs by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 624.78, ALogP 5.67, HBA 8, HBD 4, PSA 149.57, QED 0.25
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(F)c(C(=O)O)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: FPJNPPYFWRUACH-VGOFRKELSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 502.54, ALogP 3.21, HBA 6, HBD 4, PSA 148.93, QED 0.1
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(=O)(O)O)cc2)o1)[C@@H](CC)N(O)C=O
InChIKey: KGDLOJBSDRDZEH-WOJBJXKFSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 566.55, ALogP 2.44, HBA 7, HBD 6, PSA 198.51, QED 0.04
Compound (SMILES): O=C1NC(c2ccsc2)(c2cccc(Oc3ccc(F)cc3)c2)CC(O)=C1Sc1ccccc1Cl
InChIKey: IVBWDVXWSURKDG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 524.04, ALogP 7.66, HBA 5, HBD 2, PSA 58.56, QED 0.27
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4ccnc(NCC5CCNCC5)c4c3)nnc21
InChIKey: MGOSXKXPLHPFEB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of His tagged human recombinant PIM2 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 430.52, ALogP 2.58, HBA 9, HBD 2, PSA 92.5, QED 0.51
Compound (SMILES): Nc1nc(C(=O)N/N=C/c2ccc(Cl)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: DAHUUVUKXLICQH-AWQFTUOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 419.85, ALogP 0.91, HBA 8, HBD 3, PSA 158.35, QED 0.41
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-AREMUKBSSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in CSF1-induced DBA/1J mouse BMMC assessed as reduction in LPS-induced IL6 production preincubated for overnight followed by LPS-stimulation and measured after 6 hrs by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc([C@@H]4CCNC4)cc3)sc2n1
InChIKey: LOXAOCPVUHKVJO-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 380.52, ALogP 3.24, HBA 5, HBD 3, PSA 80.04, QED 0.63
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)C2C3NC(CC3CNC3CCCC3)C2NCc2ccc3ccccc3c2)cc1
InChIKey: SFYSZVJXKDRKMX-UHFFFAOYSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 559.82, ALogP 5.77, HBA 5, HBD 3, PSA 70.23, QED 0.25
Compound (SMILES): CC(C)NC[C@@H](O)COc1ccccc1CCCC(=O)NCCNC(=O)CCCc1ccccc1OC[C@H](O)CNC(C)C
InChIKey: DVVZHJCUNXOYDW-LOYHVIPDSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 614.83, ALogP 2.74, HBA 8, HBD 6, PSA 141.18, QED 0.11
Compound (SMILES): O=c1ccc2c(C(O)CNCCCc3ccc(O)cc3)ccc(O)c2[nH]1
InChIKey: UGZAIPRXVAACBG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 354.41, ALogP 2.2, HBA 5, HBD 5, PSA 105.58, QED 0.42
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN[C@H](C(C)C)C4)cc3)sc2n1
InChIKey: FYAFLRHZPIENEX-FQEVSTJZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.61, ALogP 3.59, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): COc1ccc2c3c1O[C@H]1/C(=N\OCC(=O)NCCN)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: OTBOHHNWTLHCKU-FFMBCHTRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin-2 from DOR in Wistar rat brain membranes after 60 mins by liquid scintillation analysis
Measurement: Ki = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 430.51, ALogP -0.07, HBA 8, HBD 3, PSA 118.64, QED 0.54
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1nc2ccccc2s1
InChIKey: STAXSACHQUSXNS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.44, ALogP 3.99, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CN(C)c1ccc2c(c1)SC(=S)N1CCN=C21
InChIKey: HRRBQSDXCUZKKT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 263.39, ALogP 2.21, HBA 4, HBD 0, PSA 18.84, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)ccc1Cl
InChIKey: QNMCEOIKEURBDB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 429.84, ALogP 4.86, HBA 6, HBD 1, PSA 115.34, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN1CCCCC1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: YRZZHONLBNSKPO-VHHQQZSLSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 980.18, ALogP -0.64, HBA 12, HBD 12, PSA 346.26, QED 0.03
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCCCC1
InChIKey: AKHCKCPDLAYHDW-DEOSSOPVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 475.68, ALogP 1.81, HBA 6, HBD 6, PSA 128.51, QED 0.19
Compound (SMILES): COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: YTBODSVQSOILIJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 505.64, ALogP 3.02, HBA 8, HBD 2, PSA 110.22, QED 0.54
Compound (SMILES): CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(N4CCC4)CC3)cc2C1=O
InChIKey: AWKNGNDTARBKOX-XMMPIXPASA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human whole blood assessed as inhibition of R848-induced IL-6 production preincubated for 90 mins followed by R848 stimulation and measured after 3.5 hrs by MSD assay
Measurement: IC50 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 535.62, ALogP 2.72, HBA 8, HBD 2, PSA 106.31, QED 0.48
Compound (SMILES): O=C1C(CCN2CCCN(c3ccc(Cl)cc3)CC2)=Cc2cc(Cl)ccc21
InChIKey: ZPZUHCZXEFEFGB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK293T cell membranes
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 401.34, ALogP 5.18, HBA 3, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccc(OCCN2CCCC2)cc1)c1ccc(OCCN2CCCC2)cc1O
InChIKey: NNTGLGGIQCYAGA-KPKJPENVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine butyrylcholinesterase using butyrylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 450.58, ALogP 4.24, HBA 6, HBD 1, PSA 62.24, QED 0.41
Compound (SMILES): Nc1cccc(Cl)c1Oc1ccc(CNc2cccc(O)c2)cc1
InChIKey: QWWFKMFYKDRACG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 340.81, ALogP 5.03, HBA 4, HBD 3, PSA 67.51, QED 0.57
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccc(F)cc23)C1
InChIKey: XFQVVQFSDNHKPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from recombinant human 5HT1A receptor expressed in CHO cell membranes measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 528.6, ALogP 5.55, HBA 5, HBD 1, PSA 62.51, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3ncccc3Br)C(C)C2)cc1Cl
InChIKey: HZCJWMYCYMDXPI-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease E397A mutant (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 438.75, ALogP 4.75, HBA 4, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1
InChIKey: JQLUBNSKBPGUSU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 470.53, ALogP 5.36, HBA 5, HBD 2, PSA 97.64, QED 0.4
Compound (SMILES): COC[C@@H](C(=O)N(C)C)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1
InChIKey: RDLZEHWGJJINRA-ZWOKBUDYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Allosteric inhibition of HCV genotype 1a NS5A infected in human W11.8 cells assessed as reduction in viral RNA replication after 4 days by ELISA
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 476.64, ALogP 4.11, HBA 5, HBD 1, PSA 87.15, QED 0.6
Compound (SMILES): O=C(NCCc1cc(C(=O)NO)no1)c1ccc2ccccc2c1
InChIKey: XPCFWBLYYKBDHE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 (1 to 1215 residues) expressed in baculovirus infected sf9 insect cells using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 325.32, ALogP 1.92, HBA 5, HBD 3, PSA 104.46, QED 0.49
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)c(F)c3)sc2n1
InChIKey: FFXYZZRSKAJAPE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.56, ALogP 3.24, HBA 6, HBD 3, PSA 83.28, QED 0.57
Compound (SMILES): CC(C)(C)C(=O)N1N=CCC1c1cccc(Cl)c1
InChIKey: CBDZTOOXTCLDDB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 264.76, ALogP 3.65, HBA 2, HBD 0, PSA 32.67, QED 0.76
Compound (SMILES): c1ccc(-c2cn(Cc3ccc(-c4cccnc4)cc3)nn2)cc1
InChIKey: TYNIZPFUWFETEF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 24.19 nM (pChEMBL 7.619999885559082)
Descriptors: MW 312.38, ALogP 4.06, HBA 4, HBD 0, PSA 43.6, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)C[S+]([O-])CC3)CC1
InChIKey: FNWSNPIZSCHHJZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 5345 nM (pChEMBL 5.269999980926514)
Descriptors: MW 374.47, ALogP 0.91, HBA 6, HBD 1, PSA 84.52, QED 0.8
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)OC(C)(C)C
InChIKey: RTHCPFAYQSPHAZ-PZUNEJSGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 732.78, ALogP 4.11, HBA 11, HBD 5, PSA 240.11, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: BEIFOQGYNJPYEP-BPXGVECKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 693.21, ALogP 0.02, HBA 7, HBD 8, PSA 241.28, QED 0.06
Compound (SMILES): O=C(c1nn(-c2ccccc2)c2c1CC(NCCc1ccc(F)cc1)CC2)N1CCCCC1
InChIKey: KKPOWDWZJRSNTP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma2 receptor (unknown origin) after 120 mins in presence of sigma1 antagonist (+)-SKF10047 by microbeta scintillation counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 446.57, ALogP 4.33, HBA 4, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): CCN1CCN(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccn2)CC1
InChIKey: WLWZCLIYGFDPGU-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal 6-His-tagged IDH1 R132C mutant (unknown origin) expressed in Escherichia coli BL21 cells using alpha-KG as substrate in presence of NADPH incubated for 40 mins by fluorescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 409.62, ALogP 5.11, HBA 4, HBD 1, PSA 39.6, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1cnn(-c2nc3c(c(=O)[nH]2)CCC3)c1
InChIKey: SYESRLROGWWHBF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 406.45, ALogP 1.53, HBA 7, HBD 2, PSA 105.14, QED 0.68
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIKey: JJNHTXUTHLHINR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 375.87, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sc(C(c2ccccc2)c2ccccc2)cc1-c1ccccc1)C(=O)O
InChIKey: PPQUOEXPYZVKST-DEOSSOPVSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3a receptor in human MDM cells assessed as induction of intracellular calcium release measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 526.66, ALogP 5.04, HBA 4, HBD 5, PSA 128.3, QED 0.11
Compound (SMILES): Cc1cccc(Sc2nn([C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)c1
InChIKey: GJKSEDOCJGXBNB-YNEHKIRRSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.52, ALogP 0.74, HBA 11, HBD 3, PSA 168.47, QED 0.48
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: HRYQDHZDJRXLKL-YYXDJDCMSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1635.87
Compound (SMILES): Cc1ccc2nc([C@H](CC3CCN(C(=O)C(C)C)CC3)N3C(=O)CN(c4ccc(Oc5ccccc5)cc4)C3=O)n(-c3ccc(F)cc3)c2c1
InChIKey: MBGJBVDBIAHATP-BHVANESWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after 24 hrs
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 673.79, ALogP 8.06, HBA 6, HBD 0, PSA 87.98, QED 0.15
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(C2CCCCC2)[nH]c2ccccc12
InChIKey: MKFNDDOEEADMLA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Positive allosteric modulatory activity at mouse CB1R expressed in CHO-K1 cells assessed as CP55940-induced beta-arrestin2 recruitment by pathhunter beta-arrestin assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.45, ALogP 5.62, HBA 2, HBD 1, PSA 58.93, QED 0.48
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(CN4CCOCC4=O)c(C=O)nc32)ncc1C#N
InChIKey: VHGWZVVNPZZQME-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 494.51, ALogP 1.53, HBA 9, HBD 1, PSA 146.98, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N2
InChIKey: MBGPBHRYFCMIPN-XIQIEEFNSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate at pH 7.2 and 298 K measured every 60 secs for 600 secs
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1636.75
Compound (SMILES): CCCC[C@H](NC(=O)c1ccc(C)c(NC(=O)c2ccc(-c3ccccc3Cl)s2)c1)C(N)=O
InChIKey: JWDBEVTZMSQBFU-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 484.02, ALogP 5.4, HBA 4, HBD 3, PSA 101.29, QED 0.38
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCCC5(CCNCC5)C4)cc3)sc2n1
InChIKey: WYCMYEYKMJCVPR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 463.65, ALogP 4.13, HBA 6, HBD 3, PSA 83.28, QED 0.53
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(Cl)c3)ccc12
InChIKey: FKSISFIMDLNAQG-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse Slc26a3 transfected in rat FRT cells preincubated with forskolin, 8-Br-cGMP and PMA and measured by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.8, ALogP 4.27, HBA 4, HBD 1, PSA 76.74, QED 0.68
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CN4CC(O)C4)c4ccccc43)CC2)CC1
InChIKey: LCHNDEARQJNFQA-GRGXKFILSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.62, ALogP 4.67, HBA 4, HBD 1, PSA 31.64, QED 0.78
Compound (SMILES): Nc1c(N2CCN(C3CCCCC3)CC2)cc(Nc2ccc(C(=O)O)cc2)c2c1C(=O)c1ccccc1C2=O
InChIKey: YLGUWQFLCMWHDK-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type human N-terminal GST-fusion tagged TRKB kinase domain (456 to 822 residues) expressed in baculovirus expression system by HTRF assay
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 524.62, ALogP 4.94, HBA 7, HBD 3, PSA 115.97, QED 0.31
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CC[C@@](C)(C#N)C(N)=N3)c2)nc1
InChIKey: CVLSLISEKNKGRA-SFTDATJTSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) incubated for 450 mins using APP swedish mutant as substrate by FRET assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 395.44, ALogP 3.38, HBA 6, HBD 2, PSA 113.39, QED 0.82
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(c2ccc(F)cc2)C3)n(C)c1=O
InChIKey: CTUMSDCOWIXQDI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 329.33, ALogP 0.59, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): CCCCCCCCCCCCc1ccc(NC(=O)C(=O)N2C[C@H](Oc3ccc(CCS(=O)(=O)OCC)cc3)[C@H](Oc3ccc(/C=C/S(=O)(=O)OCC)cc3)C2)cc1
InChIKey: YOHMTRLWQJMOJM-RYPULPRWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 841.1, ALogP 8.07, HBA 10, HBD 1, PSA 154.61, QED 0.05
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3CCN(C)CC3)nc2-c2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)cc1
InChIKey: LSTCQUNBWNVCHK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of 5-FITC labelled (+)-JQ1 from His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3) )-codon plus-RIL cells incubated for 4 hrs in dark condition by fluorescence anisotropy binding assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 499.62, ALogP 2.96, HBA 7, HBD 0, PSA 77.81, QED 0.55
Compound (SMILES): O=C(c1cc2ccncc2[nH]1)N1CCN(CCOc2cccnc2)CC1
InChIKey: WORAGLYTERKFFO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 351.41, ALogP 1.79, HBA 5, HBD 1, PSA 74.35, QED 0.76
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(SCCC(=O)O)n2)c1C
InChIKey: ZGUZSFPMEANCQE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human Gal4-fused PPARalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 337.83, ALogP 4.06, HBA 5, HBD 2, PSA 75.11, QED 0.47
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: JDPFLTTTZILSHX-WLOLSGMKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 518.11, ALogP 5.91, HBA 4, HBD 4, PSA 95.83, QED 0.19
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S+]([O-])CC(=O)OC(C)C)cc3)n2C)c(Cl)c1Cl
InChIKey: AAEJJVBIBMJYHI-NISQWKGESA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 525.45, ALogP 4.32, HBA 6, HBD 2, PSA 103.62, QED 0.34
Compound (SMILES): COCCN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCNCC5)c4n3)nnc21
InChIKey: BKDLGAKRAHVMNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of His tagged human recombinant PIM2 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 474.57, ALogP 2.6, HBA 10, HBD 2, PSA 101.73, QED 0.42
Compound (SMILES): COc1ccc2c(c1)[C@@H]1CCN[C@]1(C)CO2
InChIKey: DHUKMBVSSOBFOR-WCQYABFASA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human recombinant 5-HT7 receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 1, PSA 30.49, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCC(=O)C2CCCCCC2)c2ccccc2)cc1
InChIKey: MSEGDVOYFLNBPZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: Inhibition of CamK-II (unknown origin)
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 429.58, ALogP 5.21, HBA 4, HBD 0, PSA 63.68, QED 0.51
Compound (SMILES): Cc1c(C(=O)N2CCC(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: HQZAUAUHIYWPNF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 519.56, ALogP 2.84, HBA 8, HBD 1, PSA 118.02, QED 0.41
Compound (SMILES): C[C@@H]1Cc2c(C(=O)O)ccc(O)c2C(=O)O1
InChIKey: QRLBIKRXEQOMSF-RXMQYKEDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.2, ALogP 1.19, HBA 4, HBD 2, PSA 83.83, QED 0.7
Compound (SMILES): CN1CCN(c2ccc(-c3cn4c(-c5ccc(O)cc5)cnc4cn3)cc2)CC1
InChIKey: MOFWRHVJFVADOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 385.47, ALogP 3.52, HBA 6, HBD 1, PSA 56.9, QED 0.58
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c1N
InChIKey: PXTILRULVYWNTI-INFSMZHSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R71H/G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 649.41, ALogP -2.48, HBA 19, HBD 7, PSA 326.99, QED 0.14
Compound (SMILES): NCc1ccc2c(-c3cccc(C(N)=S)c3)c[nH]c2c1
InChIKey: YROXDOAFLCALCI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of N-terminal ASH1L SET domain (2069 to 2288) (unknown origin) extracted from Escherichia coli BL21 incubated for 60 mins by ITC analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 281.38, ALogP 2.93, HBA 2, HBD 3, PSA 67.83, QED 0.65
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FNOHRSLMYMIOAC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 485.5, ALogP 0.8, HBA 8, HBD 1, PSA 125.67, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CN2C(=O)c3c(c(C)n(-c4ccccc4)c3C)C2=O)CC1
InChIKey: PTNGQUVJNJDFSL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay
Measurement: IC50 = 46400 nM (pChEMBL 4.329999923706055)
Descriptors: MW 444.54, ALogP 3.48, HBA 6, HBD 0, PSA 58.02, QED 0.56
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(NCC4CC4)c3)cc2)c1
InChIKey: SCOXTVBTPMVBKV-QGZVFWFLSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of GST-fused human recombinant ROCK2 (11 to 552 residues) expressed in Spodoptera frugiperda insect cells using STK S2 peptide substrate and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 401.51, ALogP 5.07, HBA 4, HBD 2, PSA 63.25, QED 0.55
Compound (SMILES): COc1ccc2nc3c(c(NCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1)CCCC3.Cl.Cl
InChIKey: WXZWIKAVMLFELK-IFUPQEAVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 471.61, ALogP 4.09, HBA 5, HBD 4, PSA 105.06, QED 0.28
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(NC[C@H]3CNCCC3(F)F)n2)cn1
InChIKey: MKAHLUQCHFLGCS-CQSZACIVSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal-6His-tagged full length human Aurora B expressed in baculovirus using 5FAM-PKA-tide as substrate after 120 mins by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 399.45, ALogP 2.81, HBA 7, HBD 2, PSA 78.86, QED 0.68
Compound (SMILES): Cc1c(C(=O)N2CC3CC(F)(F)CC3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GBTZIOLCWPUKHD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 388.38, ALogP 1.63, HBA 6, HBD 1, PSA 88.29, QED 0.72
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4ccnc(F)c4)s3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: XYPDRURYYNQTSU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 505.54, ALogP 2.14, HBA 10, HBD 1, PSA 117.31, QED 0.37
Compound (SMILES): O=C(NO)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: HPPQTJSDCSGPAX-PKTZIBPZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 449.51, ALogP 1, HBA 6, HBD 3, PSA 102.34, QED 0.37
Compound (SMILES): Cc1c(C(=O)N2C3CCC2CN(C2CCC2)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WEHRYIWOHXDLAQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 407.48, ALogP 1.36, HBA 7, HBD 1, PSA 91.53, QED 0.71
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H](COc2ccc3cccnc3c2)[C@@H](O)[C@H]1O
InChIKey: CKKMNPIZOMJYSX-WOCWXWTJSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human A549 cells assessed as reduction in sDMA production after 48 hrs by Hoechst Stain/HCS CellMask Deep Red Stain based immunohistochemistry method
Measurement: IC50 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 393.4, ALogP 1.26, HBA 9, HBD 3, PSA 128.54, QED 0.47
Compound (SMILES): CC1(Cn2nc(-c3ccc4nc(OC5CC5)ccc4c3)c3c(N)ncnc32)COC1
InChIKey: KFKFVECNWPOOGT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken Src using AcEIYGEFKKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.46, ALogP 3.2, HBA 8, HBD 1, PSA 100.97, QED 0.55
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CCS(=O)(=O)CC3)CC2)n1
InChIKey: WPJFZVORTYIPEF-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 671.75, ALogP 0.18, HBA 14, HBD 0, PSA 156.19, QED 0.3
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(Cl)cc1)n2[C@@H]1O[C@H](COCc2ccc(C(=O)Oc3ccc(F)cc3)cc2)[C@@H](O)[C@H]1O
InChIKey: FLCTUUHJVDMVRI-CTDWIVFPSA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Covalent inhibition of HSP72-NBD (unknown origin) after 2 hrs nucleotide-derived FP probe displacement based by fluorescence polarization assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 635.05, ALogP 3.87, HBA 12, HBD 4, PSA 166.87, QED 0.13
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](CC1CCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1CCC1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YTOCVXQPCJRLEL-QMVYIOIQSA-N
Target: Frizzled-7 (SINGLE PROTEIN), Homo sapiens
UniProt: O75084
Assay: Binding affinity to recombinant human Frizzled-7 (Gln33 to Leu185 residues)/human IgG1 chimeric protein expressed in CHO cells by SPR assay
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 3221.63
Compound (SMILES): Fc1cccc(-c2cc(=S)c3ccc4ccccc4c3o2)c1
InChIKey: MVNWMQOXXGUGKP-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 15 mins by fluorometry
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 306.36, ALogP 6.12, HBA 2, HBD 0, PSA 13.14, QED 0.31