lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]c2cc(Cl)ccc2c1Sc1cccc(C(=O)O)c1
InChIKey: XDBFDUYTMRIIGM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 317.8, ALogP 4.98, HBA 2, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): CC(=O)N1[C@H](C)CN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C[C@@H]1C
InChIKey: POOPPUSEMPNZPC-KDURUIRLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 514.63, ALogP 3.64, HBA 9, HBD 1, PSA 106.81, QED 0.44
Compound (SMILES): CCCCCCc1ccc(C#Cc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)C(=O)C(=O)O)cc2)cc1
InChIKey: NWAHBKILAVNPFN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase O (SINGLE PROTEIN), Homo sapiens
UniProt: Q16827
Assay: Inhibition of human recombinant Glepp-1 catalytic domain using DiFMUP as substrate after 30 mins by fluorescence assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 521.58, ALogP 6.84, HBA 2, HBD 1, PSA 57.61, QED 0.19
Compound (SMILES): N[C@H]1C[C@]1(F)c1ccc([N+](=O)[O-])cc1
InChIKey: HJZSOKHKIONGRG-IUCAKERBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human His-tagged LSD1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Amplex red dye based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 196.18, ALogP 1.49, HBA 3, HBD 1, PSA 69.16, QED 0.58
Compound (SMILES): Nc1nc(N)c2nc(CCc3ccc(Cl)cc3)ccc2n1
InChIKey: SNZUSEPGDBIFHB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 299.76, ALogP 2.63, HBA 5, HBD 2, PSA 90.71, QED 0.78
Compound (SMILES): O=C(O)c1ccc(-c2cccc(Cl)c2Cl)cc1CS
InChIKey: DRYKFHDMYZDMRX-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of recombinant N-terminal His-tagged bacterial Escherichia coli TEM-1 (24 to 286 residues) expressed in Escherichia coli BL21 (DE3) cells using FC5 as substrate preincubated up to 360 mins prior to substrate addition by fluorescence-based assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 313.2, ALogP 4.79, HBA 2, HBD 2, PSA 37.3, QED 0.8
Compound (SMILES): Cc1nc(-n2nc(Nc3ccc(N4CCN(C5CC6CCC5C6)CC4)cc3)nc2N)c2ccccc2n1
InChIKey: GQYBICVRUVAWPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl in human HeLa cells assessed as reduction in AKT phosphorylation at Ser 473 residues pre-incubated for 1 hr before preclustered anti-Axl antibody stimulation by Western blot analysis
Measurement: EC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.64, ALogP 4.16, HBA 9, HBD 2, PSA 101.02, QED 0.43
Compound (SMILES): Cc1nc(C)c(/C=C2\CN(C)C/C(=C\c3nc(C)c(C)nc3C)C2=O)nc1C
InChIKey: CRTFPNCZXZINQK-GCBPPVMSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (unknown origin) (645 to 1186 residues) expressed in baculovirus infected Sf-9 cells preincubated for 10 mins followed by ATP addition measured after 1 hr by DELFIA/Time-Resolved fluorometry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 377.49, ALogP 3.1, HBA 6, HBD 0, PSA 71.87, QED 0.75
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NCC1CCCCC1)c1nnnn1-c1ccc(F)c(Cl)c1
InChIKey: ZAYCJPXXXCHNCQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 517.39, ALogP 5.55, HBA 6, HBD 3, PSA 108.72, QED 0.3
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3ccc(C#N)cc23)CC1
InChIKey: YDHJLPGJCRBXBW-HDJSIYSDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full length GST tagged IRAK4 expressed in baculovirus infected Sf9 cells using RP7030 peptide as substrate after 30 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 295.39, ALogP 2.79, HBA 5, HBD 1, PSA 64.84, QED 0.94
Compound (SMILES): COC(=O)Cn1c(C2CC2)nc2cc(Cl)c(Cl)cc21
InChIKey: DPWQRRVAYLVZDH-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate pretreated for 15 mins followed by substrate addition by phenol red based spectrophotometric method
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 299.16, ALogP 3.39, HBA 4, HBD 0, PSA 44.12, QED 0.82
Compound (SMILES): COc1cc2c(OC[C@@H]3CCC(=O)N3)cccc2cc1C(N)=O
InChIKey: ZHJHLRFDGLGYCX-NSHDSACASA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in presence of ATP measured after 60 mins by DELFIA method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 314.34, ALogP 1.6, HBA 4, HBD 2, PSA 90.65, QED 0.88
Compound (SMILES): O=C(O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIKey: ABIIDXAYHQFYHP-OHZXJXDZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF-7 cells assessed as reduction of estradiol-induced pS2 mRNA levels after 24 hrs by RT-PCR method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.49, ALogP 5.75, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=C(O)C(=O)O.Oc1cccc([C@]23CCC[C@H]([C@@H]2O)N(C[C@H]2C[C@H]2c2ccccc2)CC3)c1
InChIKey: YXYBIBXEAJZXHD-VDDLJFHISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain after 60 mins by liquid scintillation counting method
Measurement: Ki = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 363.5, ALogP 4.05, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): CCC1(c2ccc(Nc3cc(C)nc4nc(SCc5nc6ccccc6[nH]5)nn34)cc2)CCC(=O)NC1=O
InChIKey: RXZFORUGUJCXOK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.63, ALogP 4.43, HBA 9, HBD 3, PSA 129.96, QED 0.21
Compound (SMILES): Oc1ccc(-c2ccc3[nH]nc(-c4ccc(O)cc4)c3c2)cc1
InChIKey: HJSBIVFFPRFFDM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) using woodtide as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 302.33, ALogP 4.31, HBA 3, HBD 3, PSA 69.14, QED 0.52
Compound (SMILES): Fc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1F
InChIKey: FWIBRURKFFCMBI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 406.44, ALogP 5.09, HBA 5, HBD 1, PSA 51.97, QED 0.51
Compound (SMILES): CCN(CC(N)=O)c1ccc(Br)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIKey: NFKQSYYYHBCOLL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 480.79, ALogP 4.36, HBA 6, HBD 2, PSA 85.41, QED 0.52
Compound (SMILES): COc1ccc(CN2CCCN(Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1
InChIKey: YZOXHXVVVMMYPW-SANMLTNESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 400.57, ALogP 5.01, HBA 3, HBD 0, PSA 15.71, QED 0.55
Compound (SMILES): CCOC(=O)C1=C(CN2CCOC[C@@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl
InChIKey: HYOCBTTZXCDPCE-AEFFLSMTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.41, ALogP 3.14, HBA 9, HBD 2, PSA 113.35, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(C)(Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O)CC1
InChIKey: NZBRLPJSHISOLM-GTVSCZOASA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1959.49
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N(C)CCO
InChIKey: UHQYAOGHKNYKTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 326.42, ALogP 3.34, HBA 4, HBD 1, PSA 53.43, QED 0.8
Compound (SMILES): NCC(NC(=O)c1ccc(-c2cc(F)c(Cl)c(F)c2)[nH]1)c1ncc(CO)s1
InChIKey: TYXKVUMFJJEHMH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate after 60 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 412.85, ALogP 2.99, HBA 5, HBD 4, PSA 104.03, QED 0.47
Compound (SMILES): c1ccc(CNCc2nc(-c3ccncc3)n[nH]2)cc1
InChIKey: APEFLNVETGBRDG-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.32, ALogP 2.16, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): O=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1)NC1CC1
InChIKey: TXTDBHGRQKDAGP-AUSIDOKSSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 60 mins by HTRF assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 455, ALogP 4.27, HBA 5, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): C[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4cccnc4)CC3)cc2)[C@H]1CC(=O)O
InChIKey: AESDZOKSLPFBJN-YWZLYKJASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 462.47, ALogP 4.35, HBA 6, HBD 1, PSA 78.26, QED 0.69
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3cc(OC(F)(F)F)ccc23)cn1
InChIKey: LTWAIMIDHDTCGE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of full length human TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 1182 nM (pChEMBL 5.929999828338623)
Descriptors: MW 304.23, ALogP 3.4, HBA 4, HBD 1, PSA 74.59, QED 0.79
Compound (SMILES): O=C(C1CCN(c2cc(Oc3ccc(Cl)cc3)ncn2)CC1)N1CCc2ccccc2C1
InChIKey: OCOMTFATMRIOSP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 448.95, ALogP 4.72, HBA 5, HBD 0, PSA 58.56, QED 0.58
Compound (SMILES): CC(C(=O)O)N(OCc1ccccc1)C(=O)c1ccccc1
InChIKey: CMAAPHZPXMUNJZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by spectrophotometric method
Measurement: IC50 = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 299.33, ALogP 2.73, HBA 3, HBD 1, PSA 66.84, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)C1CCC[N+]1(C)CC2.[I-]
InChIKey: DYXDGMZLSAHNNL-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 248.35, ALogP 2.54, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2ccccc21
InChIKey: FQODOKMLFCFEMH-HUUCEWRRSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 386.43, ALogP 1.8, HBA 5, HBD 0, PSA 76.15, QED 0.79
Compound (SMILES): NC(=O)N1CCC(n2c(=O)cnc3cnc4ccc(-c5ccc(N)nc5)cc4c32)CC1
InChIKey: RUYSDHQWOWKKLI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.46, ALogP 2.3, HBA 7, HBD 2, PSA 133.02, QED 0.48
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(C(C)C)cc1
InChIKey: RHQNGANRAHEMAA-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.39, ALogP 5.03, HBA 3, HBD 1, PSA 55.13, QED 0.73
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(CCO)cc3)c2c1N
InChIKey: VLWFGOVJGNTYPI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 457.65, ALogP 5.11, HBA 7, HBD 2, PSA 95.09, QED 0.36
Compound (SMILES): CC(C)NCc1cc([C@]2(C)CCSC(N)=N2)c(F)cc1F
InChIKey: SLAATTPDVKCXEQ-HNNXBMFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 313.42, ALogP 3.13, HBA 4, HBD 2, PSA 50.41, QED 0.9
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HVDAEHFWVJPCBV-YYGRSCHNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 992.19, ALogP -2.55, HBA 14, HBD 11, PSA 373.51, QED 0.07
Compound (SMILES): Cc1ccc(C(=O)N(C)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2cccs2)c1
InChIKey: MJYLBAYCNIOOPP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 606.71, ALogP 7.02, HBA 5, HBD 1, PSA 55.89, QED 0.25
Compound (SMILES): CC(C)(O)c1cncc(-n2ncc3ccccc32)c1
InChIKey: FZQLGCPRGYINCR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11-deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 253.31, ALogP 2.65, HBA 4, HBD 1, PSA 50.94, QED 0.76
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)C[C@H]1C(N)=O
InChIKey: LDKMYXVTHNNGBM-LSEUOHNPSA-N
Target: Mu opioid receptor-like OR2 (SINGLE PROTEIN), Danio rerio
UniProt: B8JHS2
Assay: Displacement of [3H]DPN from zebrafish mu opioid receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 223.1 nM (pChEMBL 6.650000095367432)
Descriptors: MW 953.03, ALogP -5.56, HBA 19, HBD 13, PSA 375.48, QED 0.06
Compound (SMILES): CN1C(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C(C2)C1=S
InChIKey: SKQXWXDNMCCCFP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC8 (1 to 377 residues) expressed in baculovirus-infected insect cells using RHK(Ac)K(Ac)AMC as substrate after 60 mins by fluorimeter
Measurement: Ki = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 420.49, ALogP 3.1, HBA 5, HBD 2, PSA 77.81, QED 0.39
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Br)cc1Cl
InChIKey: ZZWDPPPPDLGPEB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4 fused PPARgamma-Hinge-LBD expressed in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 558.67, ALogP 7.55, HBA 4, HBD 1, PSA 68.29, QED 0.27
Compound (SMILES): N[C@@H](Cn1c(=O)n(Cc2nnc(O)o2)c(=O)c2cscc21)C(=O)O
InChIKey: GTBHWPFSDZOVNN-LURJTMIESA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from recombinant homomeric rat GluA2 receptor expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 353.32, ALogP -1.23, HBA 11, HBD 3, PSA 166.47, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: GYPFKQQJLPOFKF-NFGXINMFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 803.71, ALogP -0.73, HBA 7, HBD 10, PSA 274.5, QED 0.04
Compound (SMILES): CCOC(=O)[C@H](NC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1)C(C)C
InChIKey: NRUYCEYFODLZGM-HHHXNRCGSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 565.67, ALogP 4.69, HBA 9, HBD 3, PSA 134.36, QED 0.3
Compound (SMILES): O=C(/C=C/CCc1ccccc1)NC1=C(C(=O)O)CCCC1
InChIKey: NAPQUZBIWSOOFS-NTUHNPAUSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at recombinant human HCA2 receptor expressed in Flp-IN HEK cells assessed as reduction in forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: EC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 299.37, ALogP 3.2, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): c1ccc(CCCN2CCN(CCCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: DEJVANYKMSKYTL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of re-uptake of [3H]-5-HT at human SERT expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 158.7 nM (pChEMBL 6.800000190734863)
Descriptors: MW 494.69, ALogP 4.88, HBA 6, HBD 0, PSA 50.08, QED 0.26
Compound (SMILES): O=C1NC(=S)S/C1=C\c1csc(-c2cccc(O)c2)n1
InChIKey: ZIMMXFKWPBUXQC-YHYXMXQVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 320.42, ALogP 3, HBA 6, HBD 2, PSA 62.22, QED 0.66
Compound (SMILES): Oc1ccc(N2CCN(CCCCOc3ccn4nccc4c3)CC2)c2c1OCCO2
InChIKey: ASSMUHYHXZFLKM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 424.5, ALogP 2.79, HBA 8, HBD 1, PSA 71.7, QED 0.58
Compound (SMILES): Cc1cc2cc(C)c1CCOC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1
InChIKey: YJTFTQFUZXRAGN-SSEXGKCCSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 614.72, ALogP 5, HBA 7, HBD 3, PSA 137.67, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)(N)CC2)c2ccc(C#N)cc2)cc1
InChIKey: WXYADTLUDIHCOC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 426.54, ALogP 2.4, HBA 5, HBD 1, PSA 107.5, QED 0.79
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12
InChIKey: YPPYEVMVSNICSZ-DEOSSOPVSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 633.83, ALogP 5.49, HBA 11, HBD 2, PSA 128.47, QED 0.21
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(N3CCCC3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: NOKJZHRLDAOFCV-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P34896
Assay: Inhibition of Human SHMT: For the SHMT1 and SHMT2 in vitro enzymatic assays, the rate of 5,10-methylene tetrahydrofolate formation catalyzed by SHMT1/2 was indirectly evaluated by coupling with excess MTHFD2, which converts NAD+ to NADH allowing for reaction monitoring by absorption at 340 nm. The reaction was started by addition of serine (1 mM final) to either human SHMT1 or human SHMT2 (2 mcg/mL), and human MTHFD2 (25 mcg/mL) in a buffer of 50 mM potassium phosphate (pH 7.4), 0.3 mM tetrahydrofolate, 7.5 mM dithiothreitol, 1.25 mM NAD+, and 4% DMSO. Inhibition of initial reaction velocity was determined by adding various inhibitors at different concentrations and monitored as described. IC50 may be calculated based on this assay. For the MTHFD2 in vitro assay, the rate of NADH formation is directly monitored at 340 nm. The reaction is started by addition of 0.125 uM (final) of 5,10 methylene tetrahydrofolate to MTHFD2 (2.5 mcg/mL), 50 mM potassium phosphate (pH 7.4), 7.5 mM dithiothreitol, 1.25 mM NAD+, and 4% DMSO.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 431.46, ALogP 4.37, HBA 5, HBD 2, PSA 90.96, QED 0.75
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(F)(F)F)c3)c3c(N)ncnc32)C1
InChIKey: JILFWYQDERRNEG-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.42, ALogP 3.67, HBA 6, HBD 1, PSA 89.93, QED 0.7
Compound (SMILES): C=CC(=O)NCCCCn1c(=O)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NC)nc21
InChIKey: ILALOCHUUUGKPJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 506.39, ALogP 3.91, HBA 8, HBD 2, PSA 107.37, QED 0.32
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccccc4C)ccc1c23
InChIKey: ZDTKJKQIFQXABH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 9680 nM (pChEMBL 5.010000228881836)
Descriptors: MW 366.44, ALogP 3.93, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2OCCO2)cc1F
InChIKey: METAEPLMRZAVNG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.85, ALogP 2.52, HBA 7, HBD 2, PSA 89.55, QED 0.78
Compound (SMILES): COc1cccc(-c2nc(Nc3cccc(O)c3)c3cccnc3n2)c1
InChIKey: FSNBSDWGEVEOQB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 344.37, ALogP 4.15, HBA 6, HBD 2, PSA 80.16, QED 0.58
Compound (SMILES): COc1ccc(SCc2cnc(SCc3c(F)cc(C(=O)NCC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC.[Cl-]
InChIKey: JODXZVFXZOVZMK-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level after 40 mins by mass spectrometric method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 631.77, ALogP 6.33, HBA 7, HBD 1, PSA 65.38, QED 0.14
Compound (SMILES): O=C(CC1(c2ccc(Cl)cc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: RZLFJZZVQBPLGW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 375.9, ALogP 2.6, HBA 3, HBD 2, PSA 60.77, QED 0.85
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChIKey: OSAKBFBQDAGLFY-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 375.36, ALogP 3.09, HBA 7, HBD 0, PSA 116.72, QED 0.3
Compound (SMILES): Cc1cc(F)ccc1Nc1ncnc2cc(NC(=O)CCCCCCC(=O)NO)sc12
InChIKey: PZBCVPLLUVMUQC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC3 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 196.62 nM (pChEMBL 6.710000038146973)
Descriptors: MW 445.52, ALogP 4.67, HBA 7, HBD 4, PSA 116.24, QED 0.2
Compound (SMILES): CCn1nc(-c2cccc3ccncc23)cc1-c1cccnn1
InChIKey: PMDAKRWDIJCUMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 301.35, ALogP 3.58, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): Clc1ccccc1CSc1ncnc2[nH]cnc12
InChIKey: ZITSATWAZDKOBF-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 276.75, ALogP 3.3, HBA 4, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: ROYCRTHTOWKGBO-WILQCXIPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 548.71, ALogP 5.43, HBA 5, HBD 2, PSA 101.57, QED 0.3
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1)C(=O)O
InChIKey: BBLWQFDNXHGJOD-NFVVVWSGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at EYFP-fused human MC4R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1122.33
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N(CC=C)C(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VEBLPELNJXNLNT-FKYUKEMUSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1565.89
Compound (SMILES): C[C@@H](CN1CCOCC1)n1/c(=N\C#N)[nH]c2cc(/C=C3\c4ccc(F)cc4COc4cc(F)ccc43)ccc21
InChIKey: FTDSWTWTSHDKIA-XDWZDTHNSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from MR overexpressed in human 293 cells measured after 2 hrs by Microbeta scintillation counting method
Measurement: Ki <= 10 nM (pChEMBL 8)
Descriptors: MW 527.58, ALogP 5, HBA 6, HBD 1, PSA 78.57, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)n1c(C[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCCCC(=O)NO)C2=O)cc2ccccc21
InChIKey: PZLYPFKNXALWJZ-MHZLTWQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 580.69, ALogP 5.9, HBA 7, HBD 2, PSA 113.23, QED 0.15
Compound (SMILES): O=C(CCc1ccc(-c2cccc(O)c2)cc1)NC1=C(C(=O)O)CCCC1
InChIKey: OXNOGHLVIWCQGC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at recombinant human HCA2 receptor expressed in Flp-IN HEK cells assessed as reduction in forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 365.43, ALogP 4.02, HBA 3, HBD 3, PSA 86.63, QED 0.72
Compound (SMILES): CCOc1cc(CN2CC3(CC(N4CCC(F)(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: NRYBKLRIOSJZQB-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 529.58, ALogP 4.47, HBA 7, HBD 1, PSA 83.83, QED 0.54
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)[C@@H]1NC2(CCOCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: PIRIGUPRWKOENE-XLKFOPSHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: Ki = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 562.47, ALogP 4.05, HBA 5, HBD 4, PSA 99.69, QED 0.45
Compound (SMILES): C[C@H](NC(=O)c1ccc(NC(=N)N)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ZMKLLQKMUUZKHL-HUZZHFCNSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of PE-conjugated 12G5 antibody binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 905.08, ALogP -0.24, HBA 11, HBD 13, PSA 335.7, QED 0.04
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(Br)cn2)C[C@H](Cc2ccccc2)N1C(=O)OC(C)C
InChIKey: PAYCUOHUWRHWFC-PVHODMMVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma measured every 30 mins for 120 mins by fluorescence method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 687.52, ALogP 8.68, HBA 5, HBD 0, PSA 58.56, QED 0.22
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1
InChIKey: XJLHPRLCTMUWQZ-ODVRKRERSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 624.49, ALogP 5.17, HBA 9, HBD 4, PSA 168.81, QED 0.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: QDZGFDPPYKKFMB-DWYUSWDISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 2535.02
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4CC5CCC(C4)N5c4ncc(C(F)(F)F)cn4)cn3)n2)s1
InChIKey: QNTYOCADYGDPGV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 572.64, ALogP 5.32, HBA 10, HBD 1, PSA 100.03, QED 0.34
Compound (SMILES): COc1cccc(-c2nc3ccc(C)cn3c2NCc2ccccc2)c1
InChIKey: IOENROLOXLNJNA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 343.43, ALogP 4.93, HBA 4, HBD 1, PSA 38.56, QED 0.56
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(C3CC3)nn12
InChIKey: FIUGWCISHIFUBG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 330.78, ALogP 3.12, HBA 5, HBD 1, PSA 72.42, QED 0.8
Compound (SMILES): Clc1cccc(-c2nn3c(-c4ccccn4)nnc3s2)c1
InChIKey: VXWLVHXXMBZFTD-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 313.77, ALogP 3.57, HBA 6, HBD 0, PSA 55.97, QED 0.57
Compound (SMILES): NCCCCNC(=O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIKey: DHHNQRAKUUHCQW-CKKFNOSNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 456.63, ALogP 5.52, HBA 3, HBD 3, PSA 75.35, QED 0.36
Compound (SMILES): Fc1ccc(C(OCCN2CCN(c3ccc(Cl)cc3Cl)CC2)c2ccc(F)cc2)cc1
InChIKey: DAOOTIJMFBCZPS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 477.38, ALogP 6.2, HBA 3, HBD 0, PSA 15.71, QED 0.4
Compound (SMILES): COc1cc2nc(NC3CCCCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: FNDUCTFWOZQGTB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP catalytic domain (951 to 1235 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 399.54, ALogP 3.9, HBA 7, HBD 2, PSA 71.54, QED 0.76
Compound (SMILES): CCOC(=O)CN(C)C(=O)c1ccc(C(CC)(CC)c2ccc(OCCC(O)(CC)CC)c(C)c2)n1CC
InChIKey: HTPSPIQCOHKJBU-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 528.73, ALogP 5.88, HBA 6, HBD 1, PSA 81, QED 0.29
Compound (SMILES): COc1ccc(F)cc1[C@@H]1C[C@H]1CNCc1ccccc1Cl.Cl
InChIKey: GQHLQQKMSQROLY-NQQJLSKUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 319.81, ALogP 4.38, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCCCCCCCCCNc1cc(NCCN(C)C)ncn1
InChIKey: VZIJXHSVBOCFHH-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of phosphatidyl serine liposome-stimulated dynamin 2 GTPase activity (unknown origin) assessed as reduction orthophosphate release using GTP as substrate after 30 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 321.51, ALogP 4, HBA 5, HBD 2, PSA 53.08, QED 0.51
Compound (SMILES): Cc1cc2c(N)noc2c(N2CC[C@@H](NC(=O)c3ccc(-n4cnnc4)cc3Cl)C2)n1
InChIKey: HWWHEYRLQJELDD-GFCCVEGCSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using SPECTROFLUOR F9a as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 438.88, ALogP 2.36, HBA 9, HBD 2, PSA 127.99, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](/N=C(/Nc1cccc(C(F)(F)F)c1)SC)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: RSGXNBJVBXZDAT-YZYNAAERSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate by fluorometric method
Measurement: IC50 = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 638.68, ALogP 7.64, HBA 4, HBD 3, PSA 82.59, QED 0.12
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: YDGBIBZZLWVYGU-BICFUCFPSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 1899.36
Compound (SMILES): O=C(O)CCNc1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3)c2c1[N+](=O)[O-]
InChIKey: WVBHXPWFPHQUHZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant PIM1 in presence of ATP by ELISA based spectrophotometric analysis
Measurement: IC50 = 3387 nM (pChEMBL 5.46999979019165)
Descriptors: MW 433.32, ALogP 2.76, HBA 7, HBD 3, PSA 151.77, QED 0.38
Compound (SMILES): COC(=O)C1=C(Nc2ccccc2OC)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: KUPBCDASGLJBEA-YBEGLDIGSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 391.38, ALogP 3.01, HBA 7, HBD 2, PSA 102.54, QED 0.39
Compound (SMILES): CO[C@@]12CO[C@@](c3ccc(Cl)c(Cc4ccc(OCCOC5CC5)cc4)c3)(O1)[C@H](O)[C@@H](O)[C@@H]2O
InChIKey: BESHBYBBAJBMPC-GIDFYXQGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as decrease in uptake of [14C]AMG after 120 mins by TopCount method
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 492.95, ALogP 2.13, HBA 8, HBD 3, PSA 106.84, QED 0.46
Compound (SMILES): O=C(O)c1cccc(Cc2c(-c3ccccc3)nn3cc(Br)ccc23)n1
InChIKey: IAYRXXCKZLCSHQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.26, ALogP 4.45, HBA 4, HBD 1, PSA 67.49, QED 0.54
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2)n2nc(SCc3ccccc3)nc2n1
InChIKey: NKBNWYFLECFJMN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 365.44, ALogP 4.61, HBA 6, HBD 1, PSA 55.11, QED 0.52
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4C#N)cc23)CC[C@]1(C)N
InChIKey: YQHCRXKZHSEECN-XXBNENTESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 402.5, ALogP 3.29, HBA 6, HBD 3, PSA 122.23, QED 0.62