lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCNCC3)cc2F)c1
InChIKey: XBSIIDIDKAVUEV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 542.64, ALogP 2.33, HBA 9, HBD 2, PSA 108.92, QED 0.44
Compound (SMILES): CC(C)c1nc2c(N3CCNCC3)ccnc2n1Cc1cccc(F)c1
InChIKey: PPGFYYASBMMZHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 5934 nM (pChEMBL 5.230000019073486)
Descriptors: MW 353.44, ALogP 3.15, HBA 5, HBD 1, PSA 45.98, QED 0.78
Compound (SMILES): Cc1nc(NC(=O)[C@@H](C)N)sc1-c1cncc(NS(=O)(=O)c2ccccc2)c1
InChIKey: BLLWLBULZYSIAH-LLVKDONJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 417.52, ALogP 2.6, HBA 7, HBD 3, PSA 127.07, QED 0.57
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: FLSMVCMSUNISFK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in Th2 cells coexpressing CD45RA+ assessed as inhibition of CCL17 induced chemotaxis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 334.18, ALogP 2.59, HBA 5, HBD 1, PSA 81.18, QED 0.93
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c2c1C(O)C(F)(F)C2)C(F)F
InChIKey: ZRRCFZMDTQUAJF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: ELISA Assay: Four hours later, serial dilutions of 10× compound stocks were made in growth medium from 500×DMSO stocks, and 20 μL of those 10× stocks were added to each well to make final concentrations as follows (μM): 20, 6.67, 2.22, 0.74, 0.25, 0.082, 0.027, 0.009, 0.003, 0.001, and 0. Each concentration had duplicated wells. About 20 hours later, medium was removed by suction and each well was supplied with 180 μL of growth medium. About 20 μl freshly-made 10× compound stocks were added to each well. About 24 hours later, cell culture medium was removed for the determination of VEGFA concentration using an ELISA kit purchased from R&D systems by following the manufacturer's suggested method. The EC50 was calculated by GraphPad Prism using the dose-response-inhibition (four parameter) equation. The cell seeded plate was then subjected to CellTiter-Glo luminescence cell viability assay (Promega) by adding 50 μL of Celltiter Glo reagent into each well and shaking the plate for 8 minutes at 550 rpm (Thermomixer R, Eppendorf) then read luminescence signal in plate reader (3 second delay, 0.5 second/well integration time, Synergy 2 multi Detection Microplate reader) immediately.
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 428.76, ALogP 4.49, HBA 4, HBD 1, PSA 63.6, QED 0.73
Compound (SMILES): CCN(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: SIXBBSBNDNEWTQ-QPPBQGQZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.59, ALogP 2.91, HBA 5, HBD 2, PSA 43.43, QED 0.8
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3ccc4c(c3)Cc3ccccc3-4)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: TZDHXEVIRUMISB-UJWQCDCRSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase-a assessed as release of inorganic phosphate using glucose-1-phosphate as substrate in presence of glycogen by spectrophotometric method
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.42, ALogP 0.56, HBA 7, HBD 5, PSA 131.72, QED 0.34
Compound (SMILES): O=C1N=C2SCCN2/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: BURFSVIWOYGDGT-BOPFTXTBSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.86, ALogP 4.2, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccoc2)o1
InChIKey: MJCBCFDXXBMZFR-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 240.26, ALogP 3.06, HBA 4, HBD 1, PSA 65.19, QED 0.76
Compound (SMILES): CCOc1c(C(C)=O)c(=O)oc2ccc(Br)cc12
InChIKey: JYTPYPVDGOQWIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.13, ALogP 3.16, HBA 4, HBD 0, PSA 56.51, QED 0.65
Compound (SMILES): Cc1ccc(-c2cc(=O)oc3c(C)c(O)ccc23)cc1
InChIKey: VUSARXMUSKXGAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 266.3, ALogP 3.78, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): C#CCN(CC)CCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: LEJISGXPJIZFIG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.49, ALogP 1.47, HBA 6, HBD 2, PSA 70.9, QED 0.55
Compound (SMILES): COc1ccc(-c2nc3c(NC4CCCC4)ncnc3n2C)cc1
InChIKey: AREAFDXDOTXHCT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 323.4, ALogP 3.39, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): CC(=O)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H](C/C=C3/C(=O)OC[C@H]3O[Si](C)(C)C(C)(C)C)[C@]3(CC[C@@H]21)CO3
InChIKey: KHPKUNRFOODLLZ-HGYQLGRQSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human AD293 cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.74
Compound (SMILES): COc1cc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)ccc1N(C)C
InChIKey: FPEFUKDBZOEPMQ-XIAJYCBGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR expressed in CHO-K1 cells assessed as reduction in dexamethasone-induced response incubated for 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 501.71, ALogP 6.44, HBA 4, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)Cc1ccccc1
InChIKey: KVVRGCGVYBQADJ-NKUVHBIJSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1111.32
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCc1ccc(N3CCN(Cc4cc(O)cc(O)c4)CC3)cc1)C2
InChIKey: FLIMQEFVMJHVIW-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in HEK293 cells assessed as induction of IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.65, ALogP 4.38, HBA 8, HBD 3, PSA 97.1, QED 0.34
Compound (SMILES): COc1cc(CN2CCN(c3ccc(CCC(=O)N4Cc5cnn(C)c5Nc5ccccc54)cc3)CC2)cc(OC)c1
InChIKey: JEEPTLVRHQZJFJ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in HEK293 cells assessed as induction of IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.71, ALogP 4.98, HBA 8, HBD 1, PSA 75.1, QED 0.32
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCN(CC(=O)NCC(=O)Nc3ccc(OC)c(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)c3)CC2)cc1
InChIKey: LEOMYZQGJDWCFQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1009.59
Compound (SMILES): C/C(CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)=C(/F)CN
InChIKey: MLQQKXMYXPIYTH-XXGJDRSASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect microsomes using AMMC as substrate preincubated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 394.54, ALogP 3.68, HBA 4, HBD 2, PSA 54.18, QED 0.78
Compound (SMILES): Cn1cc(/C=C2\CC(CO)(COC(=O)C(C)(C)C)OC2=O)c2ccccc21
InChIKey: NMSQMKXWQOPPRS-NTEUORMPSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 371.43, ALogP 2.83, HBA 6, HBD 1, PSA 77.76, QED 0.66
Compound (SMILES): COc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)cc1F
InChIKey: JOGVMWOWLWIYFR-SANMLTNESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at recombinant human His6-tagged ERalpha LBD (298 to 554 residues) D538G mutant expressed in Escherichia coli assessed as inhibition of estradiol-induced fluorescein-labeled PGC1alpha coactivator peptide binding after overnight incubation by Lantascreen TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 505.61, ALogP 6.65, HBA 4, HBD 1, PSA 41.93, QED 0.37
Compound (SMILES): O[C@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1
InChIKey: FLCVJBOJFYGFGM-UMBAGBCYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig brain membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 384.56, ALogP 3.67, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)(C)C
InChIKey: QVKJHTQSZHYYSV-OAQYLSRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 512.61, ALogP 3.84, HBA 6, HBD 3, PSA 117.09, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: LOEWNDAVRYXODI-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 648.49, ALogP 7.48, HBA 7, HBD 2, PSA 118.37, QED 0.19
Compound (SMILES): Cc1cccnc1CN(C)C[C@H]1Cc2c(cccc2N2CCNCC2)CN1
InChIKey: PVNIDCOYVLXXDG-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 365.53, ALogP 1.95, HBA 5, HBD 2, PSA 43.43, QED 0.85
Compound (SMILES): Fc1ccc(-c2csc(N/N=C/c3ccc(N4CCOCC4)cc3)n2)c(F)c1
InChIKey: KZVSBJZVZNNZGE-FSJBWODESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Reversible-competitive inhibition of human MAO-A using varying levels of tyramine as substrate after 30 mins by Lineweaver-Burk plot
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 400.45, ALogP 4.37, HBA 6, HBD 1, PSA 49.75, QED 0.51
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)Nc3cccc(Cl)c3)C[C@@H]2C1
InChIKey: GJSWPAKXPWSLBP-JFABJLGESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 570.47, ALogP 7.49, HBA 4, HBD 3, PSA 112.93, QED 0.28
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCc3ccccc3)c2)N=C2SCCCN12
InChIKey: PLSWADCBNSNPGS-SILNSSARSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at recombinant human GPR18 expressed in CHO cells assessed as inhibition of delta9-THC-induced beta-arrestin recruitment preincubated for 60 mins followed by delta9-THC addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 378.5, ALogP 4.37, HBA 4, HBD 0, PSA 41.9, QED 0.55
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NC(c2ccccc2)c2ccccc2)c1
InChIKey: QKCFDPUKGKJIML-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin after 1 hr by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 516.56, ALogP 1.59, HBA 5, HBD 7, PSA 186.5, QED 0.15
Compound (SMILES): O=C(NC[C@@H]1[C@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]12)c1ccc2[nH]c(=O)oc2c1
InChIKey: SLUOBFVUIWMRGG-OSYLJGHBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 543.42, ALogP 4.4, HBA 5, HBD 2, PSA 104.64, QED 0.46
Compound (SMILES): CCN(c1cc2occ(C)c2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: ZTOAAMOSOKIAKY-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09028
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 467.57, ALogP 3.99, HBA 6, HBD 2, PSA 96.8, QED 0.55
Compound (SMILES): Cc1cc(C)n(C2CN(CCCc3nc(-c4ccccc4)no3)C2)n1
InChIKey: ZQOMSSAVWGLZSB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki = 5596 nM (pChEMBL 5.25)
Descriptors: MW 337.43, ALogP 3.04, HBA 6, HBD 0, PSA 59.98, QED 0.69
Compound (SMILES): CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4cc(OC(F)(F)F)ccc43)c3ccccc3)cc2)CC1
InChIKey: BURPJJXPPQYOBG-DQSJHHFOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 565.6, ALogP 4.73, HBA 6, HBD 2, PSA 77.15, QED 0.4
Compound (SMILES): Cc1nc(NC(=O)CN)sc1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: FAAJDIQKGWVJLO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 1207 nM (pChEMBL 5.920000076293945)
Descriptors: MW 436.95, ALogP 3.47, HBA 6, HBD 3, PSA 114.18, QED 0.55
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cn1
InChIKey: CEIFACIQCUXWSS-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 426.4, ALogP 5.54, HBA 3, HBD 3, PSA 83.12, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)C2
InChIKey: GTHLUQQEKIJSME-CXAGYDPISA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: ELISA Assay: Four hours later, serial dilutions of 10× compound stocks were made in growth medium from 500×DMSO stocks, and 20 μL of those 10× stocks were added to each well to make final concentrations as follows (μM): 20, 6.67, 2.22, 0.74, 0.25, 0.082, 0.027, 0.009, 0.003, 0.001, and 0. Each concentration had duplicated wells. About 20 hours later, medium was removed by suction and each well was supplied with 180 μL of growth medium. About 20 μl freshly-made 10× compound stocks were added to each well. About 24 hours later, cell culture medium was removed for the determination of VEGFA concentration using an ELISA kit purchased from R&D systems by following the manufacturer's suggested method. The EC50 was calculated by GraphPad Prism using the dose-response-inhibition (four parameter) equation. The cell seeded plate was then subjected to CellTiter-Glo luminescence cell viability assay (Promega) by adding 50 μL of Celltiter Glo reagent into each well and shaking the plate for 8 minutes at 550 rpm (Thermomixer R, Eppendorf) then read luminescence signal in plate reader (3 second delay, 0.5 second/well integration time, Synergy 2 multi Detection Microplate reader) immediately.
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 365.36, ALogP 2.82, HBA 5, HBD 1, PSA 87.39, QED 0.9
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](Cc2ccccc2)C1
InChIKey: BARCLVRRHIHSHU-SFHVURJKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 401.49, ALogP 1.25, HBA 4, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): COC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: XIDCRTVCBZOVDM-UDJYMHCNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at AR (unknown origin) expressed in human LNCaP cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 489.7, ALogP 5.75, HBA 4, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): CCOC(=O)CCN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CC3)CC1
InChIKey: HLXXHUQBOMNXCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-WAY100635 from human 5-HT1A receptor expressed in stable CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 451.57, ALogP 3.46, HBA 6, HBD 0, PSA 62.32, QED 0.6
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccsc1)C(=O)O
InChIKey: KQMWEHCJOIORDW-BQBZGAKWSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 245.26, ALogP 0.13, HBA 5, HBD 3, PSA 109.85, QED 0.66
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2c(F)cccc2F)c1
InChIKey: JZFLEGMOTBMUMT-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 118.1 nM (pChEMBL 6.929999828338623)
Descriptors: MW 516, ALogP 4.17, HBA 7, HBD 3, PSA 127.07, QED 0.41
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)Nc3ccccc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: IBRUPFNOCSUECL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of human His-tagged Brd3 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 429.91, ALogP 5.31, HBA 5, HBD 1, PSA 63.05, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccccc3)nn2)cc1
InChIKey: BHZFXBHXTCMTTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 67.7 nM (pChEMBL 7.170000076293945)
Descriptors: MW 328.35, ALogP 1.15, HBA 6, HBD 1, PSA 107.94, QED 0.72
Compound (SMILES): CCCc1ccncc1-c1ccc(CN)o1.Cl.Cl
InChIKey: ZDDOVGKCOXUEIE-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 216.28, ALogP 2.75, HBA 3, HBD 1, PSA 52.05, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: AEVLMBKBJNHTAT-FKRLEHQTSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as IP3 accumulation after 60 mins in presence of myo-[2-3H(N)]inositol by scintillation proximity assay
Measurement: EC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 1153.36
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)C[C@@H]2CCCC[C@@H]21
InChIKey: GLVKAUDIPGEHHS-IPJHBYGKSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 1207.45
Compound (SMILES): c1ccc(CN2CCc3cc(N4CCOCC4)ccc3C2)cc1
InChIKey: KVANVFVDVNKGNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 308.42, ALogP 3.08, HBA 3, HBD 0, PSA 15.71, QED 0.87
Compound (SMILES): C[C@@H]1CN(CCCNC(=O)CN2CCc3ccccc3C2)C[C@H](C)O1
InChIKey: MQFCUOQOVNYIGJ-CALCHBBNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki = 3195 nM (pChEMBL 5.5)
Descriptors: MW 345.49, ALogP 1.66, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NO
InChIKey: BZUDGKQASYWREU-FCEKVYKBSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Binding affinity to recombinant human MMP12 catalytic domain (Gly106 to Gly26 residues) expressed in Escherichia coli BL21 codon plus by 2D [15N,1H] HMQC spectra analysis
Measurement: Kd < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 560.65, ALogP 2.06, HBA 6, HBD 5, PSA 145.86, QED 0.14
Compound (SMILES): Cc1ccc(C2(CNC(=O)[C@H](Cc3ccc(C#N)cc3)NC(=O)Nc3ccc(F)cc3)CC2)cc1F
InChIKey: WTPANDPDZQSZHX-VWLOTQADSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human neutrophils assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 488.54, ALogP 4.73, HBA 3, HBD 3, PSA 94.02, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(CCc1ccccc1)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: ASSNHHCBTKSAJG-BEGKBBJWSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 62.9 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1167.38
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)Cc1ccccc1N1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChIKey: HWHMMCVXCZIKMQ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in HEK293 cells assessed as induction of IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.63, ALogP 3.99, HBA 8, HBD 3, PSA 97.1, QED 0.36
Compound (SMILES): Cn1c(=O)n(C2CCOCC2)c2c3cc(-c4cccnc4)ccc3ncc21
InChIKey: QPTLAOOZWOLYLB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 360.42, ALogP 3.3, HBA 6, HBD 0, PSA 61.94, QED 0.55
Compound (SMILES): COc1cc(CN2CCN(c3ccc(CC(=O)N4Cc5cnn(C)c5Nc5ccccc54)cc3)CC2)cc(OC)c1
InChIKey: UVKPOPODUXZEFY-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in HEK293 cells assessed as induction of IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.68, ALogP 4.59, HBA 8, HBD 1, PSA 75.1, QED 0.36
Compound (SMILES): CN1CCN(c2ccccc2CNC(=O)c2ccccc2Cl)CC1
InChIKey: XVUDRRQJVLOCBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-HT2A (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.86, ALogP 3.02, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3c(n2)CC(c2ccccc2)CC3=O)cc1
InChIKey: XCFORMSCJJLJAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 394.46, ALogP 2.78, HBA 6, HBD 2, PSA 115.04, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(C2=NCCN2c2ccc(Cl)cc2)cc1
InChIKey: YUNRIGMGNUAEQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 335.82, ALogP 2.25, HBA 4, HBD 1, PSA 75.76, QED 0.93
Compound (SMILES): Cc1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3CCN(c4cc(C)nc5ncnn45)CC3)n2)cc1
InChIKey: PZHDBHCJUXSDHS-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42 residues) (unknown origin) self aggregation after 24 hrs by ThT-based fluorometric method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 546.01, ALogP 4.53, HBA 11, HBD 2, PSA 112.29, QED 0.32
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: RHMSPEBCQQOKQO-WOXYQRHUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH-induced response incubated for 2 hrs by AlphaScreen cAMP assay based Schild analysis
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 985.2, ALogP -0.89, HBA 10, HBD 12, PSA 339.02, QED 0.06
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCN(c3ccccn3)CC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: BYRBAVZUSYTLIS-SQHAQQRYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 468.65, ALogP 3.83, HBA 6, HBD 1, PSA 47.53, QED 0.61
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(c1ccc(Cl)cc1)CC2
InChIKey: JBKUGHMRISDLDL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of human His-tagged Brd3 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 310.79, ALogP 4.06, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: VEEQSZWXUOUXPZ-ZEGFWLDJSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 3777.34
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)n1
InChIKey: ONWOEXHIBNPSIK-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 394.38, ALogP 4.8, HBA 3, HBD 3, PSA 83.12, QED 0.54
Compound (SMILES): Cc1cc(F)cc([C@H](Cn2c(=O)c(N3CCN(Cc4ccc(C(F)(F)F)o4)CC3)c(C)n(Cc3c(F)cccc3F)c2=O)NCCCC(=O)O)c1
InChIKey: GZTDNNCBRGJPBF-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Macaca mulatta
UniProt: Q8SPZ1
Assay: Displacement of [125I]D-Trp6-LHRH from monkey GnRH receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting method
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 721.7, ALogP 5.22, HBA 9, HBD 2, PSA 112.95, QED 0.14
Compound (SMILES): O=C(NO)c1ccc(CNC2CC2c2ccccc2)cc1
InChIKey: BWTYCKXFSJVJTA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 282.34, ALogP 2.45, HBA 3, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): O=C(NC[C@@H]1[C@H]2CN(C(=O)OCc3cc(Cl)cc(Cl)c3)C[C@@H]12)c1ccc2[nH]c(=O)oc2c1
InChIKey: BMISWWBEUSGXST-OSYLJGHBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.32, ALogP 3.67, HBA 5, HBD 2, PSA 104.64, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)[C@H](Cc3ccccc3)C2)cc1
InChIKey: DBQMDBXMFKWIGE-OAQYLSRUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 542.64, ALogP 1.19, HBA 6, HBD 2, PSA 160.94, QED 0.48
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCCCCCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: QYUAAMFRQVHJMA-QQTULTPQSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at recombinant human GPR18 expressed in CHO cells assessed as inhibition of delta9-THC-induced beta-arrestin recruitment preincubated for 60 mins followed by delta9-THC addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 499.08, ALogP 6.81, HBA 5, HBD 0, PSA 51.13, QED 0.24
Compound (SMILES): CN1C(=N)NC(=O)/C1=C/c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: MZRQJTCZHIMXET-YBEGLDIGSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at recombinant human GPR18 expressed in CHO cells assessed as inhibition of delta9-THC-induced beta-arrestin recruitment preincubated for 60 mins followed by delta9-THC addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.8, ALogP 3.26, HBA 3, HBD 2, PSA 65.42, QED 0.84
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(COC3CCCCO3)cc(C(=O)O)c2)c2ccccc21
InChIKey: MBYTWRXIPXJQJP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.46, ALogP 4.3, HBA 6, HBD 2, PSA 106.86, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccc4ccccc4c3)nn2)cc1
InChIKey: KKGOTVIAKMVULU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 369.5 nM (pChEMBL 6.429999828338623)
Descriptors: MW 378.41, ALogP 2.3, HBA 6, HBD 1, PSA 107.94, QED 0.55
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3C(=O)N(C)CCN(C)C)cc2c1
InChIKey: NEUFTJAEBOYDKX-GMAHTHKFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 418.54, ALogP 2.93, HBA 3, HBD 2, PSA 68.44, QED 0.65
Compound (SMILES): Cc1cnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)nc1Nc1cccc(CO)c1
InChIKey: ZYUIOHBKRDLONG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.57, ALogP 3, HBA 9, HBD 3, PSA 116.68, QED 0.48
Compound (SMILES): CO[C@@H]1CCCN(Cc2nc(-c3cccc(Oc4ccccc4)c3)oc2C)C1
InChIKey: XUZBEGZVXFFEAV-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.47, ALogP 5.05, HBA 5, HBD 0, PSA 47.73, QED 0.6
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: UXXHWBHOJLOKLX-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N130
Assay: Inhibition of human NaPi2c expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 484.88, ALogP 5.42, HBA 4, HBD 2, PSA 84.5, QED 0.49
Compound (SMILES): Cn1cc(C(=O)N2CCN(C(=O)c3ccc(Br)cn3)[C@@H](c3ccc(Cl)cc3)C2)cc(-c2cccc(C#N)c2)c1=O
InChIKey: BFEHRVHTPYQIGG-HHHXNRCGSA-N
Target: Eukaryotic initiation factor 4A-II (SINGLE PROTEIN), Homo sapiens
UniProt: Q14240
Assay: Inhibition of eIF4G-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A2 RNA dependent ATPase activity using single stranded poly(U) RNA as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 616.9, ALogP 5.07, HBA 6, HBD 0, PSA 99.3, QED 0.32
Compound (SMILES): O=c1[nH]c2cc(-c3ccc(F)cc3)sc2c(=O)n1O
InChIKey: JNNDEFIMDQMVOX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase pre-incubated for 10 mins before DNA substrate addition and measured after 30 mins
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 278.26, ALogP 1.79, HBA 5, HBD 2, PSA 75.09, QED 0.67
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1NCc1ccccc1
InChIKey: BCMBBMOZXLTCFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 440.36, ALogP 3.24, HBA 4, HBD 3, PSA 101.29, QED 0.55
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)c(F)c2F)c1
InChIKey: AKJKJYJADVPJEV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human 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 by HTRF assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 602.71, ALogP 3.59, HBA 9, HBD 1, PSA 100.13, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(/C=C/c5ccccc5)cc4c32)ccc1C
InChIKey: CEJHRMYKGWBHHX-ZHACJKMWSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of recombinant full length His-tagged human BLK expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 457.53, ALogP 6.14, HBA 4, HBD 1, PSA 63.99, QED 0.2
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)Cc2ccccc2)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: ZITUSIMEUFSBGD-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 358.3 nM (pChEMBL 6.449999809265137)
Descriptors: MW 528.06, ALogP 4.48, HBA 7, HBD 3, PSA 127.07, QED 0.29
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)c4cnn(C)c4)cc3)c2)n1
InChIKey: NPUWKDPBMLZNJM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant human N-terminal His6-tagged SIRT3 (122 to 391 residues) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.6, ALogP 4.39, HBA 8, HBD 2, PSA 111.03, QED 0.26
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)COC3=C(F)F)c2)cn1
InChIKey: UQVVDBVREMLAII-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cell membranes by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.35, ALogP 2.59, HBA 7, HBD 2, PSA 111.72, QED 0.81
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: RLQLKZTYUYIWDB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human C-terminal His-tagged HDAC2 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.64, ALogP 5.18, HBA 7, HBD 1, PSA 63, QED 0.43
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCCc2ccc3ccccc3c2)c1
InChIKey: HOXLTGNIFJUOIA-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin after 1 hr by ELISA
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 504.55, ALogP 1.19, HBA 5, HBD 7, PSA 186.5, QED 0.15
Compound (SMILES): CN1CCN(CCCN(C[C@H]2Cc3ccccc3CN2C)[C@H]2CCCc3cccnc32)CC1
InChIKey: RHSXOHDQPQXKJI-SXOMAYOGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.67, ALogP 3.46, HBA 5, HBD 0, PSA 25.85, QED 0.65
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: PBBNRZYWKQOVEJ-NPSJJVBESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH-induced response incubated for 2 hrs by AlphaScreen cAMP assay based Schild analysis
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 915.11, ALogP -1.19, HBA 10, HBD 10, PSA 303.14, QED 0.07
Compound (SMILES): CCCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)cc1
InChIKey: XEXSGNRGTBSSOU-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition human recombinant GST-tagged Plk3 catalytic domain (58 to 340 residues) expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 245.6 nM (pChEMBL 6.610000133514404)
Descriptors: MW 486.64, ALogP 3.8, HBA 7, HBD 2, PSA 107.53, QED 0.52
Compound (SMILES): Cn1c(-c2cccc(Cl)c2)nc2c(NC3CCCC3)ncnc21
InChIKey: OVFDSJYMTIFUQO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 327.82, ALogP 4.04, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: WWCLIIDYSGNTQD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 460.53, ALogP 2.83, HBA 5, HBD 3, PSA 101.98, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)N[C@H](Cc2ccc(C#N)cc2)C(=O)NCC2(c3ccc(F)c(Cl)c3)CC2)cc1
InChIKey: XGGVKMKGFJGDRC-RUZDIDTESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human neutrophils assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 520.99, ALogP 4.94, HBA 4, HBD 3, PSA 103.25, QED 0.37
Compound (SMILES): Cl.Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2cncnc2)o1
InChIKey: RRBBDWXYROBIIX-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.28, ALogP 2.26, HBA 5, HBD 1, PSA 77.83, QED 0.77
Compound (SMILES): O=C(NC1CC1)c1nn2c(c1-c1cc(F)c(Cl)cc1F)OC[C@@H](F)C2
InChIKey: QMOPFHQOZKALTC-ZETCQYMHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length human PDE4B1
Measurement: IC50 = 6.51 nM (pChEMBL 8.1899995803833)
Descriptors: MW 371.75, ALogP 3.1, HBA 4, HBD 1, PSA 56.15, QED 0.84
Compound (SMILES): NC(=O)c1ccc(-n2cccc2Cc2ccccc2O)cc1N[C@H]1CC[C@H](O)CC1
InChIKey: DAFDTRSWRWXFIR-IRJFHVNHSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to HSP90alpha (unknown origin) incubated for 5 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.5, ALogP 3.59, HBA 5, HBD 4, PSA 100.51, QED 0.5