lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOP(=O)(OCCCC)Oc1ccc(C)cc1
InChIKey: AXVQGNPTHCNQLJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.34, ALogP 5.12, HBA 4, HBD 0, PSA 44.76, QED 0.44
Compound (SMILES): O=C(c1cnn2cc(Br)ccc12)N1CCN(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: WKKAVTNXNVPCCN-HSZRJFAPSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Binding affinity to full-length human recombinant His6-tagged eIF4A3 expressed in Escherichia coli BL21(DE3) by surface plasmon resonance assay
Measurement: Kd = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 602.71, ALogP 5.85, HBA 4, HBD 0, PSA 57.92, QED 0.3
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: LWTGCDBTARLXAS-IXDOHACOSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of IRAP (unknown origin) using L-AMC as substrate
Measurement: IC50 = 1754 nM (pChEMBL 5.760000228881836)
Descriptors: MW 413.46, ALogP 0.8, HBA 5, HBD 5, PSA 155.74, QED 0.32
Compound (SMILES): O=C(c1ccccc1)N(C(=O)c1ccccc1)c1nccn2cc(-c3ccccc3)nc12
InChIKey: QXKHLCPMWPHNFR-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 418.46, ALogP 4.88, HBA 5, HBD 0, PSA 67.57, QED 0.39
Compound (SMILES): Nc1nc(N)c2nc(/C=C/c3ccc(Br)cc3)ccc2n1
InChIKey: JVGPXQQQNSMRGY-ZZXKWVIFSA-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 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 342.2, ALogP 3.12, HBA 5, HBD 2, PSA 90.71, QED 0.75
Compound (SMILES): CC(Cn1ncc2ccc(Cl)cc21)C(=O)O
InChIKey: KPABSJFZADKPSE-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine as substrate measured after 2 hrs in presence of NADPH by RapidFire mass spectrometric method
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 238.67, ALogP 2.41, HBA 3, HBD 1, PSA 55.12, QED 0.89
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=S)NCc2cncc(F)c2)cc1
InChIKey: BWZFJWNYKNMGPW-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 395.46, ALogP 3.54, HBA 4, HBD 4, PSA 92.07, QED 0.39
Compound (SMILES): CCCCCON1C(=O)[C@@H](NC(=O)OCCCCC2CCCCC2)[C@@H]1C
InChIKey: HZORLALBMGHSCI-WMZOPIPTSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 368.52, ALogP 4.18, HBA 4, HBD 1, PSA 67.87, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2ccn3ncc(C#N)c3c2)CC1
InChIKey: VDIKOHJQRNCQAT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 418.5, ALogP 2.76, HBA 7, HBD 1, PSA 85.9, QED 0.64
Compound (SMILES): C[n+]1c2ccccc2c(-c2cccs2)c2ccccc21.F[B-](F)(F)F
InChIKey: ZAFVQDWBFZDZMN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 276.38, ALogP 4.55, HBA 1, HBD 0, PSA 3.88, QED 0.35
Compound (SMILES): CN1CCN(c2ccc(/C=C/c3ccc4ccccc4[n+]3C)cc2)CC1.[I-]
InChIKey: WVZQOHGGHZCQCJ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 344.48, ALogP 3.59, HBA 2, HBD 0, PSA 10.36, QED 0.67
Compound (SMILES): S=c1[nH]c(-c2ccc(Br)cc2)cs1
InChIKey: QNNMMIMBOFCDQK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 pre-incubated for 10 mins before L-Trp as substrate addition and measured after 30 mins by colorimetry
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 272.19, ALogP 4.24, HBA 2, HBD 1, PSA 15.79, QED 0.77
Compound (SMILES): CN1CCN(C(=O)CNC(=O)Nc2ccc3cnccc3c2)CC1
InChIKey: UXUXUIKRJMMZRI-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 > 1900 nM (pChEMBL 5.7210001945495605)
Descriptors: MW 327.39, ALogP 1.13, HBA 4, HBD 2, PSA 77.57, QED 0.89
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: IXEAJSJZACHTSH-FTFYVAQHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation by AlphaScreen assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 4111.51
Compound (SMILES): C[N+]12CCC[C@@H]1c1cc3c(cc1CC2)OCO3.[I-]
InChIKey: WTWBYKLODFKUNB-DJDUHJHYSA-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 232.3, ALogP 2.25, HBA 2, HBD 0, PSA 18.46, QED 0.64
Compound (SMILES): CCCn1c(CNc2cccc(C(=O)NCc3ccccc3)c2)nnc1-c1ccncc1
InChIKey: FJHLPXVADZHKER-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 426.52, ALogP 4.29, HBA 6, HBD 2, PSA 84.73, QED 0.42
Compound (SMILES): CC(C)c1cc(Cl)c2cc(C(=O)O)[nH]c2c1F
InChIKey: SOSKBOZUXWZYFU-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using 60 ug/ml single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 255.68, ALogP 3.78, HBA 1, HBD 2, PSA 53.09, QED 0.86
Compound (SMILES): COc1ccc(CC(=O)N(CCO)Cc2coc3cccc(OCC4CCCCC4)c3c2=O)cc1
InChIKey: OZDXUAORYIQFSL-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 479.57, ALogP 4.32, HBA 6, HBD 1, PSA 89.21, QED 0.47
Compound (SMILES): O=c1[nH]c2[nH]ncc2c2nc(-c3ccc(Br)cc3)nn12
InChIKey: YXVIIVPXJITKRP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by SAR analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 331.13, ALogP 1.72, HBA 5, HBD 2, PSA 91.73, QED 0.56
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3ccc(C)cc3)cc2F)ncn1
InChIKey: VGDZXPXCTTZIHZ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) expressed in baculovirus infected Sf21 cells in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 367.38, ALogP 4.4, HBA 5, HBD 3, PSA 88.17, QED 0.62
Compound (SMILES): c1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: QWLUNFMVKJXLSU-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 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 370.46, ALogP 4.82, HBA 5, HBD 1, PSA 51.97, QED 0.56
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCCn1c(=O)c2ccncc2c2ccc(C(=O)O)cc21)C(=O)O
InChIKey: VHXMWWCSHXHBEM-HJOGWXRNSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of ARC-1504 binding to CK2alpha (unknown origin) (1 to 335 residues) measured after 15 mins by fluorescence anisotropic method
Measurement: Kd = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 741.71, ALogP 0.94, HBA 11, HBD 8, PSA 308.69, QED 0.05
Compound (SMILES): Cc1cncc(-c2cc3c(ccn3-c3cccc(N4CCCNCC4)n3)cn2)n1
InChIKey: GFWDUDFEFKZZQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 385.48, ALogP 2.99, HBA 7, HBD 1, PSA 71.76, QED 0.58
Compound (SMILES): Cl.NCCCN1N=C(CCc2nc3ccccc3s2)c2ccccc2N(Cc2cccc3ccccc23)C1=O
InChIKey: FPOGDPJUMTZILK-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in human urotensin-2-mediated aortic ring contraction by measuring urotensin-2 pEC50 at 10'-5M preincubated for 15 mins followed by urotensin-2 addition (Rvb = 8.61 +/- 0.05 No_unit)
Measurement: EC50 = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 519.67, ALogP 6.58, HBA 5, HBD 1, PSA 74.82, QED 0.25
Compound (SMILES): O=c1[nH]c(-c2ccc(NCC3CCNCC3)cc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: RUIXFIILMZVAAF-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 487.79, ALogP 5.16, HBA 5, HBD 3, PSA 82.95, QED 0.37
Compound (SMILES): O=C(c1csc(-c2cccc3ccccc23)n1)N1CCOCC1
InChIKey: HTIXDDMASOYJHG-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 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 324.4, ALogP 3.44, HBA 4, HBD 0, PSA 42.43, QED 0.73
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(C#N)cn2)CC3)ccc2c1COC2=O
InChIKey: OTJQQIAODOJEAU-QHCPKHFHSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 446.55, ALogP 3.35, HBA 7, HBD 1, PSA 89.69, QED 0.72
Compound (SMILES): COc1nn(-c2cncc(C(C)(C)O)c2)c2ccccc12
InChIKey: MXOXOGNZECSPJB-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 283.33, ALogP 2.66, HBA 5, HBD 1, PSA 60.17, QED 0.8
Compound (SMILES): COc1cc(=O)n(C)cc1-c1ccccc1Oc1ccccc1
InChIKey: DUSZVYZJMHSZSW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 307.35, ALogP 3.85, HBA 4, HBD 0, PSA 40.46, QED 0.73
Compound (SMILES): CC(C)(C)C1Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C(=O)O)CO1
InChIKey: ZFCKCMYWAFSXOW-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in EDTA buffer after 2 hrs by flow cytometry
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 418.54, ALogP 4.06, HBA 5, HBD 3, PSA 87.66, QED 0.65
Compound (SMILES): C[C@H]1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nn1
InChIKey: GAXZBRBBFNPQRR-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 435.98, ALogP 3.02, HBA 6, HBD 0, PSA 69.64, QED 0.73
Compound (SMILES): CC(C)Oc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)cn1
InChIKey: HCMVIWOOWCOZRC-DVECYGJZSA-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 436.56, ALogP 3.6, HBA 7, HBD 3, PSA 120.56, QED 0.54
Compound (SMILES): O=C(NCC1NCCc2ccccc21)c1ccccc1
InChIKey: NAFKORXBGRILHW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 266.34, ALogP 2.3, HBA 2, HBD 2, PSA 41.13, QED 0.89
Compound (SMILES): CCC(CC)C(=O)Cc1c(-c2ccc(Cl)cc2)nn2c(C)cc(C)nc12
InChIKey: CIODVEUJHZBFAQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBZR in rat kidney mitochondrial membranes measured after 90 mins by liquid scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 369.9, ALogP 5.21, HBA 4, HBD 0, PSA 47.26, QED 0.6
Compound (SMILES): CCCC[S@+]([O-])c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIKey: LCYAYKSMOVLVRL-MHZLTWQESA-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 412.61, ALogP 6.18, HBA 5, HBD 1, PSA 61.97, QED 0.38
Compound (SMILES): Cl.NC1=NC2(CCCC2)N(OCCCOc2cccc(C(=O)/C=C/c3ccccc3)c2)C(N)=N1
InChIKey: CKBZPSZPKZSAHS-UEIGIMKUSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in conversion of DHF to THF measured every 30 secs for 6 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 447.54, ALogP 3.5, HBA 8, HBD 2, PSA 115.53, QED 0.35
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5cccc(F)c5)ncnc43)C2)n1
InChIKey: CSRROEXIZXVOPU-HDICACEKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 431.48, ALogP 3.41, HBA 7, HBD 2, PSA 97.62, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: AEYBMSQMVRKMAQ-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 by stopped flow CO2 hydration assay
Measurement: Ki = 96.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 402.48, ALogP 0.73, HBA 5, HBD 2, PSA 112.81, QED 0.77
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)c4cccs4)cc3)c2)n1
InChIKey: HUKQVZNTLUXOBR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 504.64, ALogP 5.72, HBA 7, HBD 2, PSA 93.21, QED 0.22
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(C#N)cc5)C4)c3)nc2n(CCC)c1=O
InChIKey: LUBLEZLZZICMNP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 500.56, ALogP 2.49, HBA 9, HBD 1, PSA 134.6, QED 0.39
Compound (SMILES): O=S(=O)(c1cc(F)cc(F)c1)c1cnc2cc(F)ccc2c1-c1ccc(F)cc1
InChIKey: KMHZVMJTCPJKKY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebrocortical membranes after 60 mins
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 417.38, ALogP 5.29, HBA 3, HBD 0, PSA 47.03, QED 0.43
Compound (SMILES): CCCN(CCC)CC1CCCCN1CCNC(=O)N1c2ccccc2NC(=O)c2cccnc21
InChIKey: ARUZUNLAMRLHGR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic acetylcholine receptor M2 expressed in CHOK1 cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 478.64, ALogP 4.47, HBA 5, HBD 2, PSA 80.81, QED 0.56
Compound (SMILES): c1ccc(-c2cnc(NCc3ccco3)n3cncc23)cc1
InChIKey: LLWMRHSBKUBVRZ-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 290.33, ALogP 3.6, HBA 5, HBD 1, PSA 55.36, QED 0.62
Compound (SMILES): CCCCC(NC(=O)[C@H](CCCCN)NC(=O)C(CCCC)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](C)CC)C(N)=O
InChIKey: BKZGMEJMFVPCSI-SSFZBWIWSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His/FLAG-tagged Leishmania infantum TryR dimerization assessed as dimer disruption after 1 hr by ELISA
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 1505.87
Compound (SMILES): CC(C)COc1ccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)cc1
InChIKey: RXXISDRWBUPBGO-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Binding affinity to recombinant human IL-15 by SPR assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 576.77, ALogP 5.76, HBA 9, HBD 1, PSA 103.93, QED 0.14
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(N5CCC(CO)CC5)n4)CCC3)cc2)cn1
InChIKey: SIDUHPUQRSHIGO-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 406.49, ALogP 2.79, HBA 8, HBD 2, PSA 114.19, QED 0.66
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ncco4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: XDWMFWLEUPGXEZ-UHFFFAOYSA-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 after 3 hrs by ADP-Glo assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 445.48, ALogP 2.61, HBA 8, HBD 1, PSA 122.86, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c(C)c1
InChIKey: GTHFOYIZMMEGBT-WUXMJOGZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in tamoxifen-sensitive human MCF7:WS8 cells after 24 hrs by CellTag 700 staining based In-cell western assay
Measurement: EC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 444.51, ALogP 6.34, HBA 5, HBD 2, PSA 83.83, QED 0.27
Compound (SMILES): O=c1cc(-c2ccc(C(F)(F)F)cc2F)oc2c1ccc1ccccc12
InChIKey: APCKNZCPMKHWDT-UHFFFAOYSA-N
Target: Carboxylic ester hydrolase (SINGLE PROTEIN), Sus scrofa
UniProt: A0A286ZKB1
Assay: Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as substrate after 5 mins in presence of sodium taurocholate by spectrophotometric method
Measurement: IC50 = 38.98 nM (pChEMBL 7.409999847412109)
Descriptors: MW 358.29, ALogP 5.77, HBA 2, HBD 0, PSA 30.21, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccncc1)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: BOGGXPDTHSDHMW-VTWSTLNFSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1233.45
Compound (SMILES): COc1cccc(-c2cc(-n3cc(CNCC(C)C)c4ccccc43)c(C)cn2)c1
InChIKey: KRRYUYQXCUJXNA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase WNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A3
Assay: Allosteric inhibition of WNK1 (unknown origin) expressed in HEK293 cells co-expressing flag-OSR1 assessed as reduction in sorbitol-stimulated OSR1 phosphorylation preincubated with compound for 2.5 hrs followed co-administration with sorbitol measured after 1 hr by AlphaLISA assay
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 399.54, ALogP 5.76, HBA 4, HBD 1, PSA 39.08, QED 0.43
Compound (SMILES): O=C1Nc2cc(=O)n(Cc3ccccc3)cc2CN1c1cccc(OCc2ccccn2)c1
InChIKey: NZYWZQVSAMCCCA-UHFFFAOYSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 438.49, ALogP 4.42, HBA 5, HBD 1, PSA 76.46, QED 0.48
Compound (SMILES): COc1ccc(CNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1OC
InChIKey: JHMQETKRNMIKSU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 382.89, ALogP 5.4, HBA 4, HBD 1, PSA 43.38, QED 0.64
Compound (SMILES): COc1cc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)c(Cl)c4)c32)ccc1Cl
InChIKey: NQMLXEBOSYNNOH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 565.9, ALogP 8.88, HBA 4, HBD 0, PSA 27.05, QED 0.22
Compound (SMILES): COc1cccc2c1N(CCCNC(=O)c1cccc3c1N[C@H](C)C(=O)N3)CCC2
InChIKey: NOUWNNKJXITJIE-OAHLLOKOSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 408.5, ALogP 3.02, HBA 5, HBD 3, PSA 82.7, QED 0.64
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(S(C)(=O)=O)c3)n2n1
InChIKey: RVNDFXJEYCICIV-ZDUSSCGKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 360.44, ALogP 1.98, HBA 7, HBD 2, PSA 96.59, QED 0.7
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3cc(N(C)Cc4ccc(C(F)(F)F)cc4)ncn3)cc2)CC1
InChIKey: SNIHPFWHOVWJTR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of full length human ERG expressed in CHO cells at -70 mV holding potential by patch clamp assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 484.53, ALogP 4.14, HBA 6, HBD 1, PSA 64.6, QED 0.57
Compound (SMILES): O=C(CN1CCC(NC(=O)c2ccc(Cl)cc2Cl)CC1)c1ccccc1
InChIKey: FHULZJDOOVPBCW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of human GAT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.3, ALogP 4.07, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2)c1
InChIKey: CDXLFYUUESQKHV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 527.45, ALogP 5.06, HBA 5, HBD 2, PSA 87.9, QED 0.4
Compound (SMILES): CCOC(=O)c1oc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1C
InChIKey: DLVRSHUWXIZVKC-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in human MCF7 cells after 24 hrs under hypoxic condition by HRE luciferase reporter gene assay
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 415.51, ALogP 5.02, HBA 5, HBD 1, PSA 85.61, QED 0.59
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)[nH]n3)c2cc1OC
InChIKey: IDAIFIZBEJFFJM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant full length human GST-fused DYRK1A expressed in Escherichia coli using RS peptide as substrate after 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 287.28, ALogP 1.82, HBA 7, HBD 3, PSA 105.18, QED 0.67
Compound (SMILES): Cc1ccc(CNC2CCc3c([nH]c4ccc(C)cc34)C2)cc1.Cl
InChIKey: LBARGTGOXNNZDT-UHFFFAOYSA-N
Target: Retinoblastoma-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: P06400
Assay: Inhibition of retinoblastoma protein phosphorylation in human MDA-MB-231 cells after 16 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 304.44, ALogP 4.43, HBA 1, HBD 2, PSA 27.82, QED 0.74
Compound (SMILES): CCCOc1cncc2nnc(-c3cnn(C)c3-c3ccc(C)cc3)n12
InChIKey: TZXMIHDCNIPHKE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 348.41, ALogP 3.29, HBA 7, HBD 0, PSA 70.13, QED 0.55
Compound (SMILES): C[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccccn1
InChIKey: PVGOQRJICUIPTG-SNVBAGLBSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 362.77, ALogP 3.26, HBA 6, HBD 1, PSA 94.56, QED 0.72
Compound (SMILES): N#Cc1ccc2ncnc(N[C@H]3CC[C@H](N4CCOCC4)CC3)c2c1
InChIKey: HVQXFGHHSFTACS-WKILWMFISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by cell based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 337.43, ALogP 2.56, HBA 6, HBD 1, PSA 74.07, QED 0.93
Compound (SMILES): COc1cc(CN)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: TWJHARJINSWCDD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 476, ALogP 4.58, HBA 8, HBD 3, PSA 119.23, QED 0.43
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc12
InChIKey: FIDFOVUHMCYRCF-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 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.79, ALogP 3.39, HBA 6, HBD 0, PSA 97.37, QED 0.51
Compound (SMILES): Cc1[nH]nc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(NC(=O)C4CCCCC4)cc3)n2)c1C
InChIKey: ZPRNQFAEASSANU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 503.66, ALogP 4.57, HBA 8, HBD 4, PSA 114.1, QED 0.37
Compound (SMILES): COC(=O)C1=C(Nc2ccc(C)cc2C)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: OBMBOKPKGVZWTD-YVLHZVERSA-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 389.41, ALogP 3.62, HBA 6, HBD 2, PSA 93.31, QED 0.4
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2C[C@@H](O)C[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: NCZUNXHRYUFEDB-FBNOEUQTSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1008.19
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: XEFDEOPEGBOJGG-GVLRDWILSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 971.26, ALogP -0.18, HBA 11, HBD 14, PSA 370.59, QED 0.03
Compound (SMILES): CCOc1ccc(NC(=O)Cn2cc(CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)cc1
InChIKey: KTXBAEFAISNNPG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric method
Measurement: IC50 = 16940 nM (pChEMBL 4.769999980926514)
Descriptors: MW 523.62, ALogP 5.13, HBA 9, HBD 1, PSA 107.71, QED 0.25
Compound (SMILES): CC[C@@H](CO)/N=C/c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1
InChIKey: SZOYOCHRMSEEMG-AIHKSIKWSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 381.48, ALogP 2.77, HBA 7, HBD 3, PSA 95.04, QED 0.5
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)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O)CC1
InChIKey: HAARGPPSVATRDO-LLDVUADRSA-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 2015.52
Compound (SMILES): CS(=O)(=O)N1CCC(C(O)c2cncnc2Nc2ccc(C#N)cc2)CC1
InChIKey: FNYOKLQOHUUYCL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293A cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 387.47, ALogP 1.8, HBA 7, HBD 2, PSA 119.21, QED 0.8
Compound (SMILES): COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(Cc3ccc(/C=C/C(=O)NO)cc3)c2c1
InChIKey: DCPZNMXHZDMYNE-FMIVXFBMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using fluorogenic substrate by fluorescence assay
Measurement: IC50 = 129.57 nM (pChEMBL 6.889999866485596)
Descriptors: MW 516.55, ALogP 4.47, HBA 8, HBD 2, PSA 108.25, QED 0.14
Compound (SMILES): N#Cc1ccc(Nc2nccc(Oc3cccc(C(=O)CC(=O)C(=O)O)c3)n2)cc1
InChIKey: XVBOGBQPYUGKJA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer after 40 mins by ELISA
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 402.37, ALogP 3.11, HBA 8, HBD 2, PSA 142.27, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@H]3[C@@H](C(=O)NO)[C@@H]4CC[C@H]3O4)cc2)c2ccccc2n1
InChIKey: WQWVTFKKGIYLJY-UARRHKHWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 497.57, ALogP 2.79, HBA 7, HBD 2, PSA 118.06, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: KOPQLCBHICVJMV-IFLLZMBLSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1070.4
Compound (SMILES): CC1C(=O)N=C(N)N1c1nc(NC(=N)N)nc(Nc2ccc(Nc3nc(NC(=N)N)nc(N4C(N)=NC(=O)C4C)n3)cc2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KUNFBPVCBDDOEF-UHFFFAOYSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 30 mins by radioimmunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 602.59, ALogP -1.75, HBA 16, HBD 10, PSA 342.58, QED 0.1
Compound (SMILES): Cl.Cn1c(N2CCNC(c3cccc(F)c3)C2)nc(-c2ccncc2)cc1=O
InChIKey: DYDDYHJTGPFSDQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 365.41, ALogP 2.13, HBA 6, HBD 1, PSA 63.05, QED 0.77
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(F)c(F)c2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21
InChIKey: DNUBPTFESVGXOU-LDBRAYGESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 437.49, ALogP 1.77, HBA 5, HBD 1, PSA 73.32, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2nccn3cc(-c4ccccc4)nc23)cc1
InChIKey: RVRPPATWEMYJLU-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 344.37, ALogP 3.66, HBA 5, HBD 1, PSA 68.52, QED 0.61
Compound (SMILES): O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(Cl)c1
InChIKey: KRHFNHTVKDCQGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 478.45, ALogP 5.32, HBA 3, HBD 2, PSA 65.2, QED 0.43
Compound (SMILES): CCCCN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: KOVDRHIYPMJOOJ-HSZRJFAPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-S-citalopram from human SERT primary site (S1) expressed in African green monkey COS7 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 366.48, ALogP 4.98, HBA 3, HBD 0, PSA 36.26, QED 0.66
Compound (SMILES): CC(c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)n1nnc2ncc(-c3cnn(CCO)c3)nc21
InChIKey: CDKUEZFECJGOFN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substrate preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 502.49, ALogP 2.91, HBA 11, HBD 1, PSA 125.25, QED 0.37
Compound (SMILES): COc1cscc1CNCC1CC1c1cc(F)ccc1OC.Cl
InChIKey: WEMPYJIOXISSSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 321.42, ALogP 3.8, HBA 4, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): OC1CCN(c2cc(Nc3nccc4nc(-c5c(Cl)cccc5Cl)[nH]c34)ncn2)CC1
InChIKey: JOTKUSGHYJSSQO-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by biochemical assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 456.34, ALogP 4.43, HBA 7, HBD 3, PSA 102.85, QED 0.42
Compound (SMILES): c1cc(NC2CCNCC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIKey: OAHARFBCGQFYBA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 470.67, ALogP 2.14, HBA 10, HBD 5, PSA 116.64, QED 0.26
Compound (SMILES): [O-][S+](Cc1nc(O)cc(C(F)(F)F)n1)C(c1ccccc1)c1ccccc1
InChIKey: OCDFCLVIFAPPIE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of re-uptake of [3H]-dopamine at human DAT expressed in HEK293 cells preincubated for 5 mins followed by [3H]-dopamine addition measured after 1 min by liquid scintillation counting
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 392.4, ALogP 4.24, HBA 4, HBD 1, PSA 69.07, QED 0.66
Compound (SMILES): Cc1ccccc1Sc1ccc(N2CCC[C@H]2CC(=O)O)cc1
InChIKey: GPWGBGCJRQEGFP-INIZCTEOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 327.45, ALogP 4.59, HBA 3, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): CCCCCCCCc1c(O)c2ccccc2oc1=O
InChIKey: NDLVRXDQDPSWCN-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6TEK4
Assay: Inhibition of VKORC1 in rat liver microsomes in presence of 0.003 to 0.2 mM vitamin K
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 274.36, ALogP 4.4, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): COc1cc(CCC(=O)O)ccc1-c1ccc2c(C)nn(-c3ccccn3)c2c1
InChIKey: NKHFJCOHWCPRRR-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 387.44, ALogP 4.42, HBA 5, HBD 1, PSA 77.24, QED 0.53
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(S(=O)(=O)c4ccccc4)[C@H](C2)[C@]1(O)CC[C@@H](N(C)C(=O)/C=C/c1ccoc1)C3
InChIKey: QYOLBCOBEOPTAE-XYTXDKPASA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 mins followed by orexin A addition by Fura 2-AM dye based fluorescence assay
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 562.69, ALogP 4, HBA 6, HBD 1, PSA 100.29, QED 0.46
Compound (SMILES): Cc1cc(/C=C2\SC(=O)NC2=O)c(C)n1-c1ccc(Br)cc1
InChIKey: SRFIBVCXYDJMPB-ZSOIEALJSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human His-tagged KGA (L123 to L669 residues) expressed in Escherichia coli BL21(DE3)pLysS using glutamine substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 3097 nM (pChEMBL 5.510000228881836)
Descriptors: MW 377.26, ALogP 4.18, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: HFWCYIXWHHYZHT-PMDSDZCYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 6.13 nM (pChEMBL 8.210000038146973)
Descriptors: MW 463.96, ALogP 3.87, HBA 5, HBD 2, PSA 70, QED 0.68
Compound (SMILES): Nc1ccc(-c2ccc(-c3c4nc(c(-c5ccc(-c6ccc(N)cc6)cc5)c5ccc([nH]5)c(-c5ccncc5)c5nc(c(-c6ccncc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1
InChIKey: JZNXZGTTWLNODO-MQYQXKOVSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of recombinant human topoisomerase-1 expressed in baculovirus infected sf9 cells using supercoiled pBS SK(+) DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: EC50 = 82780 nM (pChEMBL 4.079999923706055)
Descriptors: MW 798.95, ALogP 12.61, HBA 6, HBD 4, PSA 135.18, QED 0.12
Compound (SMILES): COc1cc(CN(C)C)ccc1O.Cl
InChIKey: OFQVKEWTIJLYOH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed type inhibition of Electric eel AChE assessed as inhibition constant using acetylthiocholine as substrate after 7 min by Ellman's method
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 181.24, ALogP 1.46, HBA 3, HBD 1, PSA 32.7, QED 0.77