lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(C3COC3)n2)CC1
InChIKey: FIQJYMBPLSMXKZ-AWEZNQCLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 498.85, ALogP 1.91, HBA 8, HBD 2, PSA 131.16, QED 0.57
Compound (SMILES): N#Cc1ccnc2[nH]c(-c3ccc(N4CCNCC4)cc3)cc12
InChIKey: NVTWXXPKCOGVMK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in full length human BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 303.37, ALogP 2.51, HBA 4, HBD 2, PSA 67.74, QED 0.76
Compound (SMILES): CC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PRYVZXFJJBFQRT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 286.42, ALogP 3.09, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): C#CCOc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: OGSJBMHENPCLPK-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 276.3, ALogP 2.6, HBA 3, HBD 1, PSA 54.98, QED 0.75
Compound (SMILES): C[C@@H](Oc1cc2cnn(CCC(=O)O)c2cc1Cl)c1ccccn1.NC(CO)(CO)CO
InChIKey: NSYLINWWWQSXEY-RFVHGSKJSA-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: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 345.79, ALogP 3.7, HBA 5, HBD 1, PSA 77.24, QED 0.74
Compound (SMILES): CN(C/C=C/c1ccccc1)Cc1coc2ccccc12.Cl
InChIKey: VLKNXOXFEINPJZ-HCUGZAAXSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 277.37, ALogP 4.58, HBA 2, HBD 0, PSA 16.38, QED 0.68
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2CCC[C@@]3(O)[C@H]1C5
InChIKey: FRHCZTIUUCWDEE-DLTLXFJOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human MOR expressed in CHO cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 287.36, ALogP 1.57, HBA 4, HBD 2, PSA 52.93, QED 0.76
Compound (SMILES): CCOc1ccc(NC(=O)CCCCC(=O)N[C@@H](CCC(=O)NO)C(=O)OC)cc1
InChIKey: CXLRNBDZHYLIHH-INIZCTEOSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 16:0 as substrate by Amplex Red PLD assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 423.47, ALogP 1.53, HBA 7, HBD 4, PSA 143.06, QED 0.16
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H](CC)N(C1CCCC1)c1nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc1-2
InChIKey: KRKASDMDACZHLR-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human FLAG-tagged PLK1 expressed in baculovirus infected sf21 cells using Biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 602.74, ALogP 4.63, HBA 11, HBD 2, PSA 126.74, QED 0.33
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: KIYMAJZMKUTYMU-FTNKSUMCSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 341.22, ALogP 1.77, HBA 4, HBD 4, PSA 120.85, QED 0.59
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)c(=O)[nH]c1ccccc12
InChIKey: UTNZTKXNTBTXTL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) using TK as substrate after 30 mins by HTRF assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 550.04, ALogP 5.8, HBA 8, HBD 3, PSA 126.07, QED 0.22
Compound (SMILES): CCCCCCCC1OC(=O)c2cc(N3N=C(C)CC3=O)ccc21
InChIKey: CBLDBELOHKLSHL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 328.41, ALogP 4.37, HBA 4, HBD 0, PSA 58.97, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1CCNCC1)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(=O)O
InChIKey: FGYQREJLQGOMTG-XKIFMCPMSA-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 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1288.52
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(N)cc1)n2CCN1CCOCC1
InChIKey: DWCHPIPMUGWMGT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 445.57, ALogP 4.01, HBA 7, HBD 1, PSA 82.34, QED 0.43
Compound (SMILES): CN(C/C=C/c1ccc(Cl)cc1)Cc1cccc2cc[nH]c12.Cl
InChIKey: JTAKPLPALVWHFL-BJILWQEISA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 142.6 nM (pChEMBL 6.849999904632568)
Descriptors: MW 310.83, ALogP 4.97, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): Clc1cccc(Cl)c1-c1nc2ccnc(Nc3ccncn3)c2[nH]1
InChIKey: CDCDYSODNYLAPT-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 357.2, ALogP 4.47, HBA 5, HBD 2, PSA 79.38, QED 0.57
Compound (SMILES): c1ccc(Oc2cccc(NCc3nc(-c4ccncc4)n[nH]3)c2)cc1
InChIKey: RSCLSNKPENXWDW-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 343.39, ALogP 4.27, HBA 5, HBD 2, PSA 75.72, QED 0.55
Compound (SMILES): CC(C)[C@@H](CO)Nc1ccc2ncc(-c3cccnc3)n2n1
InChIKey: VBYRFFCBZNEHAL-CYBMUJFWSA-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 297.36, ALogP 2.22, HBA 6, HBD 2, PSA 75.34, QED 0.76
Compound (SMILES): Nc1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4nccc4n3)cc2)cc1
InChIKey: HBNOVHDANOCZNI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 392.47, ALogP 4.65, HBA 6, HBD 2, PSA 81.13, QED 0.43
Compound (SMILES): O=C(Oc1cccc2c1C(=O)c1nc3nonc3nc1-2)c1ccccc1
InChIKey: ZWDCQKIEKDZLQF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomes isolated from IL-1beta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 344.29, ALogP 2.44, HBA 8, HBD 0, PSA 108.07, QED 0.35
Compound (SMILES): N#C/N=C(\NCC12CC3CC(CC(C3)C1)C2)Nc1cccnc1
InChIKey: DGOSSMSJMBXUFK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 309.42, ALogP 3.14, HBA 3, HBD 2, PSA 73.1, QED 0.51
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc3c(c2)OCCCO3)cc(OC)c1O
InChIKey: KGJULTZOTBEYAP-RGVLZGJSSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B using holo-ACP/acetyl-CoA as substrate assessed as incorporation of [3H] signal in final product preincubated with holo-ACP for 1 hr followed by acetyl-CoA addition measured after 25 mins by liquid scintillation counting method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 372.38, ALogP 2.33, HBA 7, HBD 2, PSA 98.61, QED 0.62
Compound (SMILES): O=C(O)C[C@@H]1CCCN1c1ccc(Oc2cccc(Cl)c2)cc1
InChIKey: PGDDVDFESYBPON-HNNXBMFYSA-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 331.8, ALogP 4.58, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C(NCc1ccc(CNS(=O)(=O)c2ccc(F)cc2F)cc1)c1cncnc1
InChIKey: HLTWLUMGQHBDCU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in human HEK293T cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 418.43, ALogP 2.16, HBA 5, HBD 2, PSA 101.05, QED 0.61
Compound (SMILES): CCN(CC)c1nc(Nc2ccc(C(=O)O)cc2)nc(OCC(F)(F)C(F)F)n1
InChIKey: IDRKVWTUYDKLAU-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP assessed as increase in forskolin-stimulated iodide influx measured after 10 mins for 2 to 12 sec by fluorescence assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.36, ALogP 3.44, HBA 7, HBD 2, PSA 100.47, QED 0.57
Compound (SMILES): c1cc(-c2n[nH]c3ccc(OC4CC4)cc23)cc(N2CCOCC2)n1
InChIKey: QUMWMBDRRSSJJC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus using fluorescein-ERM as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 336.4, ALogP 3, HBA 5, HBD 1, PSA 63.27, QED 0.79
Compound (SMILES): C[C@H]1CN(C)CCN1c1nc(-c2ccncc2)cc(=O)n1C
InChIKey: XXCQKCMCFPWOND-LBPRGKRZSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 299.38, ALogP 0.98, HBA 6, HBD 0, PSA 54.26, QED 0.83
Compound (SMILES): CCCn1c(Oc2ccc(F)c(F)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: UUGKUAPXWUSTOD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 374.39, ALogP 4.26, HBA 5, HBD 1, PSA 72.8, QED 0.72
Compound (SMILES): C#CCN(CCCCOc1ccc2c(c1)NC(=O)CC2)Cc1ccccc1
InChIKey: WUVKEPSRWQCJFN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 362.47, ALogP 3.87, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(N)n2c(=O)ccc(=O)n2C1c1ccccc1O
InChIKey: IJKTZMQKLGUFEI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition measured after 2 mins by enzyme-immunoassay
Measurement: IC50 = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 329.31, ALogP 0.01, HBA 8, HBD 2, PSA 116.55, QED 0.77
Compound (SMILES): COc1ccccc1CN1C[C@H](c2cn(C)c3ccccc23)[C@@H](N(C)C)C1
InChIKey: CXQQECCQTKSQKN-IRLDBZIGSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to GST tagged EED (unknown origin) after 1 hr by OG(488) probe based TR-FRET assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 363.51, ALogP 3.72, HBA 4, HBD 0, PSA 20.64, QED 0.69
Compound (SMILES): COc1ccc(CS[C@@H](CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)c2ccccc2)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C)C(=O)O)cc1
InChIKey: HHJPLSNTCBUKAN-XPNQOTQBSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1047.1 nM (pChEMBL 5.980000019073486)
Descriptors: MW 1219.43
Compound (SMILES): CC(C)n1nc(-c2cc(-c3ccccn3)on2)c(C(N)=O)c1N
InChIKey: HBZKUJBEMYPGBK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using KKKSPGEYVNIEFG as peptide substrate in presence of [gamma33P]ATP by radiometric assay
Measurement: IC50 = 4803 nM (pChEMBL 5.320000171661377)
Descriptors: MW 312.33, ALogP 1.86, HBA 7, HBD 2, PSA 125.85, QED 0.76
Compound (SMILES): Cc1[nH]nc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc(N3CCN(C)CC3)n2)c1C
InChIKey: MCOKWUXZSLPPNA-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 479.61, ALogP 3.21, HBA 9, HBD 3, PSA 114.96, QED 0.47
Compound (SMILES): Cc1csc2nc(C(=O)NCc3cccc(CNC(=O)Cc4nc[nH]n4)c3)[nH]c(=O)c12
InChIKey: JRBXTZBABOIXPG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated recombinant human MMP-2 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.49, ALogP 1.2, HBA 7, HBD 4, PSA 145.52, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C)CCCCCCCCCCCC[C@](C)(NC(=O)CNC(=O)[C@H](C[C@@H]2CNc3ccccc32)NC(=O)COCCOCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: YSZRWSHYBFBSDN-GWAKEKJKSA-N
Target: 14-3-3 protein zeta/delta (SINGLE PROTEIN), Homo sapiens
UniProt: P63104
Assay: Binding affinity to 14-3-3zeta (1 to 230 residues) (unknown origin) after 1 hr using FITC labeled compound by fluorescence polarization assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1833.14
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIKey: MMRKGTJWQNIZFW-VNINGPJYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet and YPet measured every 2 mins for 3 hrs by FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 2607.2
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c(C)ccc(C)c1-2
InChIKey: RGZIGPMJBPTDBT-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Substrate activity at NQO1 in human A549 cells assessed as NQO1-mediated two-electron reduction of compound by measuring cell growth inhibition treated for 24 hrs measured after 72 hrs by MTT assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 240.26, ALogP 3.25, HBA 3, HBD 0, PSA 47.28, QED 0.66
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2nc(N)nc3[nH]cc(C#N)c23)cc1
InChIKey: CFPQMSUBMUUGEW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 328.36, ALogP 0.99, HBA 6, HBD 3, PSA 137.55, QED 0.66
Compound (SMILES): Cl.NCCCCN1N=C(/C=C/c2ccc(O)cc2)c2ccccc2N(Cc2ccc3ccccc3c2)C1=O
InChIKey: NNAVYCNBUFYYLL-LSJACRKWSA-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 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 490.61, ALogP 6.14, HBA 4, HBD 2, PSA 82.16, QED 0.29
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NCC1CCCCC1)c1nnnn1-c1ccc(OCc2ccc(Br)cc2)cc1
InChIKey: CAPPOVCTBGRMBC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 649.98, ALogP 7.1, HBA 7, HBD 3, PSA 117.95, QED 0.15
Compound (SMILES): Cl.NCC1OB(O)c2c3c(cc(Cl)c21)OCO3
InChIKey: SZVBUDGPXDCFLO-UHFFFAOYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 241.44
Compound (SMILES): C=CC(=O)N1C[C@@H](C)C[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIKey: TVXJKTOQQYIZSA-WDEREUQCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by microfluidic assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 285.35, ALogP 1.79, HBA 4, HBD 2, PSA 73.91, QED 0.84
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4ncccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIKey: KHODZFFFDOKNOW-SANMLTNESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 3.5 hrs by ELISA
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 506.52, ALogP 2.79, HBA 8, HBD 1, PSA 131.28, QED 0.4
Compound (SMILES): CCOC(=O)c1oc(-c2cc3ccc(N(CC)CC)cc3oc2=O)nc1C
InChIKey: KLKXJOWOMFURON-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]-androstenedione as substrate after 15 mins in presence of NADPH by liquid scintillation counter method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.41, ALogP 3.78, HBA 7, HBD 0, PSA 85.78, QED 0.48
Compound (SMILES): O=C(O)C[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: XQMOVPWUZIEWBO-KRWDZBQOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.44, ALogP 2.39, HBA 5, HBD 3, PSA 119.3, QED 0.35
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(CCCN(C)C)c2)c1
InChIKey: QSJQTEGTURZDIY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 297.45, ALogP 3.25, HBA 3, HBD 1, PSA 42.15, QED 0.85
Compound (SMILES): COC(=O)N1C[C@H](NC(=O)OCCCCC2CCCCC2)C1=O
InChIKey: PYPCGCZBAQSTPV-ZDUSSCGKSA-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 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 326.39, ALogP 2.44, HBA 5, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(F)cc3)sc3cc(O)ccc23)cc1
InChIKey: PABHIXCWEYDYLO-KGVSQERTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1823 nM (pChEMBL 5.739999771118164)
Descriptors: MW 406.43, ALogP 6.3, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4nnc(C(C)C)o4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: BZFYKNDIMPKFTP-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 488.55, ALogP 3.13, HBA 9, HBD 1, PSA 135.75, QED 0.46
Compound (SMILES): O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc2ccccc2c1
InChIKey: OHLNGDFTLNKGPO-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 494.06, ALogP 5.82, HBA 3, HBD 2, PSA 65.2, QED 0.3
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)OC
InChIKey: LBQMBDWARXYDRX-INIZCTEOSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TG2 using AL5 as substrate by colorimetric assay
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.45, ALogP 1.04, HBA 6, HBD 3, PSA 122.83, QED 0.27
Compound (SMILES): CCc1ccc2c(/C=C3\Oc4c(ccc(OC)c4CN4CCNCC4)C3=O)c[nH]c2n1
InChIKey: JDVZPUBQXKOGSV-MTJSOVHGSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PIM2 (1 to 311 residues) expressed in baculovirus infected sf21 cells using S6K2 peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 418.5, ALogP 3.16, HBA 6, HBD 2, PSA 79.48, QED 0.62
Compound (SMILES): Cc1ccsc1CNc1cnn(C)c(=O)c1Cl
InChIKey: UTXFLBKLCRBXBW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 269.76, ALogP 2.42, HBA 5, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): NC(=O)c1sc(Oc2ccc(N)nc2)c2c1CCc1cnsc1-2
InChIKey: MIRNBYWEECOSRO-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 344.42, ALogP 2.84, HBA 7, HBD 2, PSA 104.12, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc2c(c1)C(NC(=O)Nc1cccc(Cl)c1)CC(C)(C)O2
InChIKey: AWBDPWSULFCJEF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal His-tagged recombinant human SIRT-1 expressed in Escherichia coli using Fluor-de-Lys-SIRT1 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 445.95, ALogP 6.11, HBA 4, HBD 3, PSA 88.69, QED 0.53
Compound (SMILES): COc1cc2nc(N(C)C3CCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: NDEREOOBAVLGBN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a catalytic domain (913 to 1193 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 385.51, ALogP 3.14, HBA 7, HBD 1, PSA 62.75, QED 0.82
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2COc2ccc(OCC3CCNC3)cc2)cc2sccc21
InChIKey: OAZVHMYGOGQYLZ-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 461.59, ALogP 5.06, HBA 6, HBD 2, PSA 64.52, QED 0.39
Compound (SMILES): COc1cccc(Nc2cc(-c3cccc(-c4cc(C(=O)O)ccc4O)c3)nc3c2C(=O)NCC3)c1
InChIKey: DKWORXHMSDSBBN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 481.51, ALogP 4.86, HBA 6, HBD 4, PSA 120.78, QED 0.31
Compound (SMILES): CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIKey: VPHJABWIKCBGMC-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 434.41, ALogP 6.29, HBA 2, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): O=C1C(O)=C(C(c2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)C(=O)c2ccccc21
InChIKey: UJLZQNHDHHTUCZ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2 alpha expressed in baculovirus infected insect cells assessed as reduction in enzyme-meditaed supercoiled pRYG DNA substrate relaxation in presence of buffer containing DTT after 30 mins by agarose gel electrophoresis method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 468.42, ALogP 4.25, HBA 8, HBD 2, PSA 123.27, QED 0.43
Compound (SMILES): Cc1cc(/C=C2\SC(=O)NC2=O)c(C)n1-c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)c(Cl)c2)cc1
InChIKey: PUKMEKVQVLYPHD-IINORCHSSA-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 536.03, ALogP 6.06, HBA 7, HBD 2, PSA 97.27, QED 0.39
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](N)CCCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: XMFXXXBHZFJGDV-LNPBERGLSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1970.44
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCc1ccnc(N)c1
InChIKey: RHCRGMOIFHBQNK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 454.6, ALogP 3.57, HBA 7, HBD 3, PSA 99.25, QED 0.3
Compound (SMILES): COc1ccc2nc(-c3ccccc3)c(=O)n(CC(=O)O)c2c1
InChIKey: JWYITIKZYHEVDC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as decrease in NADPH oxidation preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometer
Measurement: IC50 = 5306 nM (pChEMBL 5.28000020980835)
Descriptors: MW 310.31, ALogP 2.16, HBA 5, HBD 1, PSA 81.42, QED 0.8
Compound (SMILES): COC(=O)[C@@H]1C[C@H](CC(C)C)N(C(=O)c2nccn2C)[C@@]12C(=O)Nc1ccc(F)cc12
InChIKey: PUVRWBIZSOBXLW-KHJUTWJGSA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 428.46, ALogP 2.46, HBA 6, HBD 1, PSA 93.53, QED 0.76
Compound (SMILES): CC(C)CC1OC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)c2ccccc21
InChIKey: JPMDMCRVJCCMAI-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 7036 nM (pChEMBL 5.150000095367432)
Descriptors: MW 506.57, ALogP 7.26, HBA 4, HBD 1, PSA 54.04, QED 0.32
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: SUOFRVXYTWIPIL-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.26, ALogP 1.86, HBA 8, HBD 0, PSA 130.4, QED 0.45
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)C1CCN(c3cc(Oc4ccc(F)cc4F)ncn3)CC1)C2
InChIKey: RDTCNPIZOSJHFM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 480.52, ALogP 4.36, HBA 6, HBD 0, PSA 67.79, QED 0.54
Compound (SMILES): CNS(=O)(=O)c1ccc(S(C)(=O)=O)c(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1
InChIKey: RHWOBHBDPJEVSK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 468.95, ALogP 2.32, HBA 9, HBD 3, PSA 143.04, QED 0.48
Compound (SMILES): CCCOc1ccc(C[C@H](NC(=O)c2cn(Cc3ccc(-c4ccc(Cl)cc4)cc3)c3ccccc23)C(=O)NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: IODFXJPIHMAKHA-BHVANESWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl2 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 785.71, ALogP 8.21, HBA 8, HBD 2, PSA 149.64, QED 0.08
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3ccc(Cl)cc3Cl)c3ccccc23)CC1
InChIKey: JGHUQTWJRCHSKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 438.38, ALogP 3.93, HBA 5, HBD 0, PSA 45.55, QED 0.62
Compound (SMILES): Cc1ccc(OCC(=O)N(Cc2cccs2)c2cnn(C)c2)cc1
InChIKey: SAPHUFVJCWKLKI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 341.44, ALogP 3.4, HBA 5, HBD 0, PSA 47.36, QED 0.69
Compound (SMILES): Cc1cc(F)c(NC(=O)c2ccccc2)cc1Nc1ccc2c(c1)CCc1ccc(C(=O)NC[C@@H](O)CO)cc1C2=O
InChIKey: AHUUXOYBZUAGAN-RUZDIDTESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-alpha release after 10 mins by ELISA
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 567.62, ALogP 4.54, HBA 6, HBD 5, PSA 127.76, QED 0.21
Compound (SMILES): CCOc1ccc([C@@]2(F)C[C@@H]2N)cc1
InChIKey: LVSDTAZRPVJCHU-QWRGUYRKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human His-tagged LSD1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Amplex red dye based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 195.24, ALogP 1.98, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C(O)c6cn(Cc7ccc(F)cc7)nn6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: ZCLVDGVENGQYCQ-UJEFXNTGSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P07340
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 707.79, ALogP -0.49, HBA 14, HBD 9, PSA 231.24, QED 0.17
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(C(=O)N[C@@H](C)c3ccccc3)c2CN2CCC(N3CCCCC3)CC2)cc1
InChIKey: JPSDEHLEZUNMAR-SANMLTNESA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 562.76, ALogP 6.85, HBA 5, HBD 1, PSA 57.7, QED 0.25
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: XSSFZCLVXBYISR-HWTGJJCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin/BCL9 in Wnt-activated human MDA-MB-231 cells assessed as reduction in canonical Wnt signaling transactivation by Wnt-responsive luciferase reporter assay
Measurement: IC50 = 3409 nM (pChEMBL 5.46999979019165)
Descriptors: MW 573.62, ALogP 6.17, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): NCCn1c(-c2ccccc2)nc2cc(Cl)ccc2c1=O
InChIKey: QOWAEYZXMPTATE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR T790M mutant (668 to 1210 residues) expressed in baculovirus expression system preincubated for 5 mins with substrate followed by ATP addition measued after 30 mins by HTRF method
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 299.76, ALogP 2.68, HBA 4, HBD 1, PSA 60.91, QED 0.81
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=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](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: PZCJNTKQWIUMGV-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1045.41
Compound (SMILES): Cc1cc(Nc2nc(NCc3cc(-c4ccccn4)no3)ncc2Cl)[nH]n1
InChIKey: KBFMKHFVONCAAY-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 382.82, ALogP 3.57, HBA 8, HBD 3, PSA 117.44, QED 0.46
Compound (SMILES): c1cc(-c2cnc3[nH]ccc3c2)c2cc[nH]c2n1
InChIKey: AZBHKLYQEBPDAL-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 234.26, ALogP 3.11, HBA 2, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(C(F)(F)F)cc5)C4)c3)nc2n(CC)c1=O
InChIKey: VTWJQIYQJKMCSP-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 529.52, ALogP 3.25, HBA 8, HBD 1, PSA 110.81, QED 0.4
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCCCCCCCN1CCCCC1
InChIKey: YJOPXKGZSGOMKN-XUTLUUPISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 11110 nM (pChEMBL 4.949999809265137)
Descriptors: MW 492.7, ALogP 7.33, HBA 4, HBD 1, PSA 50.8, QED 0.2
Compound (SMILES): CC(C)C[C@H](c1nc2ccc(C(=O)O)cc2n1C)N1C(=O)CN(c2ccc(Oc3ccccc3)cc2)C1=O
InChIKey: AQEZFRCRZSZRGF-RUZDIDTESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment in GST-tagged FXR LBD (unknown origin) by Lanthascreen TR-FRET assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 512.57, ALogP 5.62, HBA 6, HBD 1, PSA 104.97, QED 0.31
Compound (SMILES): Cc1cc(=O)n(-c2cccc(C(F)(F)F)c2)nc1C(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1
InChIKey: IUZCRBBFUNXZHG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 35.29 nM (pChEMBL 7.449999809265137)
Descriptors: MW 505.46, ALogP 5.48, HBA 6, HBD 2, PSA 101.9, QED 0.33
Compound (SMILES): CCOc1ccc2nc3cc(NC(=O)c4ccc(F)cc4)ccc3c(N)c2c1
InChIKey: RHQJFFKQSQIYJX-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88506
Assay: Inhibition of TAMRA-labelled WNK4 binding to recombinant rat C-terminal GST-fused SPAK (452 to 553 residues) expressed in Escherichia coli BL21 measured for 15 secs by FCS assay
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 375.4, ALogP 4.76, HBA 4, HBD 2, PSA 77.24, QED 0.5
Compound (SMILES): CC(c1cc2cc(-c3cnn(C)c3)cnc2cc1F)n1nnc2ncc(-c3cnn(CCO)c3)nc21
InChIKey: VLBZFDFQVGAJSP-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 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 484.5, ALogP 2.77, HBA 11, HBD 1, PSA 125.25, QED 0.38
Compound (SMILES): CC(=O)/C(=C\c1ccc(O)cc1)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: VFALUAYQSAEKSX-HKOYGPOVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min interval for 3 mins by Ellman's method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 457.57, ALogP 4.8, HBA 5, HBD 3, PSA 91.32, QED 0.19
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2cccc(Br)c2)noc1C
InChIKey: RJHIEGFHLJUYSA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR-1 in human Caco-2 cells after 30 mins by calcein-AM dye based fluorescence assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 489.37, ALogP 4.77, HBA 7, HBD 1, PSA 90.66, QED 0.58
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: GBRGVCGOKJCFLO-WZHKBMRHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP by filter binding assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 427.88, ALogP 3.81, HBA 6, HBD 3, PSA 94.14, QED 0.59
Compound (SMILES): CC(=O)NCC1Cc2ccccc2N(c2ccccc2)C1
InChIKey: AOXKKYWKHVTVPY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 280.37, ALogP 3.13, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): Cc1noc(C[S+]([O-])C(c2ccccc2)c2ccccc2)n1
InChIKey: OONUNJKRKNTVNA-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 = 56700 nM (pChEMBL 4.25)
Descriptors: MW 312.39, ALogP 3.42, HBA 4, HBD 0, PSA 61.98, QED 0.68
Compound (SMILES): Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)c1
InChIKey: LJHOOLBPFCTVGI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 377.49, ALogP 3.87, HBA 4, HBD 1, PSA 66.81, QED 0.75