lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CC(F)(F)C2)cc1
InChIKey: TURGXTFEXLEVEN-RDTXWAMCSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 in human LK2 cells assessed as reduction in intracellular H3K27 acetylation incubated for 3 hrs by chemiluminescence based ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 473.46, ALogP 3.21, HBA 5, HBD 2, PSA 100.21, QED 0.59
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CC2(CC2)CN1C(=O)COc1ccc(Cl)cc1Cl
InChIKey: DEDRUGJGFIWQLF-QRTARXTBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP-fused SARS-CoV-2 main protease transfected in HEK293T/17 cells incubated for 3 days by flow cytometry analysis
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 482.36, ALogP 1.96, HBA 5, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): Cc1cccn(-c2cccc(CN[C@H]3CCC[C@@H](Nc4ccc5[nH]ncc5c4)C3)c2)c1=O
InChIKey: MTBXPHFYMJZJAP-FCHUYYIVSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by HTRF assay
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 427.55, ALogP 4.54, HBA 5, HBD 3, PSA 74.74, QED 0.42
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C)cc2)CC(=O)N1
InChIKey: QNALXOKHZOKGFB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.4, ALogP 3.62, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): COc1ccc2c(c1)CN(CCCCNCCCCC1(O)CC1)CCS2
InChIKey: JSGRFGDVHWUSTI-UHFFFAOYSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O55143
Assay: Activation of SERCA2a in mouse HL-1 cells assessed as increase in caffeine-induced calcium release incubated for 2 hrs by FLIPR Calcium 6 dye based caffeine assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 378.58, ALogP 3.67, HBA 5, HBD 2, PSA 44.73, QED 0.58
Compound (SMILES): NC(=O)[C@@H]1CC(F)(F)CN1Cc1ccc2oc(-c3ccc(F)cc3)cc2c1
InChIKey: CWKLFXHUCXEIEU-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 374.36, ALogP 3.93, HBA 3, HBD 1, PSA 59.47, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(CCNC[C@H](O)COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: GDVKGBPZPBSGKD-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 396.44, ALogP 2.32, HBA 6, HBD 3, PSA 100.8, QED 0.38
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C(C)(C)O)cn2)cc1Nc1nccc(-c2ncc(F)cn2)c1OC
InChIKey: RVSZIUKIBYCERM-HPRDVNIFSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as reduction in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 505.51, ALogP 2.95, HBA 11, HBD 4, PSA 159.96, QED 0.28
Compound (SMILES): OCCCSc1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: USGGCQBEZMBHMX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.42, ALogP 2.79, HBA 7, HBD 2, PSA 87.58, QED 0.29
Compound (SMILES): COC(=O)CN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2OC)=C1C
InChIKey: BJGGMIJYFVDFLN-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 457.91, ALogP 3.85, HBA 6, HBD 0, PSA 82.14, QED 0.59
Compound (SMILES): NC(=S)N/N=C(\CCN1CCCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: WETWRBCEFGLZHJ-XMHGGMMESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-FR-AMC as substrate preincubated for 20 mins followed by substrate addition and measured for 45 mins by fluorescence analysis
Measurement: IC50 = 8.54 nM (pChEMBL 8.069999694824219)
Descriptors: MW 359.33, ALogP 3.41, HBA 3, HBD 2, PSA 53.65, QED 0.48
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(Nc2cccc(C#N)n2)cc1Nc1nccc(-c2ncn(C([2H])([2H])[2H])n2)c1OC
InChIKey: JZEABWOLFVXXBU-WFGJKAKNSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to TYK2 JH2 (unknown origin)
Measurement: Kd <= 10 nM (pChEMBL 8)
Descriptors: MW 455.48, ALogP 3.63, HBA 11, HBD 2, PSA 143.53, QED 0.38
Compound (SMILES): CC(C)C[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: QNDBRFKPZSCPDT-WVHUOMASSA-N
Target: Oxysterol-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969R2
Assay: Displacement of [3H]-25-OHC from human ORP4 overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.61, ALogP 5.72, HBA 2, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)CC1
InChIKey: RQXOBEACGPLPRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 253.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 575.51, ALogP 5.81, HBA 4, HBD 2, PSA 81.33, QED 0.29
Compound (SMILES): Cn1ncc2c(NCc3ccc(Br)cc3)nc(NCC3(N)CC3)nc21
InChIKey: QGTLXWGMSURJOX-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 402.3, ALogP 2.64, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): O=C(NS(=O)(=O)c1ccn(Cl)n1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: WQSBDAIUOCXJHV-UHFFFAOYSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 485.74, ALogP 4.58, HBA 6, HBD 2, PSA 106.08, QED 0.43
Compound (SMILES): CC[C@H](C)C(=O)[C@@]1(N)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N)ncnc32)C1
InChIKey: GLJXHYDKIFHSPG-RKOGDMNLSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 in human KMS-11-Par cells assessed as reduction in H3K36me2 level incubated for 72 hrs by ELISA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 520.59, ALogP 3.71, HBA 9, HBD 2, PSA 128.84, QED 0.38
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCN(C)C(=O)OCc1ccccc1
InChIKey: WBVCZGMNHNEXFT-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 2146 nM (pChEMBL 5.670000076293945)
Descriptors: MW 547.62, ALogP 3.58, HBA 9, HBD 2, PSA 146.6, QED 0.29
Compound (SMILES): Cc1ccc(-c2ccc(C(C)C(=O)O)cc2F)cc1F
InChIKey: KMGOZWNALDTAFE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 276.28, ALogP 4.13, HBA 1, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): CN1CCN(c2ccc(-c3cc(C(=O)NCc4ccc(C(=O)NO)cc4)ccn3)cc2)CC1
InChIKey: PGRROERLKGRQKE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 445.52, ALogP 2.55, HBA 6, HBD 3, PSA 97.8, QED 0.4
Compound (SMILES): Cc1cc(OCCOCCOc2cccc3nc(N)ccc23)c2ccc(N)nc2c1
InChIKey: LISPLROQCMAGCY-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tag cleaved human p47phox (151 to 386 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins in presence of 0.005% Tween20 and 2% DMSO by fluorescence polarization assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 404.47, ALogP 3.73, HBA 7, HBD 2, PSA 105.51, QED 0.43
Compound (SMILES): CC(C)OC(=O)[C@H](C)NP(=O)(COc1ccccc1Sc1c[nH]c2c(=O)[nH]cnc12)N[C@@H](C)C(=O)OC(C)C
InChIKey: WFBITSLIPMONLQ-IRXDYDNUSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Inhibition of Mycobacterium tuberculosis recombinant PNP incubated for 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.62, ALogP 3.79, HBA 9, HBD 4, PSA 164.5, QED 0.17
Compound (SMILES): C/C=C/[C@@H]1O[C@H]([C@@H](N)/C=C/C=C(\C)C[C@@H](C)/C=C(C)\C=C\[C@H](O)C[C@H](N)CC(=O)OC)C[C@H](O)[C@@H]1C
InChIKey: PLLUXUKFSITXBR-MMMSEVKXSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of CRM1 nuclear export in human HeLa cells assessed as CRM1 depletion measured after 6 hrs
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 504.71, ALogP 3.72, HBA 7, HBD 4, PSA 128.03, QED 0.17
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccncn2)c(=O)c2cc(I)nn12
InChIKey: BKDDEPVEWCWNRR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in TNF alpha level preincubated for 30 mins followed by LPS addition measured after 6 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.22, ALogP 1.05, HBA 8, HBD 1, PSA 107.07, QED 0.61
Compound (SMILES): Fc1ccc(CN2CCc3cc(NC(=S)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)cc1
InChIKey: FXTUNYVCHQNTGX-CUDMKSOSSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected Sf9 insect cells assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate preincubated for 1 min followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 287.8 nM (pChEMBL 6.539999961853027)
Descriptors: MW 449.64, ALogP 5.89, HBA 2, HBD 2, PSA 27.3, QED 0.56
Compound (SMILES): CC(C)(C)C(=O)OC12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2
InChIKey: KQGHLDMPONJRNE-GXHLCREISA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.62, ALogP 4.39, HBA 7, HBD 2, PSA 92.68, QED 0.5
Compound (SMILES): Cn1cc(-c2cn3ncnc3c(-c3ccn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1
InChIKey: NNSLCBDQDWRXOB-OYOVHJISSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using ULight - JAK (Tyr1023) substrate incubated for 60 mins in presence of ATP by envision plate reader based analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.42, ALogP 2.54, HBA 9, HBD 0, PSA 113.41, QED 0.53
Compound (SMILES): O[C@]12C[C@H]3C[C@H](C[C@H](C1)[C@@H]3Nc1c(-c3cn[nH]c3)cnc3[nH]ccc13)C2
InChIKey: GRNVQRLQIUHOOP-HMFBMNDHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 3.783 nM (pChEMBL 8.420000076293945)
Descriptors: MW 349.44, ALogP 3.3, HBA 4, HBD 4, PSA 89.62, QED 0.58
Compound (SMILES): O=C(O)C1(c2cccc(-c3ccc(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)cc3)c2)CC1
InChIKey: LARYGRUNDDABMA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) expressed in human HepG2 cells co-transfected with human RXR assessed as luciferase activity incubated for 24 hrs by cell-based luciferase assay
Measurement: EC50 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 535.52, ALogP 7.48, HBA 5, HBD 1, PSA 81.79, QED 0.24
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CC[C@H]3CC[C@H](NC(=O)NC)CC3)CC2)c1
InChIKey: IXCPWQZWEFUJGL-WGSAOQKQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 437.03, ALogP 3.91, HBA 4, HBD 2, PSA 56.84, QED 0.68
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@H]2NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: QIUVOSJLYMTVAE-PFEAFMADSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to alpha4beta1 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in fibronectin coated wells by fluorescence based assay
Measurement: IC50 = 1567 nM (pChEMBL 5.800000190734863)
Descriptors: MW 693.8, ALogP 1.82, HBA 7, HBD 8, PSA 223.93, QED 0.2
Compound (SMILES): CC[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1
InChIKey: IKMKYPAYORLQBU-QMMMGPOBSA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Inhibition of HspA2 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.39, ALogP 2.35, HBA 5, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc4c(c3)CN(C3CCN(C)CC3)C4=O)nc2N1C1CCCC1
InChIKey: DWDZLNLDCMCRMS-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 181.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 503.65, ALogP 3.77, HBA 7, HBD 1, PSA 84.91, QED 0.66
Compound (SMILES): CCNc1nc(N)nc2cc(-c3cc[nH]n3)ccc12
InChIKey: JKBKYEKTRHLUQD-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-1beta release incubated for 24 hrs
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 254.3, ALogP 2.03, HBA 5, HBD 3, PSA 92.51, QED 0.66
Compound (SMILES): CN(CCOCCn1c2ccccc2c2ccccc21)C(CCO)C(=O)NCc1ccccc1Cl
InChIKey: KLLRNTLWDWNCCD-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 494.04, ALogP 4.46, HBA 5, HBD 2, PSA 66.73, QED 0.29
Compound (SMILES): Nc1nc(NC2=NC(c3ccccc3)=CC(c3ccccc3[N+](=O)[O-])O2)nc(N2CCOCC2)n1
InChIKey: CXFHDEBKXPLYTG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal GST-tagged human recombinant DPP-9 short form (1 to 863 residues) expressed in Sf9 cells using Ala-Pro-AMC dipeptide as substrate by fluorescence based assay
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 474.48, ALogP 2.78, HBA 11, HBD 2, PSA 153.92, QED 0.42
Compound (SMILES): COc1ccc(CC2CCN(C[C@](C)(O)[C@@H]3CC[C@@H](C)C[C@H]3O)CC2)cc1
InChIKey: SPMRZWPGKIGKPS-LUGPXAIHSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Displacement of [3H]ifenprodil from GluN2B in mouse LTK cells assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 375.55, ALogP 3.5, HBA 4, HBD 2, PSA 52.93, QED 0.8
Compound (SMILES): COC(=O)/C(C#N)=C/c1cn(CC(=O)Nc2ccc(OC)cc2)c2ccccc12
InChIKey: RAJPEVIHJCKTGX-RVDMUPIBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780 ADR cells incubated for 180 mins by daunorubicin based fluorescence flow cytometric analysis
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 389.41, ALogP 3.37, HBA 6, HBD 1, PSA 93.35, QED 0.4
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2scnc2c1
InChIKey: CWWGZUUBJBDHOB-ZROIWOOFSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.42, ALogP 3.05, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Cl)c(F)c4F)nn3)[C@H]2O)n(-c2ccc3ncsc3c2)n1
InChIKey: XTZWFEUNEDHQRJ-HWLDZIHSSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Inhibition of human Galectin-1
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 575.99, ALogP 2.77, HBA 12, HBD 3, PSA 144.23, QED 0.27
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: PJBKMCXFNHIRNX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using ARO as substrate
Measurement: IC50 = 127.4 nM (pChEMBL 6.889999866485596)
Descriptors: MW 513.62, ALogP 4.88, HBA 6, HBD 1, PSA 84.66, QED 0.38
Compound (SMILES): COCCC(=O)N1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: QHLKQPDXOAFUSN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamma release from G alpha oA using coelenterazine h as substrate pretreated with substrate followed by compound addition measured after 10 mins by BRET analysis
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 428.4, ALogP 3.78, HBA 4, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1n[nH]cc1Nc1cc(OC2CCCC2)ncn1
InChIKey: YXJHRAJQRBFYSF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6 pretreated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins in presence of 10 uM ATP by radiometric Hot-SpotSM Kinase assay
Measurement: IC50 = 158.01 nM (pChEMBL 6.800000190734863)
Descriptors: MW 448.53, ALogP 2.93, HBA 8, HBD 4, PSA 120.09, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2nc(-c3ccccc3)n(-c3ccc(F)cc3)n2)cc1
InChIKey: QVKUNAKTFMAUJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 480.53, ALogP 3.09, HBA 6, HBD 3, PSA 132, QED 0.37
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2ccccn2)nc1NCc1ccc(F)cc1
InChIKey: YXPRTMWKIGRBPY-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 353.4, ALogP 3.78, HBA 6, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): Cc1nc2ccc(/C=C3\N=C(NC4CCCCCC4)NC3=O)cc2s1
InChIKey: CVDZJUNTQGTGHF-YBEGLDIGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 354.48, ALogP 3.74, HBA 5, HBD 2, PSA 66.38, QED 0.64
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(N2CCC(C#N)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIKey: VFXUCFYREUJPRG-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant in forskolin-stimulated human bronchial epithelial cells derived from primary CF assessed as increase in membrane expression in presence of GLPG2222 by measuring change in Ieq preincubated for 24 hrs followed by measured for 20 mins for every 2 mins by transepithelial clamp circuit (TECC) assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 478.58, ALogP 3.12, HBA 8, HBD 1, PSA 120.98, QED 0.6
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(C4=CCCC4)n3n2)CC1
InChIKey: NNSKUVPOKIFDOO-AQYVVDRMSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 521.69, ALogP 4.51, HBA 8, HBD 3, PSA 117.65, QED 0.42
Compound (SMILES): CC(C)(C)c1cccc(CNCC(O)CNC(=O)CC(c2ccccc2)c2ccccc2)c1
InChIKey: FHYXNOQJXBMOOA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]-GABA uptake incubated for 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.62, ALogP 4.77, HBA 3, HBD 3, PSA 61.36, QED 0.42
Compound (SMILES): COc1cc(N2CCC(N3CC(CO)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIKey: LXIBMBSGTUYHJW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using TK as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 589.7 nM (pChEMBL 6.230000019073486)
Descriptors: MW 681.58, ALogP 5.13, HBA 11, HBD 3, PSA 128.63, QED 0.2
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)CN5CCC5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: HPCFPBNBJAZIOH-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at TLR9 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 516.69, ALogP 3.26, HBA 8, HBD 1, PSA 84.11, QED 0.54
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)CC(=O)N1CC(C)C
InChIKey: AORYTIFNYYOLKC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 411.93, ALogP 5.33, HBA 3, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)O
InChIKey: ATLFNGKZSBVKHI-XXMMZBMASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 857.04, ALogP 1.55, HBA 10, HBD 7, PSA 280.5, QED 0.08
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCON4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: HFGUPJNHEPCEHX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of human BCR-ABL1 M351T mutant by radiometric assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 532.43, ALogP 4.73, HBA 9, HBD 1, PSA 92.11, QED 0.39
Compound (SMILES): CC(C)(C)[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@H](C(=O)C(=O)NC1CC1)C1CCCCC1
InChIKey: XMTPWAPSQQBCQF-RVMYELPBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 650.91, ALogP 4.66, HBA 5, HBD 3, PSA 124.68, QED 0.3
Compound (SMILES): Cc1n[nH]c2ccc(O[C@H]3CCCc4cc(C#N)ccc43)cc12
InChIKey: QEWUVYRFGKBJCM-IBGZPJMESA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant phosphorylation at S1292 in human HEK293 cells incubated for 2 hrs
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 303.36, ALogP 4.2, HBA 3, HBD 1, PSA 61.7, QED 0.77
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC/C=C/C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: HBLAHKGXZISRHT-ZYDDLYJDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at DOR (unknown origin) transfected in CHO cells co-expressing Galphaq15 assessed as increase in calcium mobilization by Fluo-4AM dye based assay
Measurement: EC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1136.32
Compound (SMILES): C[C@](O)(Cn1c2ccccc2c2ccccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: BVFBXSIGGSRZRF-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F876L mutant (unknown origin) expressed in COS cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.42, ALogP 5.07, HBA 4, HBD 2, PSA 78.05, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)ccn2)cc1
InChIKey: BOPYJZYHIIFOOS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal 6His-tagged human recombinant HDAC2 (1 to 488 residues) expressed in Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 4.71 nM (pChEMBL 8.329999923706055)
Descriptors: MW 377.4, ALogP 2.81, HBA 5, HBD 3, PSA 100.55, QED 0.45
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(C3CCOCC3)c2)cc(C(F)(F)F)c1C#N
InChIKey: KUXLUIMRQROHFE-LBPRGKRZSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK in human HepG2 cells incubated for 3 hrs by Rapidfire MS analysis
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 391.4, ALogP 3.79, HBA 6, HBD 0, PSA 66.97, QED 0.8
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(ccn3C)c2)C(=O)N1
InChIKey: BHUDPCQAMNRYCM-FEEIMYBTSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 7484 nM (pChEMBL 5.130000114440918)
Descriptors: MW 354.45, ALogP 2.66, HBA 5, HBD 2, PSA 67.65, QED 0.78
Compound (SMILES): CC(C)c1ccc(CCn2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(O)c4)nc32)cc1
InChIKey: XTSIGWYRXHESPM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki >= 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.47, ALogP 2.96, HBA 6, HBD 3, PSA 126.89, QED 0.44
Compound (SMILES): CN1CCN(c2nc(N)nc(C(C)(C)[Se]c3ccc4ccccc4c3)n2)CC1
InChIKey: AZEGGJUBCUBYAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from 5-HT2A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 441.44
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: SGYOIXNBCYRZBZ-BBMPLOMVSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) incubated for 20 mins in presence of 33P-ATP
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 550.66, ALogP 4.57, HBA 8, HBD 1, PSA 102.24, QED 0.34
Compound (SMILES): CC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1
InChIKey: CFHDKPIYROJEMW-VDWVSCKXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B using Cbz-Phe-Arg-7-amino-4-methylcoumarin as substrate assessed as inhibition constant measured for 10 mins by fluorescence assay
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 483.61, ALogP 3.41, HBA 5, HBD 3, PSA 113.6, QED 0.42
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
InChIKey: VLFCECWGYZBYQB-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Displacement of 8-anilino-1-naphthalene-sulfonic acid from FABP1 (unknown origin) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 528.82, ALogP 8.05, HBA 4, HBD 1, PSA 72.56, QED 0.25
Compound (SMILES): O=C(O)c1ccc2c(-c3ccccc3)ccc(NS(=O)(=O)c3ccccn3)c2n1
InChIKey: FRWUOEOTYLNWQY-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to C-terminal 6His-tagged full length truncated NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 assessed as dissociation constant by isothermal titration calorimetric analysis
Measurement: Kd = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 405.44, ALogP 3.8, HBA 5, HBD 2, PSA 109.25, QED 0.52
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc4ncnn4c3)c2)cc1
InChIKey: QJWQAZTYFYCFQU-RMKNXTFCSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 412.45, ALogP 3.73, HBA 5, HBD 2, PSA 96.59, QED 0.47
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1Cl)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: AZOPOKOWNRFERQ-UHFFFAOYSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human Gal-1 expressed in Escherichia coli BL21 (DE3) by competitive fluorescence polarization assay
Measurement: Kd = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 530.22, ALogP 6.69, HBA 4, HBD 2, PSA 88.26, QED 0.3
Compound (SMILES): OCCc1cn(-c2ccc3c(c2)B(O)OC3)nn1
InChIKey: YCPYKMUPRIKDKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase IV assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 497.3 nM (pChEMBL 6.300000190734863)
Descriptors: MW 245.05
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(F)c3ccccc23)c1
InChIKey: OOUYKXSRBFNCBF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as beta-arrestin recruitment treated for 90 mins by luminescence based microplate reader analysis
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 283.3, ALogP 3.23, HBA 2, HBD 0, PSA 36.17, QED 0.54
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2[nH]c(-c3ccc(O)cc3)cc12
InChIKey: DTKVEGSQVRWLEQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (530 to 910 residues) (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 330.39, ALogP 3.97, HBA 4, HBD 2, PSA 65.04, QED 0.59
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)c1ccc2c(ccn2Cc2ccc(C(=O)NO)c(F)c2)c1
InChIKey: XBNPUOXMQUEWOS-DMHOEKEMSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full-length human HDAC3 using FAM-RHKK(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 475.56, ALogP 4.89, HBA 4, HBD 3, PSA 83.36, QED 0.35
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCOCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: PXOAPOFERXXQCH-KSVNGYGVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 443.46, ALogP -0.67, HBA 11, HBD 4, PSA 162.57, QED 0.41
Compound (SMILES): COc1cc(C(=O)c2ccn(-c3ccc(S(N)(=O)=O)cc3)c2)cc(OC)c1OC
InChIKey: CZZVNDSYRYZFJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 416.46, ALogP 2.38, HBA 7, HBD 1, PSA 109.85, QED 0.59
Compound (SMILES): O=C1NC(NCC(O)C2CCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: AOGIFFVMTGMFBP-NVNXTCNLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 370.48, ALogP 2.65, HBA 6, HBD 3, PSA 86.61, QED 0.72
Compound (SMILES): CC1(C)CCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CO1
InChIKey: DJHMDVUOYUYLOJ-AUWJEWJLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC1=O
InChIKey: ZSCNQCDRMWDXLB-CRFLNCJASA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 3422.93
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N2)NC1=O
InChIKey: ICCAEUZPYASGSV-HKZOMLJHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat alpha3/beta2 nAChR expressed in Stage V-VI Xenopus laevis Oocytes assessed as inhibition of acetylcholine-induced current in presence of acetylcholine by electrophysiological recording
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1487.69
Compound (SMILES): O=C(NS(=O)(=O)c1sc(Cl)cc1Cc1ccccc1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: DSTGSRGXHNQVSI-UHFFFAOYSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human Gal-1 expressed in Escherichia coli BL21 (DE3) by competitive fluorescence polarization assay
Measurement: Kd = 96100 nM (pChEMBL 4.019999980926514)
Descriptors: MW 591.93, ALogP 7.69, HBA 5, HBD 2, PSA 88.26, QED 0.2
Compound (SMILES): CCCCC#Cc1nc(NC)c2nc(-c3ccco3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: AOQZOGKNUADFRH-CBLJQSSYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of I-AB-MEC from human A3AR expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by gamma counter analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 397.44, ALogP 1.92, HBA 9, HBD 3, PSA 118.46, QED 0.44
Compound (SMILES): C=CC(=O)N1CCC(Oc2n[nH]c3ncc(-c4cn(-c5c(F)ccc(NS(=O)(=O)c6cccc(-c7ccccc7)c6)c5F)nn4)cc23)C1
InChIKey: BTVPMDAMCUGYJV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of partial length human ZAK by KINOMEscan assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 668.69, ALogP 5.12, HBA 9, HBD 2, PSA 147.99, QED 0.2
Compound (SMILES): Cl.NC(Cc1ccc(=O)n(O)c1)C(=O)O
InChIKey: JBRVHKSSAOHJOY-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in mouse B16-F10 cells assessed as inhibition of melanin production measured after 72 hrs
Measurement: IC50 = 10030 nM (pChEMBL 5)
Descriptors: MW 198.18, ALogP -0.96, HBA 5, HBD 3, PSA 105.55, QED 0.54
Compound (SMILES): C=CCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: SWGVTBPHHVUUGH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 395.89, ALogP 4.86, HBA 3, HBD 0, PSA 46.61, QED 0.52
Compound (SMILES): COc1ccc2sc3c(N)ccc(NCC[C@@H]4CCCN5CCCC[C@H]45)c3c(=O)c2c1
InChIKey: CFBPNQLXDNLVNE-HRAATJIYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 437.61, ALogP 5.07, HBA 6, HBD 2, PSA 67.59, QED 0.43
Compound (SMILES): Cc1nnsc1C(=O)Nc1nc2c(s1)Cc1ccccc1-2
InChIKey: DXPKAQYNJDJHRO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2AR expressed in Flp-In-CHO cells assessed as NECA-mediated cAMP accumulation incubated for 30 to 60 mins followed by NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.38 +/- 0.03 No_unit)
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 314.4, ALogP 3.13, HBA 6, HBD 1, PSA 67.77, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)N[C@@H]2CCN(c3ccccn3)C2)c1
InChIKey: GOWQSNLJQVTEQN-CYBMUJFWSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2476 nM (pChEMBL 5.610000133514404)
Descriptors: MW 361.43, ALogP 1.13, HBA 5, HBD 3, PSA 117.42, QED 0.75
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cccc(F)c4)cs3)cc2)c1
InChIKey: VUAMLKVINZWIJR-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Competitive inhibition of PHGDH (unknown origin) assessed as inhibition constant using 3-PG as substrate preincubated for 30 mins followed by substrate addition and measured after 5 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 495.56, ALogP 5.2, HBA 6, HBD 2, PSA 105.23, QED 0.34
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4cccnc4)cc23)c1
InChIKey: IQKPWLCHWJCSLF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 329.41, ALogP 3.96, HBA 4, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)c5)cc24)CCCCCC3)C1
InChIKey: CZOPGAJLLJTGOM-BOXHHOBZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 = 17216 nM (pChEMBL 4.760000228881836)
Descriptors: MW 455.61, ALogP 4.84, HBA 5, HBD 2, PSA 84.14, QED 0.59
Compound (SMILES): C[C@@H]1CC[C@@H]([C@@](C)(O)CNCCCCc2ccccc2)[C@H](O)C1
InChIKey: UGJMLKYDYHMDDP-AFYVEPGGSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Displacement of [3H]ifenprodil from GluN2B in mouse LTK cells assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 319.49, ALogP 3.15, HBA 3, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIKey: QZHAFOIXACHKEM-OAHLLOKOSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 (21 to 467 residues) expressed in NS0 cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 421.5, ALogP 3.16, HBA 7, HBD 2, PSA 122.39, QED 0.6
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)CN
InChIKey: OQKLRGDRJSNFLO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human DOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.19, ALogP 0.46, HBA 5, HBD 2, PSA 90.65, QED 0.54
Compound (SMILES): N#Cc1ccc2c(=O)n(CCc3ccccc3)c(=O)n(Cc3ccc(C(=O)NO)cc3)c2c1
InChIKey: DHWJPMDGGNEXEP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were determined. HDAC 1 to 11 can be assayed by using acetylated AMC-labeled peptide substrate. The Substrate 1, a fluorogenic peptide from p53 residues 379-382 (RHKKAc) is used for all MAC 1 to 11 but HDAC8, which has a substrate II (RHKAcKAc), a fluorogenic diacyl peptide based on residues 179-382 of p53. Compounds were tested in 10-dose 1050 mode in duplicate with 3-fold serial dilution starting at 10 uM.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 440.46, ALogP 2.44, HBA 7, HBD 2, PSA 117.12, QED 0.35
Compound (SMILES): O=C(NS(=O)(=O)c1ccc2oc(=O)ccc2c1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: HSNYJVWJXYJXIF-UHFFFAOYSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human Gal-1 expressed in Escherichia coli BL21 (DE3) by competitive fluorescence polarization assay
Measurement: Kd = 86900 nM (pChEMBL 4.059999942779541)
Descriptors: MW 529.36, ALogP 5.49, HBA 6, HBD 2, PSA 118.47, QED 0.29