lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CC(=O)N(C[C@@H](NC(=O)Nc2nc(Cl)c(Cc3ccccc3)n(CC(=O)Nc3cc(F)ccc3C(=O)NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2=O)C(C)(C)C)C(=O)C1
InChIKey: RPZUMNMATJQMKI-SSEXGKCCSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype-1a full length NS3 protease R155K mutant preincubated for 10 mins followed by Ac-DED(Edans)EEAbuj-[COO]ASK(Dabcyl)-NH2 addition in presence of co-factor 2K-NS4A by fluorescence assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 904.34, ALogP 6.11, HBA 10, HBD 4, PSA 205.74, QED 0.1
Compound (SMILES): COc1ccc(CN(CC(=O)NO)Cc2cccc(C(=O)O)c2)cc1
InChIKey: QYMANNSFVZXJQA-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 344.37, ALogP 1.9, HBA 5, HBD 3, PSA 99.1, QED 0.5
Compound (SMILES): Cn1c(=O)n(CCN2CCN(c3ccc(F)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIKey: VRROWBWSLINEDE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2A receptor expressed in HEK293 cell membranes assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 mins followed by CGS-21680 addition measured after 30 mins by HTRF assay
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 495.49, ALogP 1.72, HBA 11, HBD 1, PSA 115.65, QED 0.39
Compound (SMILES): CCN(CC)[C@@H](C)CNC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIKey: QUFBFSMDTSFORH-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 434.57, ALogP 3.98, HBA 7, HBD 1, PSA 75.42, QED 0.45
Compound (SMILES): CCC1CN(Cc2ccccc2)c2cc(-c3ccncc3OC)ccc2N1C(C)=O
InChIKey: YVTNNRBIKCBIET-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 401.51, ALogP 4.91, HBA 4, HBD 0, PSA 45.67, QED 0.61
Compound (SMILES): COc1cc2ccc3cc2cc1OCCCN(C)CCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1
InChIKey: GIQMNUOUWOYJCI-PPQXFSAKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1a H77 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 797.97, ALogP 3.04, HBA 11, HBD 3, PSA 181.91, QED 0.36
Compound (SMILES): CCc1ccccc1COc1cccc2onc(Nc3cccnc3)c12
InChIKey: MCLQWVHXUKWDAG-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of human SMS1 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 345.4, ALogP 5.11, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): COc1ccc(C(C(=O)N(C)c2ccc(C(C)(C)C)cc2)N(C)C(=O)c2ccc(=O)[nH]c2)cc1
InChIKey: YNDNEBUBSIAXAF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-cholesterol from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.56, ALogP 4.16, HBA 4, HBD 1, PSA 82.71, QED 0.6
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: SWKKDZAXQGRBLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5-HT2A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 310.4, ALogP 1.63, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1
InChIKey: LSYANGLAZUZYFX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 425.41, ALogP 3.97, HBA 5, HBD 1, PSA 83.6, QED 0.65
Compound (SMILES): O=c1c2cn[nH]c2nc(SCc2cccc(F)c2)n1-c1ccccc1
InChIKey: FNFRMMHSANDSEF-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human recombinant ALDH1A2 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 352.39, ALogP 3.54, HBA 5, HBD 1, PSA 63.57, QED 0.45
Compound (SMILES): Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc(-c2cccc(N3CCc4cc(C5CC5)cc(F)c4C3=O)c2CO)n1
InChIKey: YFAWRQMBLMUWKC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated unactivated human recombinant BTK using FITC-labeled Srctide peptide substrate by by mobility shift assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 581.65, ALogP 4.41, HBA 9, HBD 3, PSA 129.73, QED 0.29
Compound (SMILES): Cc1nnc2sc(C(=O)N3CC(O)(c4ccccc4)C3)c(N)c2c1C
InChIKey: JPODRQWISNXRKI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 354.44, ALogP 2.23, HBA 6, HBD 2, PSA 92.34, QED 0.74
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2F)CC1)c1ccccn1
InChIKey: SJOYCYUHVOUVQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5-HT2A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.39, ALogP 1.77, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): COc1ccc2cc([C@]3(OC)C[C@@H](C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C4CC4)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)ccc2c1
InChIKey: IORZOWRFTNIBPS-ZQYMQFNFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1a H77 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 740.92, ALogP 4.12, HBA 9, HBD 3, PSA 169.44, QED 0.31
Compound (SMILES): O=C(O)c1noc(-c2ccccc2)c1-c1cccc(-c2cc(Cl)c(O)c(Cl)c2)c1
InChIKey: HSUAKBVODMNSFP-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis H37Rv His-tagged ptpB R136A mutant expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.26, ALogP 6.39, HBA 4, HBD 2, PSA 83.56, QED 0.4
Compound (SMILES): CNS(=O)(=O)C1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4c(OC)cccc43)n2)C1
InChIKey: SATZBRMJAAOEHQ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 524.55, ALogP 1.12, HBA 11, HBD 1, PSA 127.6, QED 0.48
Compound (SMILES): COc1ccc(C(=O)c2ccc3c(ccn3S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)c2)cc1OC
InChIKey: YELNTYNYRTVDMR-IZZDOVSWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKKAc peptide as substrate
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 506.54, ALogP 3.65, HBA 8, HBD 2, PSA 123.93, QED 0.16
Compound (SMILES): COc1cc(N2CCN(CCOCCOCCNC(=O)CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: WXNUIPVZMJMPNM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Induction of ALK degradation in human KARPAS299 cells after 16 hrs by immunoblot method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 961.5, ALogP 3.59, HBA 17, HBD 5, PSA 242.83, QED 0.06
Compound (SMILES): COc1cc2c(NC3CCN(C)C(=O)C3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: FDUSNRNFGPEONK-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 492.62, ALogP 4.71, HBA 7, HBD 1, PSA 80.07, QED 0.43
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: YIRODGTVJUCSQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 38290 nM (pChEMBL 4.420000076293945)
Descriptors: MW 394.92, ALogP 3.16, HBA 4, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(C)=O)c1
InChIKey: RYABNVMEDVLJEH-BOVVMFHJSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Boc-LRR-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 1958.46
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2csc3ccc(F)cc23)CC1
InChIKey: GZKOLGKHWMYYBA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from rat cerebral cortex SERT
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.52, ALogP 4.29, HBA 5, HBD 1, PSA 35.94, QED 0.67
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: YFVYBUDUJCAOHJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 94.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 623.2, ALogP 7.54, HBA 6, HBD 2, PSA 85.25, QED 0.14
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3sc(F)c(-c4ccc(OCCOC)cc4C)c3c2)cc1
InChIKey: OUXKOIXLBFEVLV-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 556.66, ALogP 6.48, HBA 7, HBD 1, PSA 82.15, QED 0.15
Compound (SMILES): CC(CN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)ccc12)C(=O)O.Cl
InChIKey: HSIUJVNJAIBHSM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 450.36, ALogP 5.02, HBA 4, HBD 1, PSA 59, QED 0.67
Compound (SMILES): O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1
InChIKey: CYOVYGWNDHLPBF-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 in human SKHEP1 cells using LPC as substrate preincubated for 15 mins followed by substrate addition measured after 3 hrs by LC-MS/MS analysis
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 501.3, ALogP 4.66, HBA 4, HBD 3, PSA 116.17, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2COc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QAJZXWPTHMEYCS-CRPXVDIASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as increase in calcium flux after 60 to 120 mins by fluo-4 dye based FLIPR assay
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 885.08, ALogP 0.4, HBA 12, HBD 8, PSA 281.45, QED 0.13
Compound (SMILES): O=C1/C(=C/c2ccc(OCCCN3CCCCC3)cc2)Cc2ccc(OCc3ccc(Br)cc3)cc21
InChIKey: LZUBTFVEEDSMJZ-LGUFXXKBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected insect cell membranes using kynuramine as substrate after 15 to 20 mins by discontinuous fluorimetric method
Measurement: IC50 = 5514 nM (pChEMBL 5.260000228881836)
Descriptors: MW 546.51, ALogP 7.11, HBA 4, HBD 0, PSA 38.77, QED 0.21
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=[Se])Nc2ccc(F)cc2)c1
InChIKey: HUUXUXXAJDJHRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 435.3 nM (pChEMBL 6.360000133514404)
Descriptors: MW 372.28
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)nc3)cc3nc(Nc4c(Cl)cccc4Cl)[nH]c23)O1
InChIKey: ZRZNBSWACGLKKL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta induced PGE2 production pretreated for 30 mins followed by IL-1beta addition measured after 16 to 20 hrs by HTRF method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 536.34, ALogP 6.99, HBA 5, HBD 3, PSA 91.93, QED 0.26
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(CC4CC(C(=O)NO)C4)ccc3OCC)nc12
InChIKey: GTSZATFSVLYIRU-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of N-terminal GST-tagged full-length human PDE9A2 expressed in baculovirus infected Sf9 insect cells using cGMP as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.52, ALogP 2.75, HBA 7, HBD 3, PSA 122.13, QED 0.37
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C(=O)O)cc5)cnc4cn3)cc2)CC1
InChIKey: PZNMULIOTSQSJK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of GST-tagged MNK1 (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 441.49, ALogP 3.15, HBA 6, HBD 1, PSA 91.04, QED 0.52
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: MLGDEBKBOJCREB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 408.48, ALogP 3.31, HBA 4, HBD 2, PSA 106.33, QED 0.61
Compound (SMILES): C[C@H]1CN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CCN1S(C)(=O)=O
InChIKey: UMLAYJWEEJPHPP-INIZCTEOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 473.57, ALogP 2.61, HBA 6, HBD 0, PSA 97.61, QED 0.68
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)Oc3ccc(I)cc3)cc12)C(=O)O
InChIKey: MNJDNDDQYDSDCH-QFIPXVFZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate after 30 mins by fluorescence spectrometry
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 608.41, ALogP 5.19, HBA 6, HBD 3, PSA 134.94, QED 0.25
Compound (SMILES): C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(NCCN(C)C)nc3)cc12)C1CCOCC1
InChIKey: KICFVUSPTNQZHL-INIZCTEOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells measured after 1 hr by Hoechst 33258 staining based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.59, ALogP 2.99, HBA 8, HBD 3, PSA 118.29, QED 0.44
Compound (SMILES): Nc1ncnc2c1cnn2C1CCN(C(=O)c2ccc(S(=O)(=O)F)cc2)CC1
InChIKey: AKZZVXRTBVBUTI-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inactivation of Bacillus anthracis edema factor in mouse RAW264.7 cells assessed as reduction in cAMP production using cells exposed to edema factor for 30 mins before compound addition for 45 mins by immunoassay
Measurement: EC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 404.43, ALogP 1.54, HBA 8, HBD 1, PSA 124.07, QED 0.66
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3n2)CC1
InChIKey: LFNUJWZBIXHQJT-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human full-length p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate by HTRF assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 474.55, ALogP -0.92, HBA 12, HBD 1, PSA 147.97, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCn1cc(CCCCN2CCC(c3ccc(-c4cc(C(=O)O)cc5cc(-c6ccc(C(F)(F)F)cc6)ccc45)cc3)CC2)nn1
InChIKey: JQWQITMAQMBUDN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]Rauwolscine from human adrenergic alpha2A receptor expressed in MDCK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 797.96, ALogP 10.77, HBA 7, HBD 2, PSA 109.58, QED 0.1
Compound (SMILES): Cc1cc(F)ccc1N1CCN(C(=O)N[C@@H](C(=O)Nc2cc(CN(C)C)ccc2OC(F)(F)F)[C@@H](C)c2c[nH]c3ccccc23)CC1=O
InChIKey: HUSUOHXIMXAZBI-JCOAXYOVSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR5 expressed in CHO dhfr cell membranes after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 668.69, ALogP 5.74, HBA 5, HBD 3, PSA 110.01, QED 0.2
Compound (SMILES): Cc1ccccc1OS(=O)(=O)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: BQNNXWMZPNQJRO-VOTSOKGWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 374.55 nM (pChEMBL 6.429999828338623)
Descriptors: MW 568.65, ALogP 6.14, HBA 7, HBD 3, PSA 113.29, QED 0.18
Compound (SMILES): CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)n4ccccc34)c2)C1=O
InChIKey: LVZZXYFHYKVXDF-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in HEK293 cells harboring NFkB-Luc assessed as reduction in NFkB signal after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 374.4, ALogP 1.04, HBA 5, HBD 2, PSA 100.93, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(C)(C)C)nn1C)C(=O)N(C)N(C)C#N
InChIKey: BTSJGBRRCQOXFA-ZDUSSCGKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 362.48, ALogP 1.65, HBA 6, HBD 1, PSA 94.26, QED 0.47
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc(C(C)(C)C)c(Cl)c2)N(C)C(=O)c2ccc(=O)[nH]c2)cc1
InChIKey: WRHOROHKVPGYIS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 481.98, ALogP 4.79, HBA 4, HBD 2, PSA 91.5, QED 0.53
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc21
InChIKey: ADKOPWFCGKLXMN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells by receptor transactivation assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 472.38, ALogP 3.78, HBA 4, HBD 1, PSA 60.85, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3cnn(C)c3)nc2N(C)C1=O
InChIKey: KNRXPUFRSHTQJW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of GCK (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 536.52, ALogP 5.11, HBA 7, HBD 2, PSA 108.28, QED 0.37
Compound (SMILES): O=C1CCN(c2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncn(-c4cccc(F)c4)c3n2)CC1
InChIKey: ITEPIFFLOYYCGG-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 492.47, ALogP 3.89, HBA 8, HBD 2, PSA 104.62, QED 0.38
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)NCCNC)C2)c1
InChIKey: JYDZXHPYSHSZFS-WIZGVZBGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using angiotensinogen as substrate measured for 90 mins by [125I]-angiotensin based radioimmunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 528.67, ALogP 4.02, HBA 5, HBD 4, PSA 102.93, QED 0.33
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccc(CN2CCOCC2)c1
InChIKey: MYWULUKAXYAFSH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by high throughput assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 380.37, ALogP 3.67, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): Cl.Cl.FCCOc1cccc(CCN2CCN(CCc3ccccc3)CC2)c1
InChIKey: NNDTWEPRJFHDJP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter in rat striatal synaptosomes preincubated for 5 mins followed by radioligand addition measured after 10 mins by scintillation spectrometry
Measurement: Ki = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 356.49, ALogP 3.44, HBA 3, HBD 0, PSA 15.71, QED 0.68
Compound (SMILES): O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(Cc2ccc(Br)cc2)CC1
InChIKey: MKPRNBUMJPGQCS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in human USOS-beta-arrestin-hMOR-PathHunter cells incubated for 90 mins by beta-arrestin-2 enzyme fragment complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.18, ALogP 5.24, HBA 3, HBD 1, PSA 41.03, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(C(=O)/C(C#N)=N/Nc2cc(Cl)cc(C(F)(F)F)c2)cc1
InChIKey: WXBRCDRBPHNBQB-WPWMEQJKSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant full length EPAC1 (unknown origin) assessed as inhibition of cAMP-mediated Rap1b-BODIPY GDP nucleotide exchange activity
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 407.82, ALogP 5.83, HBA 4, HBD 1, PSA 65.25, QED 0.39
Compound (SMILES): C=CCOc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC)cc1
InChIKey: LSVZGAYQFHPHMZ-GMYWNYLOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cells after 90 mins by scintillation counting analysis
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 1633.03
Compound (SMILES): COc1cccc(CNc2ccnc3[nH]c4ccc([N+](=O)[O-])cc4c23)c1
InChIKey: KDZRBSFVKQWODV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human GST-tagged IGF1R expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 348.36, ALogP 4.25, HBA 5, HBD 2, PSA 93.08, QED 0.42
Compound (SMILES): COc1ccc(F)c(F)c1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)n1
InChIKey: XWXGKRQCUJICNZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 kinase domain using 5-TAMRA-RGSFNDTLDFD-NH2 substrate and ATP incubated for 90 mins by fluorescent polarization assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 490.52, ALogP 4.13, HBA 9, HBD 2, PSA 118.99, QED 0.4
Compound (SMILES): O=C([C@@H]1C[C@H](O)CN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: YKOBCNCGERXVSC-AVRDEDQJSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 446.38, ALogP 3.94, HBA 4, HBD 1, PSA 47.02, QED 0.77
Compound (SMILES): O=c1c2cn(CC3COC3)nc2nc(SCc2cccc(F)c2)n1-c1ccccc1
InChIKey: QSKYIEZFZIPLGJ-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human recombinant ALDH1A2 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 422.49, ALogP 3.66, HBA 7, HBD 0, PSA 61.94, QED 0.35
Compound (SMILES): Cn1cc2c3c(c[nH]c3c1=O)CN(c1ccc(F)cc1F)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: UNODBAFOZVBZBF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 bromodomain 1 to 2 (K57 to K550 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent probe by bromodomain TR-FRET binding assay
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 455.49, ALogP 4.01, HBA 5, HBD 1, PSA 75.17, QED 0.51
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NC3CN(c4cnc(C(F)(F)F)cn4)C3)ccc2n1
InChIKey: TYRBYKDNCWHQQL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 401.39, ALogP 3.28, HBA 5, HBD 1, PSA 71.01, QED 0.73
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCCCCCCCCCC4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc3)[nH]c2c1=O
InChIKey: QMGSMXCZSJOBTO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 729.68
Compound (SMILES): COc1cccc(CNc2ccnc3oc4ccc([N+](=O)[O-])cc4c23)c1
InChIKey: POGJXWKWBPLXOA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human GST-tagged IGF1R expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 349.35, ALogP 4.51, HBA 6, HBD 1, PSA 90.43, QED 0.42
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cc(NC(=O)c4cccc(C(C)(C)C)c4)ccc3C)ccc2n1
InChIKey: CSVXUAKTJJDCMS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human A375 cells assessed as reduction in ERK phosphorylation
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 440.55, ALogP 5.82, HBA 4, HBD 2, PSA 75.5, QED 0.42
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cc[n+](Cc4ccccc4)cc3)ccc12.[Br-]
InChIKey: AYYLQVYVVGKBGJ-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 4.24 nM (pChEMBL 8.369999885559082)
Descriptors: MW 358.42, ALogP 4.02, HBA 3, HBD 0, PSA 43.32, QED 0.4
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CC(C)CC(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIKey: MRAIKFCRUOWHBD-VXQRJTRRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled ligand from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 518.63
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)O[C@@H](CS(C)(=O)=O)CN3S(C)(=O)=O
InChIKey: PCQOPPOYJPHFQB-XJKSGUPXSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 524.59, ALogP 2.87, HBA 7, HBD 1, PSA 122.99, QED 0.54
Compound (SMILES): Cc1cc(F)cc2c(N3CCC4(CC3)OCCO4)c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc12
InChIKey: ANFVLVWBMBHAKW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 482.56, ALogP 2.72, HBA 6, HBD 0, PSA 75.21, QED 0.67
Compound (SMILES): CCn1c([C@H](CCCNC(=N)CF)NC(=O)c2cccc3c2C(=O)NC3)nc2c(OC)cccc21
InChIKey: DTZWXEWKAKLMMK-KRWDZBQOSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Binding affinity to human PAD2 expressed in HEK293T cells assessed as decrease in histone H3 citrulination incubated for 3 hrs in presence of ionomycin/CaCl2 by SDS-PAGE analysis
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 480.54, ALogP 3.1, HBA 6, HBD 4, PSA 121.13, QED 0.2
Compound (SMILES): COc1cccc(-c2nc(C)c(COc3cccc(C(=O)O)c3)o2)c1
InChIKey: KBDJKXRBZJTLTC-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at CMV-fused VDR (unknown origin) expressed in HEK293T cells assessed as reduction in 24-hydroxylase promoter mediated transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 339.35, ALogP 3.94, HBA 5, HBD 1, PSA 81.79, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(C(=O)c1ccc(O)cc1)CC2
InChIKey: NXILNCRJPYFDCH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 16320 nM (pChEMBL 4.789999961853027)
Descriptors: MW 367.45, ALogP 3.92, HBA 4, HBD 1, PSA 59, QED 0.89
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)C1c2ccccc2N(C(=O)c2ccccc2)C2CCCC21
InChIKey: OSRNONJISPOSIJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 expressed in HEK cells assessed as inhibition of DK-PGD2-mediated attenuation of forskolin-induced intracellular cAMP accumulation preincubated for 10 mins followed by forskolin stimulation measured after 10 to 60 mins by ELISA based chemiluminescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 432.52, ALogP 4.41, HBA 3, HBD 1, PSA 77.92, QED 0.73
Compound (SMILES): COC[C@H](C)Nc1nc(N[C@H]2CC[C@@H](NC(=O)NC3CC3)CC2)c2cc(-c3cccc(F)c3)ccc2n1
InChIKey: PDTXPBSHIMAMRU-BULFRSBZSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 30 mins by radioimmunoassay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 506.63, ALogP 5.07, HBA 6, HBD 4, PSA 100.2, QED 0.32
Compound (SMILES): CC(C)c1ccccc1OCCCN1CCC(NS(=O)(=O)c2cccc(F)c2)CC1
InChIKey: NIFGVAHDDCZATF-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 HEK293 or CHO-K1 cells after 1 hr by microbeta counting analysis
Measurement: Ki = 1792 nM (pChEMBL 5.75)
Descriptors: MW 434.58, ALogP 4.16, HBA 4, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cccc(CCC(=O)O)n1
InChIKey: UZXJMJDGLPYFNB-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 393.32, ALogP 3.04, HBA 5, HBD 2, PSA 107.44, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: SRGFSIFPQIEAHY-VPLANADCSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT receptor in Sprague-Dawley rat thoracic aortic ring assessed as induction of contraction
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1143.14
Compound (SMILES): COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C
InChIKey: JSXIWUDODLMCGG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using P-NPP as substrate after 10 mins by Dixon plot analysis
Measurement: Ki = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 428.48, ALogP 4.28, HBA 7, HBD 4, PSA 120.36, QED 0.34
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: HNRWDZSSLWFYRN-DUYHBEBVSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 565.77, ALogP 5.69, HBA 9, HBD 3, PSA 100.16, QED 0.25
Compound (SMILES): COC(c1cncnc1)c1cc(C(=O)Nc2ccc(F)cn2)c2ncccc2c1
InChIKey: WUZGFXKMODQFLF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 389.39, ALogP 3.55, HBA 6, HBD 1, PSA 89.89, QED 0.56
Compound (SMILES): N#Cc1ccccc1N1CCN(CCNC(=O)c2ccccn2)CC1
InChIKey: XWQDRJQPJZXOFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5-HT2A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 335.41, ALogP 1.51, HBA 5, HBD 1, PSA 72.26, QED 0.9
Compound (SMILES): C[C@H](CO)Nc1nc(N[C@H]2CC[C@H](NC(=O)[C@H]3C[C@H](O)C3)CC2)c2cc(-c3ccccc3)ccc2n1
InChIKey: XKGVIGQUWRKHLV-BGJWJPPZSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 30 mins by radioimmunoassay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 489.62, ALogP 3.7, HBA 7, HBD 5, PSA 119.4, QED 0.33
Compound (SMILES): CC[C@@](C)(NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: PGZDJKWFBFEZJW-GWVMQBBPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount based method
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1852.27
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCCC2)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ZRCSDDHAGXRMLM-XKWAVOGESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 930.08, ALogP 0.86, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): Cl.Nc1ccc(OCc2ccc(F)cc2)cc1
InChIKey: ZUORUIXOPUINDV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 = 3324 nM (pChEMBL 5.480000019073486)
Descriptors: MW 217.24, ALogP 2.99, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): Fc1cccc(-c2n[nH]c3c2CCNCC3)c1
InChIKey: RDKPGCQYAQTIHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 231.27, ALogP 1.9, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc12)C1CCOCC1
InChIKey: VCKBRXFQRMSHFD-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells measured after 1 hr by Hoechst 33258 staining based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.6, ALogP 3.35, HBA 8, HBD 2, PSA 115.49, QED 0.43
Compound (SMILES): COc1ccc(-c2nn(C3CCOCC3)c3c2CN(C(C)=O)CC3)c2cnccc12
InChIKey: XGLAIMCDIMBGPK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 406.49, ALogP 3.36, HBA 6, HBD 0, PSA 69.48, QED 0.67
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCc1nc(C)c(C)nc1C
InChIKey: PVIDBKAKJIVPQR-LSDHQDQOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 173.8 nM (pChEMBL 6.760000228881836)
Descriptors: MW 635.85, ALogP 8, HBA 7, HBD 2, PSA 98.26, QED 0.1
Compound (SMILES): CC(=O)Nc1ccc(NC(=S)Nc2ccc3[nH]ccc3c2)cc1
InChIKey: DGPYKJFIFWCBIR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human membrane bound MAO-A expressed in insect cell membranes assessed as reduction in conversion of kynuramine to 4-hydroxyquinoline by spectrophotometric assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 324.41, ALogP 3.94, HBA 2, HBD 4, PSA 68.95, QED 0.55
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1
InChIKey: LAOIFHGXIHOJNM-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by high throughput assay
Measurement: IC50 >= 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 433.39, ALogP 3.19, HBA 6, HBD 3, PSA 103.37, QED 0.57
Compound (SMILES): Cn1cc2c3c(c[nH]c(=O)c31)CN(CC1CC1)c1ccccc1-2
InChIKey: IYFBWGHWDOGHMR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 bromodomain 1 to 2 (K57 to K550 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent probe by bromodomain TR-FRET binding assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 305.38, ALogP 3.26, HBA 3, HBD 1, PSA 41.03, QED 0.79
Compound (SMILES): CCOC(=O)N1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)CC1
InChIKey: YYTRYFVBTGDGMR-BQFCYCMXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 468.55, ALogP 0.96, HBA 7, HBD 3, PSA 143.14, QED 0.41
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3OC(F)(F)F)ccc12
InChIKey: MKARTBPBZCMDON-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 485.89, ALogP 5.02, HBA 5, HBD 1, PSA 68.23, QED 0.59
Compound (SMILES): COCc1ccc(CNC(=O)c2sc(Br)c3c2CCC(C)(C)C3)cc1
InChIKey: LAYLVIDKHAQDFA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 422.39, ALogP 5.1, HBA 3, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): CCc1ccc([C@@H]2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccccn3)cn2)o1
InChIKey: RNHNQORGLGCJLQ-XMMPIXPASA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of N-terminal GST-tagged full length recombinant human PDE6C expressed in Baculovirus infected Sf9 insect cells using FAM-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 435.49, ALogP 4.65, HBA 6, HBD 1, PSA 87.91, QED 0.44
Compound (SMILES): CCOC(=O)c1ccc([C@H]2CCN(CCn3c(=O)[nH]c4ccccc4c3=O)C[C@H]2C(=O)OCC)cc1
InChIKey: XHCRFTMDFBOFDU-IFMALSPDSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H]DHTB from human VMAT2 expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 493.56, ALogP 2.54, HBA 8, HBD 1, PSA 110.7, QED 0.48
Compound (SMILES): COc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1
InChIKey: HOIVEVTUZZPZIY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2A receptor expressed in HEK293 cell membranes assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 mins followed by CGS-21680 addition measured after 30 mins by HTRF assay
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 507.53, ALogP 1.59, HBA 12, HBD 1, PSA 124.88, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: GZBKWLGZKVUVHB-DTQAZKPQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 138.9 nM (pChEMBL 6.860000133514404)
Descriptors: MW 415.54, ALogP 4.84, HBA 4, HBD 3, PSA 74.25, QED 0.36
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2cncc(-c3cccnc3)c2)c1
InChIKey: AOCNQRNPQJCMDX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) using PPi as substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 371.42, ALogP 2.96, HBA 6, HBD 1, PSA 90.41, QED 0.72