lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)C(C)C/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: NEXVHAZWSBPPKO-HDAROBIDSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 602.06, ALogP 4.68, HBA 9, HBD 4, PSA 168.81, QED 0.19
Compound (SMILES): Cc1ccccc1COc1ccc(N2CCC[C@H]2CC(=O)O)cc1C
InChIKey: MNQZDJDWNOKSDV-SFHVURJKSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 339.44, ALogP 4.33, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3ncnc4sccc34)CC1)CCCC2
InChIKey: OHSHVZPWRGUHCW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 410.55, ALogP 2.26, HBA 8, HBD 0, PSA 67.15, QED 0.66
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4CCN(c5ncc(C(F)(F)F)cn5)[C@@H](C)C4)cn3)n2)s1
InChIKey: WKCWHWQATMIGEI-ZDUSSCGKSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at recombinant rat TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 560.63, ALogP 5.18, HBA 10, HBD 1, PSA 100.03, QED 0.36
Compound (SMILES): CC(O)C[Se]c1ccccc1
InChIKey: QZYCRLZJNSHFKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human transmembrane carbonic anhydrase 9 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 215.15
Compound (SMILES): Fc1ccc(C(OCCN2CCN(c3cccc(Cl)c3Cl)CC2)c2ccc(F)cc2)cc1
InChIKey: IKRITOQRNARPGC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 477.38, ALogP 6.2, HBA 3, HBD 0, PSA 15.71, QED 0.4
Compound (SMILES): CCCN(CC)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: WLSUJPBXUGENOU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a catalytic domain (913 to 1193 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 387.53, ALogP 3.39, HBA 7, HBD 1, PSA 62.75, QED 0.74
Compound (SMILES): Cn1c(CNc2cccc(C(=O)NCc3ccc(C(F)(F)F)cc3)c2)nnc1-c1ccncc1
InChIKey: RLCLKOKLWUPURE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 466.47, ALogP 4.44, HBA 6, HBD 2, PSA 84.73, QED 0.42
Compound (SMILES): COC(=O)[C@]12CC[C@@H](/C(C)=N/O)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: GEGSJYUMWPWWMT-QGIQMELQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 529.76, ALogP 7.02, HBA 6, HBD 1, PSA 85.19, QED 0.18
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C3=O)c(C(=O)O)c1
InChIKey: XAKPWSLTJRSOIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 479.47, ALogP 2.39, HBA 6, HBD 3, PSA 163.94, QED 0.47
Compound (SMILES): O=C(NC[C@@H](c1ccco1)N1CCCC1)c1cc2ccccc2o1
InChIKey: KODZZEKQIJHXDZ-HNNXBMFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 324.38, ALogP 3.59, HBA 4, HBD 1, PSA 58.62, QED 0.78
Compound (SMILES): Cc1ccc(CCC(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)cc1
InChIKey: FWJDBDULKYUTKE-DGHBBABESA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 434.44, ALogP 0.44, HBA 9, HBD 7, PSA 167.91, QED 0.32
Compound (SMILES): CN1[C@@H](c2nc(C(=O)O)cs2)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2
InChIKey: FKKNSWNZDOFFLG-ZVUIFXONSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 560.48, ALogP 6.65, HBA 5, HBD 2, PSA 82.53, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: TVRBRBJQEUDQSH-PEDUJISESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by LANCE assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3408.78
Compound (SMILES): CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1ccc(F)cc1
InChIKey: VJWDZBRGMCEYRR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 446.5, ALogP 4.14, HBA 6, HBD 1, PSA 86.63, QED 0.56
Compound (SMILES): [2H]/C(c1nc[nH]c1C(C)(C)C)=c1/[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O
InChIKey: UNRCMCRRFYFGFX-JTSGUJNOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 336.4, ALogP 0.74, HBA 3, HBD 3, PSA 94.4, QED 0.64
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(C(=O)OCCCCC#N)CCC3)cc1OC2(C)C
InChIKey: YEYOEESLXRHGDX-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 423.55, ALogP 5.66, HBA 5, HBD 1, PSA 79.55, QED 0.36
Compound (SMILES): O=C1CCc2ccc(OCCCCCCN3CCN(Cc4ccccc4)CC3)cc2N1
InChIKey: OBHNCJRRIPBISW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 421.59, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): Cc1c(C(=O)NC2CCC(O)CC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: FCDJMZAEKUQHBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition of CP55940-induced [35S]GTPgammaS binding preincubated for 1 hr followed by CP55940 addition and subsequent incubation with [35S]GTPgammaS measured after 30 mins by scintillation spectrometry
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 620.48, ALogP 5.85, HBA 7, HBD 2, PSA 110.52, QED 0.31
Compound (SMILES): CCCCN1CCCN(Cc2ccccc2)[C@H](C)C1
InChIKey: GUTQUDZTMHWKRE-MRXNPFEDSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 260.43, ALogP 3.38, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): O=C(Nc1cccc(Br)c1)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIKey: HZKHOMFILDGTQV-NRFANRHFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 407.31, ALogP 5.63, HBA 1, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](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(C)=O)CSSC[C@@H](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(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: ASKOIVCPTUCUMC-NLCBULRISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated K-Ras G12C mutant (unknown origin) assessed as reduction in SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 2468.96
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: LDVWKTJDHBDVNK-FKRLEHQTSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 1188.45
Compound (SMILES): CN(C)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: ADOQHUPTTUOVJT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 239.28, ALogP 2.16, HBA 5, HBD 1, PSA 64.84, QED 0.89
Compound (SMILES): CC(C)(C)C[C@@H]1COCc2nc(OCc3ccccn3)cc(=O)n21
InChIKey: QDIYOEYPJWXMRN-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEPy from human mGlu5 expressed in HEK293FT cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 329.4, ALogP 2.72, HBA 6, HBD 0, PSA 66.24, QED 0.86
Compound (SMILES): O=C(c1ccc(-c2ccc(O)c(Cl)c2)s1)c1c(F)ccc(O)c1F
InChIKey: MHGINHFUACJCCL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.77, ALogP 4.99, HBA 4, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCCCCNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: HYJFZTMSAYHUCD-VNXSDAFKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4 dye-based fluorescence assay
Measurement: EC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 801.85, ALogP 5.68, HBA 13, HBD 6, PSA 197.74, QED 0.06
Compound (SMILES): Cc1nc2cc(-c3c[nH]nc3C)sc2c(=O)[nH]1
InChIKey: RUUJYTNSADMBID-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 246.29, ALogP 1.99, HBA 4, HBD 2, PSA 74.43, QED 0.69
Compound (SMILES): CN(C)c1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: KYIHGCYWLVORRZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli using D-Trp as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 344.14, ALogP 2.29, HBA 6, HBD 2, PSA 86.78, QED 0.38
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCn4ccnc4C3)cc2)[C@@H](N(C)C)C1
InChIKey: AYWZZVMWMQRMET-NOZRDPDXSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 433.58, ALogP 3.88, HBA 5, HBD 0, PSA 27.54, QED 0.61
Compound (SMILES): COc1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)cn1
InChIKey: OELRAOLBDJOEDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as inhibition of anti human IgM-induced calcium influx preincubated for 20 mins in dark followed by anti human IgM induction for 8 mins by FLIPR assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 532.58, ALogP 6.11, HBA 6, HBD 2, PSA 93.03, QED 0.27
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(Cl)c2)cc1
InChIKey: UDKWTIUVZOIYNA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 482.05, ALogP 6.49, HBA 4, HBD 0, PSA 30.93, QED 0.36
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)cc4c2OCO4)C3=O)cc(C)c1Cl
InChIKey: IPYGEWCBSZWZNU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs in presence of 1% FBS by fluorescence polarization assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 703.62, ALogP 8.07, HBA 8, HBD 1, PSA 108.05, QED 0.16
Compound (SMILES): CCc1nc2ccc(C3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: CUTIUGOTQMGTLQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 548.69, ALogP 4.31, HBA 8, HBD 1, PSA 77.21, QED 0.37
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccncc4)cc23)CC[C@]1(C)N
InChIKey: HQTPPNMZPPOXES-UTKZUKDTSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 378.48, ALogP 2.81, HBA 6, HBD 3, PSA 111.33, QED 0.65
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCCC2)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: BBZZBIVGBCDTJH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 6 mins followed by substrate measured at 60 secs interval for 180 secs by Ellman's method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 577.68, ALogP 6.09, HBA 7, HBD 4, PSA 128.62, QED 0.12
Compound (SMILES): CO[C@H]1C[C@@H](CC(=O)O)N(c2ccc(Oc3ccccc3C)cc2)C1
InChIKey: ICLVOAQOGKOXII-WMZOPIPTSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.41, ALogP 3.86, HBA 4, HBD 1, PSA 59, QED 0.86
Compound (SMILES): COc1cc(Br)c(/C=C2\CN(C)C/C(=C\c3nc(C)c(C)nc3C)C2=O)cc1OC
InChIKey: XSWMOLIBMRNOSI-ZEELXFFVSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) assembly preincubated with enzyme followed by GTP addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 472.38, ALogP 4.16, HBA 6, HBD 0, PSA 64.55, QED 0.62
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2sccc12
InChIKey: BJONTHMSQWQIGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 512.64, ALogP 5.15, HBA 8, HBD 2, PSA 117.16, QED 0.35
Compound (SMILES): C=CCOc1ccc(F)cc1[C@H]1C[C@@H]1CNCc1ccccc1OC.Cl
InChIKey: LJTWQWNBBQLSCX-CLRXKPRGSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 341.43, ALogP 4.29, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): CCCc1nc2c(C)cc(C)nc2n1Cc1ccc(/C=C/CN2CCN(C(C)C)CC2)cc1
InChIKey: NRULGZXBNNHQKE-VQHVLOKHSA-N
Target: G-protein coupled receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BUD0
Assay: Antagonist activity at mouse GPR4 expressed in HEK cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 445.66, ALogP 5.09, HBA 5, HBD 0, PSA 37.19, QED 0.48
Compound (SMILES): CCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: YJCSYGCYBUOJMI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by beta-galactosidase complementation assay
Measurement: EC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 288.39, ALogP 5.58, HBA 0, HBD 2, PSA 31.58, QED 0.49
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3ccc(C(N)=O)n3)n2)nc1C1(c2ccccc2)CC1
InChIKey: PPNTYGOEVAXAOA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.43, ALogP 1.22, HBA 9, HBD 2, PSA 143.42, QED 0.51
Compound (SMILES): Cl.NCc1ccnc(Oc2ccccc2)c1
InChIKey: DFPKSHHLTWTWBL-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 200.24, ALogP 2.33, HBA 3, HBD 1, PSA 48.14, QED 0.83
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)NC45CC6CC(CC(C6)C4)C5)ccc3n2CCC(C)C)cc1
InChIKey: QLVVIZZQEMYGFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 499.7, ALogP 6.77, HBA 4, HBD 1, PSA 56.15, QED 0.35
Compound (SMILES): O=C(/C=C/c1cnccc1-c1cnn(C2CC2)c1)Nc1ccc(CN2CC3CC2CO3)cc1
InChIKey: HUKOPIUVSYNTMX-FPYGCLRLSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW480 cells assessed as reduction in IFN-gamma induced STAT1 phosphorylation at Ser727 residues preincubated for 2 hrs followed by IFN-gamma addition measured after 1 hr by In-cell western assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 441.54, ALogP 3.91, HBA 6, HBD 1, PSA 72.28, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)C(c1ccccc1)N1C(=O)OCC1C2
InChIKey: QPSQHFUIJYGQQB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D isolated from human U937 cells using [3H]-cAMP incubated for 30 mins
Measurement: IC50 = 31650 nM (pChEMBL 4.5)
Descriptors: MW 379.46, ALogP 4.48, HBA 4, HBD 0, PSA 48, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: ZMBJSZYTIJFURY-BPXGVECKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 784.66, ALogP -0.02, HBA 7, HBD 8, PSA 241.28, QED 0.04
Compound (SMILES): O=C(Cc1ccc(Cl)cc1B(O)O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIKey: MBRGVCHMYNFPAV-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in baculovirus infected sf9 insect cells using PNPB as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.63
Compound (SMILES): Nc1n[nH]c2cccc(-c3cccc(NC(=O)C4(C(=O)Nc5cc(Br)ccc5OC(F)(F)F)CC4)c3)c12
InChIKey: SPSVDHUZUCNBNL-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 6.34 nM (pChEMBL 8.199999809265137)
Descriptors: MW 574.36, ALogP 5.83, HBA 5, HBD 4, PSA 122.13, QED 0.22
Compound (SMILES): OCc1cc2nc(N3CCOc4ccccc43)nc(N3CCOCC3)c2s1
InChIKey: FDJMFUPBFCVPKM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ULight-4E-BP1 phosphorylation after 30 mins by lance ultra assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 384.46, ALogP 2.55, HBA 8, HBD 1, PSA 70.95, QED 0.74
Compound (SMILES): COc1cccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)c1
InChIKey: FOQHSUBQNPOLDN-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 455.51, ALogP 6.36, HBA 5, HBD 0, PSA 30.29, QED 0.3
Compound (SMILES): Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(C#N)c(-c3ccccc3)c(Cl)c2c1
InChIKey: BIBBAHLVRQGXMQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from recombinant human RORgammat LBD expressed in Escherichia coli BL21 (DE3) cells assessed as inhibition of co-activator SRC1 peptide recruitment by thermofluor assay
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 485.37, ALogP 6.1, HBA 5, HBD 1, PSA 74.73, QED 0.33
Compound (SMILES): CCCNNC(=O)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: JAKZKOACZFIOQD-SANMLTNESA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 co-expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 513.6, ALogP 3.8, HBA 5, HBD 5, PSA 124.35, QED 0.15
Compound (SMILES): C[C@H]1[C@@H](O)C(F)(F)C(=O)N1c1ccc(C#N)c(Cl)c1
InChIKey: VMIFYNGSOUKLCZ-QUBYGPBYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 286.67, ALogP 1.94, HBA 3, HBD 1, PSA 64.33, QED 0.86
Compound (SMILES): CN1CCC(Nc2cnn(C)c(=O)c2Cl)CC1
InChIKey: LOVWRUBZPXDPEX-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 256.74, ALogP 0.94, HBA 5, HBD 1, PSA 50.16, QED 0.86
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCCN1CCOCC1
InChIKey: WPPDFMYGICLQOC-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 321.47, ALogP 2.23, HBA 6, HBD 2, PSA 76.3, QED 0.68
Compound (SMILES): COc1cncc(CN2CCc3c(sc4ccc(F)cc34)C2)c1
InChIKey: WFDGSFWIYOAXAE-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant human CYP17 expressed in human A549 cell membranes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pretreated for 5 mins followed by substrate and cofactor addition after 60 mins by LC/MS analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 328.41, ALogP 4, HBA 4, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3cc(-c4c(-c5ccc(F)cc5)nc(SC)n4C)ccn3)c(C)c2)cc1
InChIKey: PUTQVTISQZRODW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-His tagged human p38alpha expressed in Escherichia coli assessed as reduction in ATF2 phosphorylation measured after 60 mins by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 592.7, ALogP 7.44, HBA 7, HBD 3, PSA 100.94, QED 0.12
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCc1nn(C(=O)CO)c(C)c1-2
InChIKey: HSCSBODZXPHWFM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) using TK as substrate after 30 mins by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 597.1, ALogP 4.71, HBA 11, HBD 3, PSA 148.33, QED 0.26
Compound (SMILES): N=C(N)NCCC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: TXIHVDVLFNOEKD-IBGZPJMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 450.54, ALogP 2.18, HBA 5, HBD 5, PSA 143.9, QED 0.12
Compound (SMILES): O=c1c(/C=N/c2cc(Cl)ccc2O)coc2ccccc12
InChIKey: TTZSPFVFIIQZDP-QGMBQPNBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 299.71, ALogP 3.9, HBA 4, HBD 1, PSA 62.8, QED 0.73
Compound (SMILES): Fc1ccc(-c2nnnn2CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: YIZGCSJKRIDWLM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of re-uptake of [3H]-NE at human NET expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 379.48, ALogP 3.82, HBA 5, HBD 0, PSA 46.84, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(C3CC(O)=Nc4[nH]nc(C)c43)cc2)c1
InChIKey: FRIXDVCUSGTPAF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.43, ALogP 4.79, HBA 3, HBD 4, PSA 102.4, QED 0.53
Compound (SMILES): CCN1CCC(Nc2nc(N3CCOCC3)nc3cc(OC)c(OC)cc23)CC1
InChIKey: AUGGZTSGLVEWLK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of recombinant GLP catalytic SET domain (982 to 1266 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 401.51, ALogP 2.38, HBA 8, HBD 1, PSA 71.98, QED 0.79
Compound (SMILES): Cc1nnc2n1[C@@H]1CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)C[C@@H]1CC2.Cl
InChIKey: MXYJYKPVVGXLGH-FSELSWQGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 expressed in HEK293 cells using H-Gly-Pro-AMC as substrate measured over 15 mins by fluorescence analysis
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 407.44, ALogP 2.3, HBA 5, HBD 1, PSA 77.04, QED 0.79
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(Cl)c1O
InChIKey: NBPPEXVETXEPTG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 380.8, ALogP 5.3, HBA 4, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): COc1cc(CP(=O)(O)CC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O
InChIKey: ZZTYXXFXVOYJRX-QMMMGPOBSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.25, ALogP 0.88, HBA 7, HBD 4, PSA 173.22, QED 0.3
Compound (SMILES): CCCn1c(Oc2cccnc2C)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: POQLXHUEHZSOCW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in HEK293 cells assessed as reduction in CPA-mediated inhibition of forskolin-stimulated cAMP level preincubated for 15 mins followed by CPA treatment for 15 mins and subsequent addition of forskolin measured after 30 mins by HTRF assay
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 353.43, ALogP 3.68, HBA 6, HBD 1, PSA 85.69, QED 0.76
Compound (SMILES): C1Cc2nc(SSc3nc4c(s3)CCC4)sc2C1
InChIKey: BUUKMYSHPSEDRR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 312.51, ALogP 4.38, HBA 6, HBD 0, PSA 25.78, QED 0.79
Compound (SMILES): COc1ccc(-c2n[nH]c(NCc3c(F)cccc3Cl)n2)cc1N
InChIKey: LMAZTHVENPJMML-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human N-terminal His-tagged BTK expressed in bacmid transfected Sf21 insect cells using TK-substrate-biotin after 40 mins by HTRF assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 347.78, ALogP 3.47, HBA 5, HBD 3, PSA 88.85, QED 0.61
Compound (SMILES): CNCCCCN1N=C(CCc2nc3ccccc3s2)c2ccccc2N(Cc2ccc(-c3ccccc3)cc2)C1=O.Cl
InChIKey: YOOXZXGCCZYTCB-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in URP-mediated aortic ring contraction by measuring URP pEC50 at 10'-5M preincubated for 15 mins followed by URP addition (Rvb = 8.09 +/- 0.03 No_unit)
Measurement: EC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 573.77, ALogP 7.74, HBA 5, HBD 1, PSA 60.83, QED 0.16
Compound (SMILES): COc1ccc(OC[C@@H]2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(Cl)c2)cc1
InChIKey: UDKWTIUVZOIYNA-AREMUKBSSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 482.05, ALogP 6.49, HBA 4, HBD 0, PSA 30.93, QED 0.36
Compound (SMILES): N#Cc1cccc(COc2cc(=O)n3c(n2)COC[C@H]3Cc2ccccc2)c1
InChIKey: TWXFCHIWVYOCEG-LJQANCHMSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEPy from human mGlu5 expressed in HEK293FT cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 373.41, ALogP 3.01, HBA 6, HBD 0, PSA 77.14, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2cccs2)c1
InChIKey: COCOCJPHLBMIPY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) as substrate measured after 2 hrs in presence of [33gammaP]ATP by P18 ion exchange chromatographic method
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 592.69, ALogP 6.99, HBA 5, HBD 2, PSA 64.68, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3c(Br)cc(Br)cc32)cc1
InChIKey: GYIHSQXFJKFYKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 533.23, ALogP 2.5, HBA 5, HBD 4, PSA 125.68, QED 0.36
Compound (SMILES): C=CC(=O)N1CC[C@H]2CCN(c3ncnc4[nH]ccc34)[C@H]2C1
InChIKey: PGGMDGBYOJHPIX-AAEUAGOBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of 4 uM ATP by microfluidic assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 297.36, ALogP 1.57, HBA 4, HBD 1, PSA 65.12, QED 0.85
Compound (SMILES): O=c1oc2ccc(F)c(F)c2cc1CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)[C@@H]1O
InChIKey: YXEBVQQOAKXXRZ-DYBDPJTGSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin 3 C-terminal domain expressed in Escherichia coli BL21(DE3) by competitive isothermal titration calorimetric analysis
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 765.69, ALogP 1.13, HBA 16, HBD 6, PSA 209.99, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1C
InChIKey: LQUQSRPELHEVFP-FUDVOFFMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 814.99, ALogP 1.21, HBA 8, HBD 9, PSA 265.17, QED 0.06
Compound (SMILES): Cc1nc(N)c(-c2cnn(C3CCN(C)CC3)n2)nc1-c1cnc2ccccn12
InChIKey: DHMXJOFUHJHWEI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 389.47, ALogP 2.21, HBA 9, HBD 1, PSA 103.05, QED 0.57
Compound (SMILES): CCn1c(=O)c2c(nc3cc(OC)ccn32)n(Cc2ccccc2)c1=O
InChIKey: OGILQSDVBGSINX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 350.38, ALogP 1.89, HBA 7, HBD 0, PSA 70.53, QED 0.56
Compound (SMILES): Cc1c(C(=O)c2conc2C(=O)c2cnn(-c3ccccc3)c2C)cnn1-c1ccccc1
InChIKey: HXURBFNLOVONMO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate by colorimetric enzyme immune assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 437.46, ALogP 4.12, HBA 8, HBD 0, PSA 95.81, QED 0.37
Compound (SMILES): CC(=O)N[C@H](C)COc1cnc(-c2ccc(Oc3cccc(OCC4CC4)c3)cc2)o1
InChIKey: FXIMMOHKNCBHMQ-MRXNPFEDSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 422.48, ALogP 4.83, HBA 6, HBD 1, PSA 82.82, QED 0.5
Compound (SMILES): Cc1cc(-c2ccc(CNC(=O)c3sc4nnc(C)c(C)c4c3N)cc2)cnc1F
InChIKey: FEZMBWNSIVWYGQ-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 coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 994 nM (pChEMBL 6)
Descriptors: MW 421.5, ALogP 4.33, HBA 6, HBD 2, PSA 93.79, QED 0.48
Compound (SMILES): O=C(c1nc(Nc2cc(C3CC3)[nH]n2)c2cc(Cl)ccc2n1)N1CCNCC1
InChIKey: JCJFEWWMFMUUJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.87, ALogP 2.67, HBA 6, HBD 3, PSA 98.83, QED 0.63
Compound (SMILES): CCN(CCCNC(=O)COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: ZTHJXRHFHKHIKL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 11220 nM (pChEMBL 4.949999809265137)
Descriptors: MW 576.65, ALogP 4.6, HBA 9, HBD 2, PSA 119.7, QED 0.21
Compound (SMILES): Cn1c(=O)ccc2cc(S(=O)(=O)Nc3ccc(C#N)cc3)ccc21
InChIKey: BXGJNRVCUDKEGW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (556 to 688 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 339.38, ALogP 2.21, HBA 5, HBD 1, PSA 91.96, QED 0.79
Compound (SMILES): CCc1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc3c(c2)CN(c2cncnc2)CC3C)c1
InChIKey: ADPNSUYZISECKN-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 484.65, ALogP 4.16, HBA 6, HBD 1, PSA 64.6, QED 0.57
Compound (SMILES): C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NCCN4CCOCC4)nc32)cc1
InChIKey: QXOFCPBUYWUGDV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 in HUVEC assessed as reduction in FGF2-induced ERK phosphorylation preincubated for 60 mins followed by FGF2 stimulation for 10 mins by AlphaScreen assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 619.12, ALogP 4.24, HBA 10, HBD 2, PSA 119.84, QED 0.22
Compound (SMILES): c1ccc(CN2CC[C@@H]3C[C@@H]2c2ccc(N4CCOCC4)cc23)cc1
InChIKey: OTAPEGBXOAAYTQ-XMSQKQJNSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells in presence of (+)-pentazocine by PDSP assay
Measurement: Ki = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 334.46, ALogP 3.96, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CC(O)c1cc2nc(N3C[C@@H](C)O[C@@H](C)C3)nc(N3CCOCC3)c2s1
InChIKey: KPYIICUHFXSFAD-FUNVUKJBSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ULight-4E-BP1 phosphorylation after 30 mins by lance ultra assay
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 378.5, ALogP 2.19, HBA 8, HBD 1, PSA 70.95, QED 0.88
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2)c(-c2cn(C)c3c(=O)[nH]ccc23)c1
InChIKey: AITMUTNEKRWIEC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 441.48, ALogP 4.23, HBA 5, HBD 2, PSA 93.19, QED 0.47
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(OCc2ccccc2)c1)C(=O)O
InChIKey: XVFPJDMTICDTMX-SANMLTNESA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 587.56, ALogP 4.26, HBA 9, HBD 3, PSA 163.84, QED 0.11
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(NCCO)c12
InChIKey: SNQBUZIZUCZVME-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 218.22, ALogP -0.18, HBA 6, HBD 4, PSA 123.64, QED 0.57
Compound (SMILES): CN(C)CCNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc1ccccc1
InChIKey: ZRYWSCFJOIXETN-FQEVSTJZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by caliper assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 490.63, ALogP 3.74, HBA 8, HBD 4, PSA 102.41, QED 0.25
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(C(=O)O)cc3)nn2)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: ZRSHDFLAAXMUPG-SEYFSXTGSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 503.47, ALogP -1.91, HBA 10, HBD 8, PSA 246, QED 0.14