lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC/C=C\[C@H](C)/C=C\C/C=C\C/C=C\CCCC(=O)NC1CC1
InChIKey: QWOSQZCKUTULAW-VVFVXTANSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 357.58, ALogP 6.66, HBA 1, HBD 1, PSA 29.1, QED 0.26
Compound (SMILES): Cc1cc2c(o1)c(C(=O)NCC1CCCCC1)cc1nc(Nc3c(F)cccc3Cl)[nH]c12
InChIKey: SLFCXGUCAGIBDJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 454.93, ALogP 6.46, HBA 4, HBD 3, PSA 82.95, QED 0.32
Compound (SMILES): C[C@@H]1CCCCN1CC(=O)N[C@@H]1S[C@H]2CCCC[C@@H]2[C@H]1C#N
InChIKey: WCVCJZNMJLWOKE-WVCIDPQESA-N
Target: Major prion protein (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04273
Assay: Binding affinity to Syrian hamster PrPC assessed as inhibition of PrPC protein conversion to PrPSc by Western blot
Measurement: EC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 321.49, ALogP 2.75, HBA 4, HBD 1, PSA 56.13, QED 0.87
Compound (SMILES): COc1cnccc1-c1nc2cc(NC(=O)[C@H](C)Oc3cccc(Cl)c3Cl)ccc2o1
InChIKey: GXJXYKPJTNSOEN-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.3, ALogP 5.61, HBA 6, HBD 1, PSA 86.48, QED 0.4
Compound (SMILES): CC(C)(C)NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIKey: ZREYQWDDINYDOY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: ERK2 In Vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was determined using a time-resolved fluorescence format measuring the phosphorylation of a truncated version of Activating transcription factor 2 labelled with green fluorescent protein (ATF2-GFP) (Life Technologies). Assay reactions containing 50 mM Tris pH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% Triton X-100, 1 mM DTT, 2.5% DMSO, 0.4 mM ATF2-GFP, 20 μM ATP and 0.25 nM ERK2 were set up in the presence of compound and allowed to proceed for 30 min at room temperature. Reactions were then stopped using TR-FRET dilution buffer (Life Technologies), 25 mM EDTA and 2 nM Tb-Anti-pATF2 (Thr71) (Life Technologies). After a further incubation period of at least 30 minutes, fluorescence was read on a Pherastar reader (Lanthascreen optic module; excitation 340 nm, emission 520 nm (channel A), 495 nm (channel B)). The ratio between A and B counts was used to calculate signal. IC50 values were calculated using a sigmoidal dose response equation (Prism GraphPad software, La Jolla, Calif., USA).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 457.96, ALogP 3.26, HBA 6, HBD 2, PSA 96.45, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(Cl)c(OCCCN4CCCC4)cc3n2)o1
InChIKey: FKRRYTPCUFOKGU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 483.06, ALogP 5.83, HBA 6, HBD 1, PSA 53.77, QED 0.41
Compound (SMILES): CN1CCN(c2cc(CN(C)[C@@H]3CCCc4cccnc43)ncn2)CC1
InChIKey: LPTRCGOYHAYNCF-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 352.49, ALogP 2.13, HBA 6, HBD 0, PSA 48.39, QED 0.84
Compound (SMILES): CC1(C)CCCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
InChIKey: QGHIRYFCAFOZSO-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 386.44, ALogP 4.08, HBA 3, HBD 1, PSA 45.47, QED 0.73
Compound (SMILES): Cc1[nH]c2ccccc2c1CC(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: WQEHRBMZUZWRJN-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 407.47, ALogP 3.04, HBA 5, HBD 2, PSA 83.66, QED 0.61
Compound (SMILES): CCn1cc(-n2ncc3cc(O[C@H](c4ccccc4)[C@H](C)NC(=O)C(C)(F)F)ccc32)ccc1=O
InChIKey: GFAQUXPHHREEAJ-XDHUDOTRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 480.52, ALogP 4.49, HBA 6, HBD 1, PSA 78.15, QED 0.4
Compound (SMILES): COc1cc2c(cc1-c1cnn3ccc(-c4ccnc5[nH]ccc45)cc13)CN(C(C)=O)C2
InChIKey: VPBQVFOYPXGRAU-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 423.48, ALogP 4.42, HBA 5, HBD 1, PSA 75.52, QED 0.47
Compound (SMILES): CCOc1ccc(C(=O)C(C)c2ccc(OC)c(OC)c2)c(OC)c1
InChIKey: PHXKXYLWRMXNSW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 11680 nM (pChEMBL 4.929999828338623)
Descriptors: MW 344.41, ALogP 4.1, HBA 5, HBD 0, PSA 53.99, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@]2(C)CCC[C@]3(C)c4cc(S(=O)(=O)N[C@@H](Cc5ccccc5)C(=O)Nc5cccc(C)c5)c(C(C)C)cc4CC[C@@H]23)c1
InChIKey: MQAGCLXEIBRDCG-ULBMYSQZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 853.14, ALogP 9.33, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): COc1ccc(-c2c3c4cc(OC)c(OCCCNC(=N)N)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.O=C(O)C(F)(F)F
InChIKey: BAWKDBFGNNKJBC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) T790M/L858R double mutant preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide substrate addition measured after 30 mins in presence of ATP by ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 598.61, ALogP 4.71, HBA 10, HBD 5, PSA 173.9, QED 0.07
Compound (SMILES): C[C@@H]1CCC[C@H](C[C@@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
InChIKey: WOMKDMUZNBFXKG-WQAKAFBOSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Inhibition of Plasmodium falciparum KRS expressed in Escherichia coli BL21 using tRNA(Lys) as substrate after 45 mins in presence of L-lysine by AMP-GLO assay
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 292.33, ALogP 2.53, HBA 5, HBD 2, PSA 75.99, QED 0.82
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C4CC4)n[nH]c3C)c12
InChIKey: VMFXJMOASBHFCY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 414.47, ALogP 4.97, HBA 6, HBD 2, PSA 105.51, QED 0.43
Compound (SMILES): FC(F)(F)C[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIKey: LNJWBBSGAFWSJZ-AWEZNQCLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 368.81, ALogP 5.25, HBA 2, HBD 1, PSA 24.39, QED 0.73
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)C3(C(=O)NO)CN(C(=O)C(C)C)C3)cc2)c2ccccc2n1
InChIKey: BQDVTMRZPWSYOT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 526.62, ALogP 2.49, HBA 7, HBD 2, PSA 129.14, QED 0.34
Compound (SMILES): O=C1N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)CCC1(F)F
InChIKey: JPMXZOVVSGBPDK-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 380.34, ALogP 3.3, HBA 3, HBD 1, PSA 45.47, QED 0.71
Compound (SMILES): Cc1ncc(-c2ccc3c(c2)N(c2cnc4c(c2)C(C)(C)C(=O)N4C)C(=O)C3(C)C)cn1
InChIKey: LPQZXFAKLZIAFI-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIM1
Assay: Inhibition of mouse ENT1 expressed in mammalian cells assessed as reduction in [2,8-H]adenosine uptake by liquid scintillation counting method
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 427.51, ALogP 4.06, HBA 5, HBD 0, PSA 79.29, QED 0.62
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncc3cc(-c4cn[nH]c4)ccc3n2)c1
InChIKey: OJSMKUDIBAVPRG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of stress-activated full length recombinant human N-terminal GST-tagged ASK1 expressed in baculovirus expression system using MKK6 as substrate pretreated for 10 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 344.38, ALogP 3.72, HBA 5, HBD 3, PSA 95.59, QED 0.52
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C(C)C)C3(C(=O)NO)CN(C(=O)C(C)C)C3)cc2)c2ccccc2n1
InChIKey: RPXKWTMWJUFISQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 554.67, ALogP 3.26, HBA 7, HBD 2, PSA 129.14, QED 0.31
Compound (SMILES): COc1cccc(F)c1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1
InChIKey: BQRWVMGYVBRTGW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 457.51, ALogP 4.29, HBA 8, HBD 2, PSA 106.1, QED 0.43
Compound (SMILES): O=C(O)COc1ccc(NC(=O)c2nnc(C(=O)Nc3ccc(Br)cc3)s2)cc1
InChIKey: AIWAGCDSXFHVLU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.3, ALogP 3.27, HBA 7, HBD 3, PSA 130.51, QED 0.48
Compound (SMILES): CN1CC[C@@](O)(C#Cc2cccc(-c3cc4ccccc4c(C(N)=O)n3)c2)C1=O
InChIKey: BHMWTKSKABRIAP-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs by ADP-MR121 633 tracer based fluorescence polarization assay
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 385.42, ALogP 1.95, HBA 4, HBD 2, PSA 96.52, QED 0.66
Compound (SMILES): CN1CCN(c2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncn(-c4ccnc(F)c4)c3n2)CC1
InChIKey: XZOWEDFOFIQNGN-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 494.49, ALogP 2.87, HBA 9, HBD 2, PSA 103.68, QED 0.36
Compound (SMILES): CCOC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QJGJNKHWRGHEAJ-XUCMERPOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inverse modulatory activity at gamma-secretase (unknown origin) assessed as increase in amyloid beta (1 to 42) level
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.5, ALogP 4.7, HBA 3, HBD 0, PSA 43.37, QED 0.68
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1Cc1ccc(C(F)(F)F)cc1)SCC2)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIKey: NUJODKHFVDMBND-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of full-length rat GST-tagged CK1delta using alpha-casein as substrate after 30 mins in presence of [gamma-32P]-ATP by Cherenkov counting method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 602.61, ALogP 6.32, HBA 8, HBD 1, PSA 76.88, QED 0.16
Compound (SMILES): C/C(=C\CCCOc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1)C(=O)O
InChIKey: UOUIWYBSJFMAKV-UFWORHAWSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of yeast GAL4 DNA binding domain-fused PPARdelta LBD (unknown origin) expressed in CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.5, ALogP 5.41, HBA 4, HBD 1, PSA 79.98, QED 0.34
Compound (SMILES): Cc1cc2c(nc1N1CCC(Oc3cccc(C#N)c3)CC1)COC2=O
InChIKey: CDISHVUEGKRDNG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine receptor M4 expressed in CHO-K1 cells coexpressing Galphaqi5 assessed as increase in acetylcholine-induced IP accumulation incubated for 16 to 20 hrs measured for 3.5 to 4 mins by FLIPR assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 349.39, ALogP 2.98, HBA 6, HBD 0, PSA 75.45, QED 0.79
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C1=NN1CCOCC1
InChIKey: YNRWWXIQNOMIBW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 265.7, ALogP 1.33, HBA 4, HBD 1, PSA 53.93, QED 0.83
Compound (SMILES): CC(Cc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(F)cc2)c(F)c1)C(=O)O
InChIKey: IYJWERFNKVAOSC-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 457.37, ALogP 5.76, HBA 3, HBD 1, PSA 51.46, QED 0.46
Compound (SMILES): CC1(C)NC(=O)c2sc(-c3ccncc3)cc2N1
InChIKey: LHJWDAABBSKSEQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human Cdk2 (1 to 298 residues)/human N-terminal GST-tagged cyclinE (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate after 90 mins in presence of ATP by kinase-glo assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 259.33, ALogP 2.7, HBA 4, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-n3nnc4ccccc43)c12
InChIKey: QNYYNLYQKNPSRP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.43, ALogP 4.13, HBA 8, HBD 1, PSA 107.54, QED 0.47
Compound (SMILES): Cl.NCc1ccc(Oc2ccc(S(=O)(=O)C[C@H]3CS3)cc2)cc1
InChIKey: DRGIZFGSEKSFIC-XFULWGLBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Slow binding inhibition of human recombinant MMP2 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 substrate
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 335.45, ALogP 2.83, HBA 5, HBD 1, PSA 69.39, QED 0.82
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: YDMCKCUHYZRPDS-FYHDBFLGSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nAChR nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1565.92
Compound (SMILES): CN1CC[C@@](O)(C#Cc2ccnc(-n3nc(C(N)=O)cc3C3CC3)c2)C1=O
InChIKey: WFIYKEJGYKFLJS-IBGZPJMESA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 365.39, ALogP 0.19, HBA 6, HBD 2, PSA 114.34, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(C(=O)/C(C#N)=N/Nc2cc(F)c(F)c(F)c2)cc1
InChIKey: GXXOREJDHQJZJZ-PCLIKHOPSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Antagonist activity at recombinant full length EPAC2 (unknown origin) assessed as inhibition of cAMP-mediated Rap1b-BODIPY GDP nucleotide exchange activity
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.35, ALogP 4.58, HBA 4, HBD 1, PSA 65.25, QED 0.38
Compound (SMILES): CC(C)N(C(=O)CCC(=O)O)[C@H]1c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@@H]21
InChIKey: DGBINMQCHLVMAO-XTJBDQBJSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 518.53, ALogP 5.56, HBA 4, HBD 1, PSA 87.15, QED 0.52
Compound (SMILES): C#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC
InChIKey: ZJZBDFNCPIVEPD-CQWIVBSLSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of wild-type HCV genotype 1b BK NS5B Cdelta55 RNA dependent RNA polymerase using RNA as substrate after 1 hr in presence of NTPs by [33P]-CTP based topcount assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 508.16, ALogP -2.5, HBA 12, HBD 7, PSA 264.37, QED 0.14
Compound (SMILES): Cc1cc(O)cc2c1O[C@H]1OC(C)(C)[C@@H]3CC[C@@](C)(O2)[C@@H]13
InChIKey: VIXQWOIXTSPDLY-JSHWQEIDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain (91 to 1053 residues) expressed in Escherichia coli BL21-codon plus (DE3) using pNPP as substrate measured continuously for 3 mins by colorimetric method
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 290.36, ALogP 3.39, HBA 4, HBD 1, PSA 47.92, QED 0.8
Compound (SMILES): Nc1cccc(Nc2ncc3cc(-c4cccc(N)c4)ccc3n2)c1
InChIKey: HSAOHUIVXIYVDD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of stress-activated full length recombinant human N-terminal GST-tagged ASK1 expressed in baculovirus expression system using MKK6 as substrate pretreated for 10 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.39, ALogP 4.2, HBA 5, HBD 3, PSA 89.85, QED 0.49
Compound (SMILES): CC(C(=O)NCCCOc1ccc(S(N)(=O)=O)cc1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: YKEULJQRBHWKDW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 456.54, ALogP 3.83, HBA 4, HBD 2, PSA 98.49, QED 0.48
Compound (SMILES): O=S(=O)(Oc1cccc(/C=C/c2cc(O)cc(O)c2)c1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: ALOCLAGPDQUYKZ-SNAWJCMRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 634.55 nM (pChEMBL 6.199999809265137)
Descriptors: MW 570.62, ALogP 5.54, HBA 8, HBD 4, PSA 133.52, QED 0.17
Compound (SMILES): CC(C)N(NC(=O)c1ccc2ccccc2c1)C(=O)C1CNC[C@H]1C(=O)N[C@H]1CC(=O)OC1O
InChIKey: DWOSJQDDZRKCOZ-GBGMBEOMSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at 20 times Km after 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.51, ALogP 0.31, HBA 7, HBD 4, PSA 137.07, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)S2)cc1
InChIKey: SJBBKDUMZRKKBW-YPKPFQOOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 3611.4 nM (pChEMBL 5.440000057220459)
Descriptors: MW 479.34, ALogP 2.31, HBA 6, HBD 3, PSA 130.72, QED 0.57
Compound (SMILES): C=CC(=O)NC1(C(=O)NC2Cn3c(c(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2=C)CC1
InChIKey: HTOCSGMQOIRZGA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 506.57, ALogP 3.82, HBA 7, HBD 3, PSA 124.16, QED 0.33
Compound (SMILES): N[C@@H](Cc1ccc(Cl)c(-c2cccc(O)c2)c1)C(=O)O
InChIKey: DSEZNOSITRSTCW-AWEZNQCLSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from rat GluA2(R) receptor flip isoform expressed in sf9 insect cell membranes by TopCount method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 291.73, ALogP 2.67, HBA 3, HBD 3, PSA 83.55, QED 0.81
Compound (SMILES): O=C(O)c1noc(-c2ccccc2)c1-c1cccc(-c2cc(Cl)c(O)c([N+](=O)[O-])c2)c1
InChIKey: SPIZPABAPBQRSM-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Rv His-tagged ptpB 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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.81, ALogP 5.64, HBA 6, HBD 2, PSA 126.7, QED 0.31
Compound (SMILES): Cc1c[nH]c2ncnc(O[C@H]3CC[C@H](N4CCO[C@@H](C)C4)CC3)c12
InChIKey: XBSMOYJKOLEUHS-KKUMJFAQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.43, ALogP 2.68, HBA 5, HBD 1, PSA 63.27, QED 0.94
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccc(F)cc32)c1
InChIKey: YXBCPMUWOSWJBM-FKAPRUDGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 591.57, ALogP 4.52, HBA 5, HBD 1, PSA 106.4, QED 0.42
Compound (SMILES): Cc1cc(-c2nnc(/C=C/c3ccccc3)o2)c2[nH]c(=O)c3ccccc3c(=O)c2c1
InChIKey: IJCYPXHGDRMRNF-VAWYXSNFSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by resazurin dye based fluorescence assay
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 407.43, ALogP 4.57, HBA 5, HBD 1, PSA 88.85, QED 0.47
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1Oc1ccc(N2CCNCC2)cc1
InChIKey: YNZRXVLLUXSZGB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 480.64, ALogP 3.78, HBA 7, HBD 3, PSA 75.61, QED 0.32
Compound (SMILES): N#Cc1ccc2c(c1)[nH]c(=O)n2C1CCN(Cc2ccccc2Cl)CC1
InChIKey: JYZBUUGRWYDJIZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.85, ALogP 3.69, HBA 4, HBD 1, PSA 64.82, QED 0.77
Compound (SMILES): c1cc(-c2ccc3ncn(-c4ccc5c(c4)CNC5)c3c2)c2cc[nH]c2n1
InChIKey: QOPABWIBFIAXAU-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 351.41, ALogP 4.17, HBA 4, HBD 2, PSA 58.53, QED 0.5
Compound (SMILES): Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cccc(C(=O)Nc4ccc5c(S(=O)(=O)[O-])cccc5c4S(=O)(=O)[O-])c3)n(C)c2)cc1C(=O)Nc1cccc(C(=O)Nc2ccc3c(S(=O)(=O)[O-])cccc3c2S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+]
InChIKey: QNXAPFRBCAVZHU-UHFFFAOYSA-J
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin) assessed as reduction in AGA*IA cleavage after 3 hrs by WST1 dye based colorimetric assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 1115.13
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(=O)COCc2ccccc2)n1
InChIKey: YTBZQGYFOZNNDW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 589.1, ALogP 5.58, HBA 9, HBD 2, PSA 101.08, QED 0.23
Compound (SMILES): Nc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3)N(S(=O)(=O)c3ccc(N)cc3)C(=O)C2c2ccccc2)cc1
InChIKey: QUOALYCSYFNATG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 = 91.33 nM (pChEMBL 7.039999961853027)
Descriptors: MW 576.66, ALogP 3.08, HBA 8, HBD 2, PSA 160.94, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C(C)(C)C(=O)Nc4ccc(F)cc4)cc3)c2cc1OC
InChIKey: NZVVNSNFDDECIU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG at holding potential of -80 mV by cell based automated Qpatch method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 503.53, ALogP 5.79, HBA 6, HBD 2, PSA 98.78, QED 0.3
Compound (SMILES): CC1CNC(=O)N1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: SNEKQIGUUXKDQP-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 1186 nM (pChEMBL 5.929999828338623)
Descriptors: MW 359.38, ALogP 2.85, HBA 3, HBD 2, PSA 57.5, QED 0.75
Compound (SMILES): O=C(NO)c1ccc(C(=O)Nc2n[nH]c3cc(-c4c(Cl)cccc4Cl)ccc23)cc1
InChIKey: YHCGPKKDFTVYDA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by Ac-Leu-GlyLys(Ac)-AMC substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 441.27, ALogP 4.91, HBA 4, HBD 4, PSA 107.11, QED 0.27
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3o2)cc1OC
InChIKey: NCQJSDIBVNYQPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in Prostaglandin production by enzyme immunoassay
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 419.39, ALogP 4.67, HBA 7, HBD 1, PSA 116.73, QED 0.36
Compound (SMILES): Nc1c2c(nc3cc(-c4cncnc4)ccc13)CCC(C(=O)NCCCc1ccccc1)C2
InChIKey: QSAIYXTWZROLFQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured every 2 mins for 20 mins by Ellman's method
Measurement: IC50 = 40.78 nM (pChEMBL 7.389999866485596)
Descriptors: MW 437.55, ALogP 4.13, HBA 5, HBD 2, PSA 93.79, QED 0.44
Compound (SMILES): S=C1CN=C(c2ccccc2)c2ccccc2N1
InChIKey: LZANARFQFSEWHV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.34, ALogP 3.28, HBA 2, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): CC(C)Nc1nc(N[C@H]2CC[C@@H](NC(=O)N[C@@H](CO)C(C)C)CC2)c2cc(-c3cccc(F)c3)cnc2n1
InChIKey: JVPUVRRKNUBWPR-ZDXQCDESSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18910
Assay: Agonist activity at rat NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 15 mins by fluorescent assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 523.66, ALogP 4.69, HBA 7, HBD 5, PSA 124.09, QED 0.28
Compound (SMILES): CC(C)c1cc2cccc(C(=O)NCC3CCN(C(C)C)CC3)n2n1
InChIKey: PBUFZPHEBPNNTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 342.49, ALogP 3.31, HBA 4, HBD 1, PSA 49.64, QED 0.91
Compound (SMILES): Cc1nc(N)c2ncn(C3CCN(C(=O)c4ccc(S(=O)(=O)F)cc4)CC3)c2n1
InChIKey: XZQDVLFMAUJPRB-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inactivation of Bacillus anthracis edema factor in presence of CaM incubated for 10 to 240 mins by EnzChek pyrophosphate assay
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 418.45, ALogP 1.85, HBA 8, HBD 1, PSA 124.07, QED 0.64
Compound (SMILES): COc1ccccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1
InChIKey: CUCBJZSGNZBKEE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 451.51, ALogP 4.3, HBA 8, HBD 2, PSA 119.24, QED 0.43
Compound (SMILES): Cc1cc2nc(N3CCC(N)CC3)n(Cc3ccc(F)c(Cl)c3)c2cc1C
InChIKey: LXHIDTRNGJQPTG-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by nucleotide exchange assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 386.9, ALogP 4.42, HBA 4, HBD 1, PSA 47.08, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)NCC(Cc2ccccc2)N2CCC(O)(C(F)(F)F)CC2)cc1
InChIKey: AJNOKJPJRYBNSF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 oS5 chimera containing (870 to 896 residues) expressed in 293-T-REx cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.58, ALogP 4.64, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): CC(C(=O)NCCCOc1ccc(S(N)(=O)=O)cc1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: LCMKFYRXIFBJTQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 466.56, ALogP 3.25, HBA 5, HBD 2, PSA 115.56, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC3(C(=O)NO)CN(C(=O)CC(C)C)C3)cc2)c2ccccc2n1
InChIKey: IYVALKYEUIOSRO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 526.62, ALogP 2.53, HBA 7, HBD 3, PSA 137.93, QED 0.29
Compound (SMILES): CC(=O)N(CCCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIKey: CHJDZBMXBJMWPL-IURAFAQNSA-N
Target: Epidermal growth factor receptor substrate 15 (SINGLE PROTEIN), Homo sapiens
UniProt: P42566
Assay: Binding affinity to GST-fused Eps15 EH2 domain (unknown origin) expressed in Escherichia coli BL21 cells under high salt condition by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1321.36
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccc(F)cc4)C3=O)s2)cc1
InChIKey: HSCSGBLWVDGKRT-HVSIYQNKSA-N
Target: Sensor protein kinase WalK (SINGLE PROTEIN), Staphylococcus epidermidis (strain ATCC 35984 / RP62A)
UniProt: Q5HK19
Assay: Inhibition of recombinant Staphylococcus epidermidis ATCC 35984 N-terminal GB1-tagged YycG expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by ATP addition after 30 mins by kinase-glo assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 500.58, ALogP 7.06, HBA 5, HBD 1, PSA 69.97, QED 0.3
Compound (SMILES): CCCCC/C=C\[C@@H](C)/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: HPZWGIGIINAFKI-QUMJFYJXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 361.57, ALogP 5.49, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): Cn1ncc2c(NC3(c4ccc(C(F)(F)F)cc4)CC3)nc(C3CC3)nc21
InChIKey: NVBNLGCHMMFYDD-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Binding affinity to PDE2 (unknown origin) by SPR analysis
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 373.38, ALogP 4.36, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cnc3ccc(-c4cccs4)nn23)c1
InChIKey: WWJQERVKTFKCOB-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 391.5, ALogP 3.42, HBA 6, HBD 1, PSA 62.53, QED 0.55
Compound (SMILES): OC[C@@H]1N[C@H]([C@@H](O)CO)[C@@H]1O
InChIKey: DVZPQZNDYFWQHJ-UNTFVMJOSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Aspergillus niger
UniProt: P56526
Assay: Inhibition of Aspergillus niger alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 1 hr followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.31
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3sc(C)c(-c4ccc(OCCOC)cc4C)c3c2)cc1
InChIKey: LDSBSPJDRIKZDE-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 552.7, ALogP 6.65, HBA 7, HBD 1, PSA 82.15, QED 0.15
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3cccc(Br)c3)CC2)ccc2c(C)cc(=O)oc12
InChIKey: SAKSAVIEWZSKMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 499.41, ALogP 4.66, HBA 6, HBD 0, PSA 62.99, QED 0.27
Compound (SMILES): N#Cc1c2n(c3c(=O)n(CC(=O)O)cnc13)CCCC2
InChIKey: XINRDHQHMPWOOT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Displacement of N-terminal FITC-labeled RLRGG from N-terminal AviTag/C-terminal His6-tagged HDAC6 ZnF-UBD (unknown origin) expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence polarization assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 272.26, ALogP 0.49, HBA 6, HBD 1, PSA 100.91, QED 0.86
Compound (SMILES): Cc1cccc(-n2cnc3ccc(-c4ccnc5[nH]ccc45)cc32)c1
InChIKey: DQSJVQNVTYFNFN-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 324.39, ALogP 4.88, HBA 3, HBD 1, PSA 46.5, QED 0.5
Compound (SMILES): CCOc1ccccc1CNC(=O)c1sc(Br)c2c1CCC(C)(C)C2
InChIKey: JPNUDHLFIFCNCG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 422.39, ALogP 5.35, HBA 3, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: RLYMQNQYCHGICP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 482.83, ALogP 3.96, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): CCCCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: IUBUVXCEDAMIBP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in 293 cell microsomes preincubated for 15 mins followed by PGH2 substrate addition measured after 3 secs by enzyme immunoassay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 509.03, ALogP 5.07, HBA 6, HBD 2, PSA 85.25, QED 0.18
Compound (SMILES): CC(C)OC(=O)N1CCC(CCCCCOc2ccc(C(=O)N(C)C)cc2)CC1
InChIKey: BLGZCKKNXGGFSV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 404.55, ALogP 4.58, HBA 4, HBD 0, PSA 59.08, QED 0.57
Compound (SMILES): CCOc1nc(C)ccc1C(N)=O
InChIKey: BGFJJMOLGJVZCJ-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT at 30 uM preincubated for 30 mins followed by nicotinamide substrate and SAM addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 180.21, ALogP 0.89, HBA 3, HBD 1, PSA 65.21, QED 0.75
Compound (SMILES): CC(=O)Oc1[nH]c2ccccc2c1-c1ccc(C)cc1
InChIKey: PEWUZJBZSZNFRJ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human His-tagged AK using [2,8-3H]-adenosine as substrate after 20 mins by microbeta counting method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 265.31, ALogP 4.07, HBA 2, HBD 1, PSA 42.09, QED 0.71
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CC(C)C6)n3)nc2)CC1
InChIKey: ZZBUMHLUAAJMOY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 504.59, ALogP 4.24, HBA 8, HBD 1, PSA 75, QED 0.42
Compound (SMILES): CC(C)n1cc(NC(=O)c2ccc(Nc3ccc4ccccc4c3)cc2)c(=O)n(CC(=O)N[C@H]2CC(=O)OC2O)c1=O
InChIKey: NZXOJGKUECLHSY-QASNXKAYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at Km after 20 mins by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 571.59, ALogP 2.49, HBA 10, HBD 4, PSA 160.76, QED 0.23
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CC[C@H]21
InChIKey: BWTYCMYHBBZDDQ-IZIIKQMZSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 502.49, ALogP 4.92, HBA 4, HBD 1, PSA 87.15, QED 0.58
Compound (SMILES): CC(C)NC1=CC(=O)C(c2ccccc2)=C(CC(=O)NCc2ccc(C(=N)N)cc2)C1=O
InChIKey: AMMVTBYUYICSEJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using H-D-phenylalanyl-L-pipecolyl-L-arginine-p-nitroaniline dihydrochloride as substrate after 60 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.51, ALogP 2.46, HBA 5, HBD 4, PSA 125.14, QED 0.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@]1(C)CCCC=CCCC[C@@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(C)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1)[C@@H](C)CC)C(N)=O
InChIKey: ZYDAFJIWJSHZGB-AHSPYXSFSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant Leishmania infantum trypanothione reductase using T[S]2 as substrate preincubated for 5 mins followed by substrate and NADPH addition measured for 1 hr
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 1444.83
Compound (SMILES): CC(C)COc1ccccc1CNC(=O)c1c2c(c(Cl)n1C)CCC(C)(C)C2
InChIKey: AKPBGOZQZZJVAV-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 402.97, ALogP 5.16, HBA 3, HBD 1, PSA 43.26, QED 0.72
Compound (SMILES): COc1cccc2cc(C(=O)NCNC(=O)CCN(O)C=O)oc12
InChIKey: LMTOPUVETJLCPW-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of recombinant human N-terminal 6His/flag-tagged BMP1 (121 to 721 residues) expressed in CHO cells using ((5-FAM)-ELIDQYDVQRDDSSDGSLED-K(5,6 TAMRA)-CONH2) as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.32, ALogP 0.48, HBA 6, HBD 3, PSA 121.11, QED 0.28
Compound (SMILES): O=C1C(F)CCCN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: HGOQBSRIJKOSDE-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 376.38, ALogP 3.39, HBA 3, HBD 1, PSA 45.47, QED 0.76