lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(=O)N1CCC(c2cc(C(=O)N3CCC(Oc4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: YDHXRLTVJSNRDQ-ARIINYJRSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 621.8, ALogP 4.02, HBA 7, HBD 2, PSA 86.38, QED 0.46
Compound (SMILES): CCCCC(C)(C)c1cc(OC)c(C2C=C(CO)C3CC2C3(C)C)c(OC)c1
InChIKey: REAOHZUTYXLMNM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]HU-243 from rat brain membrane CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 386.58, ALogP 5.85, HBA 3, HBD 1, PSA 38.69, QED 0.57
Compound (SMILES): O=C(CCCCCCNc1nc2ccccc2nc1-c1nc2ccccc2o1)NO
InChIKey: UPTYYNWPPBPUMA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 34.44 nM (pChEMBL 7.460000038146973)
Descriptors: MW 405.46, ALogP 4.31, HBA 7, HBD 3, PSA 113.17, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccn2)c2c(C)cc(-c3cccc(C(F)(F)F)c3)cc2C(=O)NO)cc1
InChIKey: HJPPIRCRVNMSQH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin)
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 571.58, ALogP 5.6, HBA 6, HBD 2, PSA 108.83, QED 0.21
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCCCCCCC(=O)NO)cc1
InChIKey: GAZWXVIVAKKMPK-QGOAFFKASA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant GST-tagged HDAC2 incubated for 20 mins by HDAC Glo assay
Measurement: IC50 = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 335.4, ALogP 2.38, HBA 5, HBD 3, PSA 100.02, QED 0.25
Compound (SMILES): C[C@H]1COCCN1c1cc(NC(=O)Cn2cc(-c3ccc(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIKey: FNUVMRFTQPUSRK-AWEZNQCLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells incubated for 2 days by luminescence based microplate reader analysis
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 551.99, ALogP 2.12, HBA 10, HBD 3, PSA 157.6, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)cc1
InChIKey: XTGQLLNXJPAVEA-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of human ALKBH2 (56 to 258 residues) expressed in Escherichia coli BL21 (DE3) Rosetta cells
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 320.33, ALogP 1.21, HBA 5, HBD 2, PSA 113.43, QED 0.87
Compound (SMILES): COc1ccc(OCc2nc(N)nc(Nc3ccc(C)c(Cl)c3)n2)cc1N1CCCC1=O
InChIKey: SRBGRAFJLREODI-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 31430 nM (pChEMBL 4.5)
Descriptors: MW 454.92, ALogP 3.87, HBA 8, HBD 2, PSA 115.49, QED 0.55
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C(C)(C)N(C)C)c1ncc(-c2cc3ccccc3nc2OC)o1
InChIKey: AOFDLXVBRYIAGS-QHCPKHFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant his tagged HDAC1 expressed in baculovirus expression system using FLUOR DE LYS-SIRT1 as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by spectrophotometer based analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 494.64, ALogP 5.33, HBA 7, HBD 1, PSA 97.56, QED 0.32
Compound (SMILES): Cc1cnc2[nH]cc(C(=O)c3c(F)ccc(N[S+]([O-])C(C)C)c3F)c2c1
InChIKey: FMSNEHPREQTYLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) incubated for 1 hr by ELISA based luminescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 377.42, ALogP 3.86, HBA 4, HBD 2, PSA 80.84, QED 0.52
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)C4CCN(c5ccc(F)cc5)C4=O)cc3)ccnc2cc1OCCCCCCC(=O)NO
InChIKey: BLMPKINHBQAHPE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate pretreated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 26.97 nM (pChEMBL 7.570000171661377)
Descriptors: MW 630.67, ALogP 6, HBA 8, HBD 3, PSA 139.32, QED 0.07
Compound (SMILES): CCCC[C@H](C)[C@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1
InChIKey: VEELKRGSLCNVAR-AOTNVCFOSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of SOAT2 (unknown origin) expressed in CHO cells using [14C]oleic acid incubated for 6 hrs
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 487.64, ALogP 2.89, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): CC(C)c1c(-c2cnn(C3CCN(C(=O)CCl)CC3)c2)[nH]c2c(C#N)cnn2c1=O
InChIKey: UFTLGLOWZBFFND-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B in HEK293 cells by NanoBRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 427.9, ALogP 2.28, HBA 7, HBD 1, PSA 112.08, QED 0.64
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)[N-]C(=O)CCCCC3CCSS3)cc2)cc1.[Na+]
InChIKey: RNDSYJOBGICVGK-UHFFFAOYSA-M
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 569.7, ALogP 6.39, HBA 7, HBD 1, PSA 81.06, QED 0.24
Compound (SMILES): C[C@]12Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@@H]1C[C@@H](OC(=O)c1ccc(C#N)cc1)C[C@H]2OC(=O)c1ccc(C#N)cc1
InChIKey: CNOKDSBMZBPMBW-UNBVXKHDSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of SOAT2 (unknown origin) expressed in CHO cells using [14C]oleic acid incubated for 6 hrs
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 603.59, ALogP 4.49, HBA 11, HBD 1, PSA 172.74, QED 0.32
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccccc3)cc2)n1
InChIKey: RAJZEQSIULHTBW-LAUBAEHRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human N-terminal 6His-tagged IDH1 R132H mutant expressed in Escherichia coli Rosetta2 (DE3) assessed as effect on intracellular 2-HG level incubated for 60 mins in presence of alpha-ketoglutarate and NADPH by LC/MS/MS analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 402.5, ALogP 5.3, HBA 5, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): COCC(NC(=O)C1CCOCC1)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: ZTUXPKUNPNABDT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human USP21 using ubiquitin rhodamine 110 110 as substrate preincubated for 15 to 20 mins followed by enzyme addition and measured after 25 mins by fluorometric assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 449.49, ALogP 1.53, HBA 9, HBD 2, PSA 145.58, QED 0.43
Compound (SMILES): Cc1cc(Oc2ccc(S(=O)(=O)N(c3ccc(C(=O)O)c(O)c3)C3CCCC3)cc2)cc(C)c1Cl
InChIKey: CNSPAUQLEFAAPR-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-xL (unknown origin) assessed as inhibition constant
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 516.02, ALogP 6.29, HBA 5, HBD 2, PSA 104.14, QED 0.38
Compound (SMILES): COc1cc(Nc2nc(-c3nc(-c4ccccc4Cl)cs3)cs2)cc(OC)c1
InChIKey: AEAFALBSVDOECI-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 323.4 nM (pChEMBL 6.489999771118164)
Descriptors: MW 429.95, ALogP 6.35, HBA 7, HBD 1, PSA 56.27, QED 0.39
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3OCCN(C)C)c2C)c1
InChIKey: XIRSIGXLFLHAQR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 481.6, ALogP 4.08, HBA 8, HBD 1, PSA 90.74, QED 0.49
Compound (SMILES): Clc1cc(OCc2nnc3sc(Cc4ccccc4)nn23)c(Cl)cc1OCc1nnc2sc(Cc3ccccc3)nn12
InChIKey: IGQBWWZEXATRFR-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin) using Pyr-RTKR-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 635.56, ALogP 6.33, HBA 12, HBD 0, PSA 104.62, QED 0.17
Compound (SMILES): Cc1cccc(Cc2cc(C)n(C[C@H]3C[C@@H]3C#N)c(=O)c2)c1
InChIKey: AQDXOXTYCRPSFT-QZTJIDSGSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from His-tagged GluA2-AMPA receptor LBD (unknown origin) in presence of glutamate by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.38, ALogP 3.22, HBA 3, HBD 0, PSA 45.79, QED 0.87
Compound (SMILES): CN(C)CCCNC(=O)c1cc2cc(Nc3nccc(-c4cccnc4)n3)ccc2[nH]1
InChIKey: MVURTVYPVLYLSO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Binding affinity to Nur77 ligand binding domain (unknown origin) by fluorescence quenching assay
Measurement: Kd = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 415.5, ALogP 3.45, HBA 6, HBD 3, PSA 98.83, QED 0.38
Compound (SMILES): COc1cc(/C=C/c2nnc(-c3ccc(F)cc3)o2)ccc1O
InChIKey: NHZQTQJHVKGWNO-YCRREMRBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 0.479 nM (pChEMBL 9.319999694824219)
Descriptors: MW 312.3, ALogP 3.76, HBA 5, HBD 1, PSA 68.38, QED 0.79
Compound (SMILES): CNC(=S)N1N=C(c2ccccc2)CC1c1ccc(F)cc1
InChIKey: RANGWCKAMHCPHW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by spectrofluorimetric analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 313.4, ALogP 3.48, HBA 2, HBD 1, PSA 27.63, QED 0.86
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc2n(c1=O)C[C@@H]1C[C@H]2CN(C(=O)c2ccc3ccccc3c2)C1
InChIKey: PODWOVPWRPULPI-XXBNENTESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Competitive inhibition of human 20S constitutive proteosome beta5c subunit using Suc-LLVY-AMC as substrate measured after 10 mins by fluorescence based analysis
Measurement: Ki = 4602 nM (pChEMBL 5.340000152587891)
Descriptors: MW 508.58, ALogP 4.91, HBA 5, HBD 2, PSA 92.67, QED 0.41
Compound (SMILES): COc1ccc(-c2cnc(NC(=O)CCCCCCNC(=O)C(O)(O)C(F)(F)F)s2)cc1
InChIKey: LBYUKUIOYGHLJO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) incubated for 3 hrs by chemiluminescent assay
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 475.49, ALogP 3.07, HBA 7, HBD 4, PSA 120.78, QED 0.29
Compound (SMILES): Oc1cc(-c2ncc3c(N4CCCC5(CCO5)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(F)c(F)ccc2c1
InChIKey: WPBKOEMZXRETQS-VIZGZJEGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal His-tagged GDP-bound KRAS G12D mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS mediated nucleotide exchange preincubated for 2 hrs followed by addition of SOS protein and unlabeled GTP measured after 30 mins by Alphascreen assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 609.62, ALogP 5.68, HBA 8, HBD 1, PSA 83.84, QED 0.29
Compound (SMILES): CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](OC)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
InChIKey: KIUPVNMVKISNAG-DSBQABJBSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 500.61, ALogP 4.83, HBA 6, HBD 1, PSA 71.47, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12
InChIKey: HRNNGONZVJUBCF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 592.06, ALogP 6.2, HBA 5, HBD 2, PSA 74.49, QED 0.28
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C(Cc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WBRDFWVUFXXXKI-AEFDYNLKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 93.97 nM (pChEMBL 7.03000020980835)
Descriptors: MW 419.52, ALogP 5.38, HBA 4, HBD 0, PSA 77.28, QED 0.49
Compound (SMILES): CN1CCC(n2cc(Nc3nc(OC4(C)CC4)c4nc(-c5cn(C)nn5)ccc4n3)cn2)CC1
InChIKey: BFTGXVFAOCBNQR-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 460.55, ALogP 2.96, HBA 11, HBD 1, PSA 111.7, QED 0.46
Compound (SMILES): O=C(CCCc1ccc(I)cc1)NCCCCC(NC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O
InChIKey: OFSJPZMJFIILMS-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Mus musculus
UniProt: P07724
Assay: Binding affinity to mouse albumin
Measurement: Kd = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 776.58, ALogP 5.76, HBA 8, HBD 5, PSA 171.49, QED 0.07
Compound (SMILES): Cc1noc2c1-c1ccnc(N)c1C(c1ccc(Cl)cc1)=NC2
InChIKey: IIRKIVCLTXICLY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated ligand incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 324.77, ALogP 3.63, HBA 5, HBD 1, PSA 77.3, QED 0.74
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(Cc3ccc(C(=O)O)cc3)C2=O)ccc1OCc1ccccc1
InChIKey: YUVXDRGIWJVKCP-UCQKPKSFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP (unknown origin)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 491.59, ALogP 5.37, HBA 6, HBD 1, PSA 76.07, QED 0.34
Compound (SMILES): C=CC(=O)N1CCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cc1ccc2OC
InChIKey: XJXDTLCWUFYVIB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR d746-750/T790M double mutant (unknown origin)
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 467.57, ALogP 5.94, HBA 6, HBD 1, PSA 72.28, QED 0.37
Compound (SMILES): O=C1CCc2cc(OCCN3CCC[C@@H]3c3cccc(F)c3)ccc2N1
InChIKey: ZHGIASFMHGIOQA-HXUWFJFHSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 in human WM266-4 cells incubated for 60 mins using BODIPY-aminoacetaldehyde as substrate in presence of ALDEFLUOR assay buffer by Hoechst 33342 staining based cell Insight fluorescent microscopic anlaysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 354.43, ALogP 3.93, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)O)c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)O)cc(OCCOc3cc(-c4oc5cc(OS(=O)(=O)[O-])cc(OCCOc6cc(OS(=O)(=O)[O-])cc7oc(-c8ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c8)c(OS(=O)(=O)[O-])c(=O)c67)c5c(=O)c4OS(=O)(=O)[O-])ccc3OS(=O)(=O)[O-])c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[NaH]
InChIKey: IFEXYZXEVCTAKO-UHFFFAOYSA-E
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Binding affinity to human coagulation factor XIIIa by Spectrofluorometric assay
Measurement: Kd = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1839.49
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(C4CCCCCC4)c3n2)CC1
InChIKey: NIVRVOZNYYXNJT-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 419.55, ALogP 2.52, HBA 7, HBD 1, PSA 97.19, QED 0.77
Compound (SMILES): COc1ccc(-n2nc3c4ccc(Cl)cc4[nH]cc-3c2=O)cc1
InChIKey: LVMSZSVYUVIMDR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha6-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under less potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 325.75, ALogP 3.48, HBA 4, HBD 1, PSA 59.91, QED 0.61
Compound (SMILES): COc1ccccc1-n1cc(C#N)c2ncnc(N3CCN(Cc4ccccc4)CC3)c21
InChIKey: ORLUZZMIGGWQRW-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human NCI-H69AR cells incubated for 180 mins in presence of daunorubicin by flow cytometry analysis
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 424.51, ALogP 3.62, HBA 7, HBD 0, PSA 70.21, QED 0.49
Compound (SMILES): C[n+]1nn(-c2ccc(-c3nc(CCc4ccc(-c5ccccc5)cc4)cs3)c(OCCN3CCNC3=O)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: DRUJOKCPVUXITN-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Disruption of HIS-FLAG-tagged recombinant Leishmania infantum TryR dimerization expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 16 hrs by ELISA analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 622.82, ALogP 4.96, HBA 7, HBD 2, PSA 102.18, QED 0.13
Compound (SMILES): C[C@@H]1[C@@H]2Cc3cc(I)c(O)cc3[C@]1(C)CCN2Cc1ccccc1
InChIKey: QNODZGKKBDKGDM-XWRIVVANSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes assessed as inhibition constant presence of dextrallorphan
Measurement: Ki = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 433.33, ALogP 4.72, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): Fc1ccc(OC[C@@H]2CN(Cc3ccc4[nH]cnc4c3)CCO2)cc1F
InChIKey: MSYCGACUZCZLFO-HNNXBMFYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 359.38, ALogP 3.12, HBA 4, HBD 1, PSA 50.38, QED 0.76
Compound (SMILES): O=C(Nc1cncc(-c2cccc(F)c2F)c1)c1ccnc(NC(=O)C2CCC(F)(F)C2)c1
InChIKey: JAZBHABYAFZEPR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 458.42, ALogP 5.05, HBA 4, HBD 2, PSA 83.98, QED 0.52
Compound (SMILES): COC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2OC)nc1-c1cn(C)c2ccccc12
InChIKey: RKOUWTODJFUNPG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 15 mins by HTRF assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 486.58, ALogP 3.93, HBA 9, HBD 1, PSA 84.75, QED 0.41
Compound (SMILES): O=C(Nc1cccnc1)c1ccnn2cc(-c3ccccc3)nc12
InChIKey: UVTJZQHSPPYGDG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 315.34, ALogP 3.04, HBA 5, HBD 1, PSA 72.18, QED 0.63
Compound (SMILES): Cc1ccncc1-c1ccnc2c1cnn2-c1ncccc1Cl
InChIKey: XSZOGQOVXHKJMP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 16680 nM (pChEMBL 4.78000020980835)
Descriptors: MW 321.77, ALogP 3.84, HBA 5, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H]1OC(c2ccccc2C(F)(F)F)OC[C@H]1O.[Cl-]
InChIKey: GLSDNUJQELGGOA-NJJBDQDQSA-M
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of maltase in rat small intestinal brush border membrane vesicles using maltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 441.44, ALogP -0.44, HBA 7, HBD 5, PSA 119.61, QED 0.39
Compound (SMILES): COCCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: UOFKPXJMZQVPLP-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 518.62, ALogP 2.35, HBA 11, HBD 2, PSA 113.57, QED 0.36
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)N(C)C)ccn1
InChIKey: VHKSSHRSJGZQOV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin ) by Alphascreen assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 335.45, ALogP 0.28, HBA 5, HBD 1, PSA 68.78, QED 0.7
Compound (SMILES): CC(C)n1c2c(=O)c(-c3ccc(F)cc3)cc(=O)c2c2c(=O)c3ccccc3c21
InChIKey: YIRCMVHKWGGAHX-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of CDC25C (unknown origin)
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 385.39, ALogP 4.29, HBA 4, HBD 0, PSA 56.14, QED 0.46
Compound (SMILES): C[C@H]1Nc2ccc3ncc(n3n2)C(=O)NC2(CCC2)COc2ccc(F)cc21
InChIKey: ZPEYQGDXQYQUGL-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1202R mutant (unknown origin)
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 381.41, ALogP 3.09, HBA 6, HBD 2, PSA 80.55, QED 0.63
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: UDRDNZQEHZCEMH-PFBDATDESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of recombinant human APJ receptor expressed in rat Chem-5 cells assessed as increase in Ca2+ mobilization by FLIPR Calcium 6-QF fluorescent dye based assay
Measurement: EC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 2227.5
Compound (SMILES): C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)CC2)cc1
InChIKey: FMQKBLFJHXUHMS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human his tagged USP7 (208 to 560 residues) expressed in insect sf9 cells using monoubiquitinated ubiquitin-rhodamine as substrate assessed as dissociation constant incubated for 1 hrs by fluorescence based assay
Measurement: Kd = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 628.69, ALogP 3.94, HBA 9, HBD 2, PSA 139.42, QED 0.27
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3C2CC2)cc1Cl
InChIKey: MGIMWKFPAGQBGU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.76, ALogP 3.57, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): CCN(CC)c1ccc(/C=C2\C(=O)N(c3ccccc3)C(=S)N2C)cc1
InChIKey: GTSMAEYGRDFLDK-XDJHFCHBSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 365.5, ALogP 4.14, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): CCCOC(c1ccccc1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIKey: ODVQLXVRAUDBCL-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma Kallikrein Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., West Chester, Ohio, USA). In these experiments, 2 nM kallikrein (Enzyme Research Laboratories, South Bend, Ind., USA) was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader (Winooski, Vt., USA). Data were analyzed using SigmaPlot software (Systat Software, Inc., San Jose, Calif., USA) (Four Parameter Logistic Curve). Ki values for the inhibitors were determined using the Cheng-Prusoff equation (Biochem. Pharmacol. 1973, 22, 3099).
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 508.54, ALogP 6.12, HBA 5, HBD 2, PSA 82.17, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cn3c(c2-c2ccc(Cl)cc2)CCC3)cc1
InChIKey: PFNOXWNLYORGBO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 371.89, ALogP 4.83, HBA 3, HBD 0, PSA 39.07, QED 0.66
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: FJZLYGDCIBSPGQ-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to recombinant hexahistidine tagged human MT-SP1 (596 to 855 residues) expressed in Escherichia coli BL21 gold (DE3) cells using Boc-Leu-Arg-Arg-AMC as substrate by ITC analysis
Measurement: Kd = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 480.53, ALogP 4.92, HBA 6, HBD 6, PSA 177.3, QED 0.15
Compound (SMILES): Nc1ncc(-c2cc(C3CC3)cc(N3C[C@@H]4C[C@H]3CO4)n2)nc1OC(F)F
InChIKey: GIRIQGHXPJDILQ-RYUDHWBXSA-N
Target: Mitogen-activated protein kinase kinase kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O43283
Assay: Inhibition of recombinant N-terminal GST-tagged human LZK (9 to 114 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 375.38, ALogP 2.58, HBA 7, HBD 1, PSA 86.39, QED 0.86
Compound (SMILES): COCC(NC(=O)c1ccccc1)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: AJEVBUJADPHFFP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human USP21 using ubiquitin rhodamine 110 110 as substrate preincubated for 15 to 20 mins followed by enzyme addition and measured after 25 mins by fluorometric assay
Measurement: IC50 > 20150 nM (pChEMBL 4.696000099182129)
Descriptors: MW 441.47, ALogP 2.42, HBA 8, HBD 2, PSA 136.35, QED 0.38
Compound (SMILES): Clc1ccc(-c2[nH]ncc2-c2ccncn2)cc1
InChIKey: CSSUHQZFWVQCSA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 256.7, ALogP 3.19, HBA 3, HBD 1, PSA 54.46, QED 0.77
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nc(N)c(Sc4cccnc4C(F)(F)F)c(=O)n3O)CC2)[C@@H]1N
InChIKey: SGJYZGIWNQUCGV-GXFFZTMASA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 472.49, ALogP 1.96, HBA 10, HBD 3, PSA 132.52, QED 0.57
Compound (SMILES): CN1CCc2cc(Nc3ncc4c(=O)n(C5C=CCCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)ccc2C1
InChIKey: NHBSXIGAYOREOT-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 511.63, ALogP 4.22, HBA 9, HBD 2, PSA 101.1, QED 0.39
Compound (SMILES): CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: NUPLHQVECFWOTQ-HMMYKYKNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) by colorimetric assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 436.48, ALogP 0.17, HBA 8, HBD 3, PSA 177.38, QED 0.56
Compound (SMILES): Nc1ccc2[nH]c3c(c2c1)CCn1c-3nc2ccccc2c1=O
InChIKey: ROZJKNASHFBEGF-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 302.34, ALogP 2.68, HBA 4, HBD 2, PSA 76.7, QED 0.49
Compound (SMILES): C[C@H]1Nc2ccc3ncc(n3n2)C(=O)NCCOc2ccc(F)cc21
InChIKey: MRIINUNMFKXCIQ-SNVBAGLBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1202R mutant (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 341.35, ALogP 2.16, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): O=C1CS/C(=N/c2nnc(-c3ccccc3O)s2)N1
InChIKey: AGIBPZYIAPZKDH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin)
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 292.35, ALogP 1.76, HBA 7, HBD 2, PSA 87.47, QED 0.88
Compound (SMILES): CN(C)CC1CN(C(=O)Cc2ccc(OC(F)(F)F)cc2)CCC1(O)c1cccc(O)c1
InChIKey: BAGLDFCFYIPXQM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 333.3 nM (pChEMBL 6.480000019073486)
Descriptors: MW 452.47, ALogP 3.13, HBA 5, HBD 2, PSA 73.24, QED 0.7
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n([C@@H]5C=CCCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: JJEGWIJBJXWVDU-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 540.67, ALogP 3.98, HBA 10, HBD 2, PSA 104.34, QED 0.35
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccc(Nc3ccnc4ccccc34)cc2)cc1)OCc1ccccc1
InChIKey: IYMVVPRGHKLCCF-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of human recombinant DNMT3A (214 to 912 residues)expressed in Sf9 insect cells using lambda DNA as substrate by scintillation/filter plate assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 488.55, ALogP 6.98, HBA 5, HBD 3, PSA 92.35, QED 0.23
Compound (SMILES): NC[C@@H](c1ccccc1)N1CCc2c(-c3cccnc3)csc2C1=O
InChIKey: XFQSGUURGVJNCH-SFHVURJKSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV fused human DHPS expressed in Escherichia coli BL21 (DE3) incubated for 120 mins in the presence of 250 uM NAD+ by radiometric assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 349.46, ALogP 3.51, HBA 4, HBD 1, PSA 59.22, QED 0.78
Compound (SMILES): Cc1cc(=O)c2c(c1=O)c1c(=O)c3ccccc3c1n2C(C)C
InChIKey: JTIHTJNJCDOGLQ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of CDC25C (unknown origin)
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.33, ALogP 2.79, HBA 4, HBD 0, PSA 56.14, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5cccc(Cl)c5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: HJPSFWPXHJNVGU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 571.09, ALogP 4.34, HBA 10, HBD 2, PSA 104.34, QED 0.31
Compound (SMILES): Cc1ccc2c(=O)[nH]c(-c3ccc([C@@](C)(O)CO)cc3)cn12
InChIKey: AOMPHWKJTUPEOB-KRWDZBQOSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 298.34, ALogP 1.8, HBA 4, HBD 3, PSA 77.73, QED 0.69
Compound (SMILES): Fc1ccc(CN2CCCC23CCN(Cc2cn4ccccc4n2)C3)cc1F
InChIKey: MZEWTMVKHJXAGJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 382.46, ALogP 3.85, HBA 4, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)ccc2N2C[C@H]3C[C@@H]2CN3)n1
InChIKey: JKHBVOCOHYSWTQ-HUUCEWRRSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition of SLP76 phosphorylation by measuring inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 437.45, ALogP 3.23, HBA 6, HBD 2, PSA 79.38, QED 0.64
Compound (SMILES): c1cncc(C[C@@H]2[C@@H](Oc3ccc4ccccc4n3)C3CCN2CC3)c1
InChIKey: CAYMRNQWSQYOLB-IRLDBZIGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 345.45, ALogP 3.71, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CC1(C)Cn2c(CC(=O)O)c(-c3ccc(Cl)cc3)c(-c3ccccc3)c2C1=O
InChIKey: HXFGFGZDOOZLTH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 393.87, ALogP 5.33, HBA 3, HBD 1, PSA 59.3, QED 0.65
Compound (SMILES): COc1cccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)n1
InChIKey: QWJHDFPZYMYNPX-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human blood assessed as reduction of IL-2 stimulated STAT phosphorylation preincubated for 30 mins followed by IL-2 stimulation for 15 mins by flow cytometry method
Measurement: IC50 = 2169 nM (pChEMBL 5.659999847412109)
Descriptors: MW 369.81, ALogP 3.72, HBA 6, HBD 3, PSA 102.16, QED 0.61
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(N(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc21
InChIKey: BIKNVGUTLNWXJC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 612.6, ALogP 4.27, HBA 10, HBD 0, PSA 191.25, QED 0.2
Compound (SMILES): COc1ccc2c(c1)c(=O)c1ccccc1n2CCCCCCn1cc(CO[C@H]2C[C@H](O)[C@@H](CO)O2)nn1
InChIKey: AFCVZSDIZYSANN-OYUWMTPXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by ellman's method
Measurement: IC50 = 35430 nM (pChEMBL 4.449999809265137)
Descriptors: MW 522.6, ALogP 3, HBA 10, HBD 2, PSA 120.86, QED 0.22
Compound (SMILES): [N-]=[N+]=Nc1ccc(/C=C/c2ccc(N=[N+]=[N-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIKey: HYYYTIDWAIQGHI-SEPHDYHBSA-L
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin) using labeled 100-ss DNA as substrate assessed as reduction in DNA D-loop formation by [gamma-32P]ATP based scintillation counter method
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 422.4, ALogP 4.23, HBA 6, HBD 2, PSA 206.26, QED 0.23
Compound (SMILES): COc1ccccc1-n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4(C)C)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: NGQGJGXHPKUCEQ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 551.65, ALogP 4.33, HBA 10, HBD 3, PSA 119.12, QED 0.29
Compound (SMILES): CCn1c(Cn2cc(-c3ccccc3)nn2)nn(CN2CCN(Cn3nc(Cn4cc(-c5ccccc5)nn4)n(CC)c3=S)CC2)c1=S
InChIKey: ITLNEOSGHAJOIA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 using Ac-PLG-[2-mercapto-4-methyl pentanoyl]-LG-OC2H5 as chromogenic substrate incubated for 60 mins by colorimetric assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 682.89, ALogP 4.03, HBA 16, HBD 0, PSA 113.4, QED 0.18
Compound (SMILES): COc1ccc(-c2ccncc2NC(=O)c2ccnc(NC(=O)C3CC3)c2)cc1
InChIKey: CSJHKAPXYLZAOS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GST tagged GSK-3alpha (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 388.43, ALogP 3.75, HBA 5, HBD 2, PSA 93.21, QED 0.67
Compound (SMILES): CCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
InChIKey: OEBTWRYFDAUETA-ZMBIFBSDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against recombinant human H1 receptor expressed in CHO cells incubated for 30 mins by FLIPR analysis
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 467.01, ALogP 4.02, HBA 5, HBD 1, PSA 67.23, QED 0.52
Compound (SMILES): CCn1c(=O)c2ccnn2c2cc(N)c(C(=O)NCc3cncnc3)cc21
InChIKey: KFIKODBQLOMHNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 363.38, ALogP 0.97, HBA 8, HBD 2, PSA 120.2, QED 0.52
Compound (SMILES): CC(C)(C#N)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: MLQMADMRTHXHAM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 306.36, ALogP 3.35, HBA 3, HBD 1, PSA 64.33, QED 0.93
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(CC)c(OC)c4)nn32)CC1
InChIKey: LBCWQLSBINGIBS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.57, ALogP 3.01, HBA 7, HBD 2, PSA 111.71, QED 0.61
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3cccc(C(F)(F)F)c3)n2)cc(N2CCCC2=O)c1
InChIKey: KOYDKGKUPLDTLA-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 486.5, ALogP 4.14, HBA 7, HBD 2, PSA 106.26, QED 0.49
Compound (SMILES): CC(C)CN(c1ccc(C#N)cc1)S(=O)(=O)c1ccc2c(c1)C(O)CC(C1CCOCC1)O2
InChIKey: PJPJJBJFQJJXGC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 470.59, ALogP 4.02, HBA 6, HBD 1, PSA 99.86, QED 0.68
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCc2ccc(OC(F)(F)F)cc2COc2ccccc2CNC(=N)NC1=O
InChIKey: RVQWXYUBSZSICC-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human CHIT1 using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay relative to control
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 648.73, ALogP 4.94, HBA 6, HBD 7, PSA 163.69, QED 0.11
Compound (SMILES): Cc1c(COC(C)(C)C(=O)NCc2ccc(C(=O)O)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CTJSGOVQEXDBFJ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor by FLIPR analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 586.9, ALogP 7.12, HBA 5, HBD 2, PSA 93.45, QED 0.22
Compound (SMILES): Cc1c(F)ccc2c1C(=O)c1nc(C#N)c(C#N)nc1-2
InChIKey: JOFROBLKRLDROB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of human USP8 using Ub-AMC as substrate
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 264.22, ALogP 1.88, HBA 5, HBD 0, PSA 90.43, QED 0.62
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2ccc(C)c(C)c2)cc1Cl
InChIKey: VIEDAQPHYCXCCP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.85, ALogP 4.84, HBA 6, HBD 1, PSA 64.86, QED 0.55
Compound (SMILES): CN(C)c1ccc(C(=O)NNCC2CCCC2)cc1
InChIKey: LJBJHPWKSLDVNC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using acetylated 7-amino-4-methylcoumarin (AMC) as peptide substrate measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 261.37, ALogP 2.18, HBA 3, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): COc1ncc(CNC(=O)c2sc3nnc(C)c(C)c3c2N)cc1F
InChIKey: HPEAJSMOFIFRFJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulator activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 in presence of EC20 concentration of acetylcholine by calcium mobilization assay
Measurement: EC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 361.4, ALogP 2.36, HBA 7, HBD 2, PSA 103.02, QED 0.74
Compound (SMILES): Cc1cc2c(ccn2-c2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)cc1O
InChIKey: GQJZOTUABXERSK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human THRbeta transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 > 3700 nM (pChEMBL 5.432000160217285)
Descriptors: MW 428.24, ALogP 3.06, HBA 7, HBD 2, PSA 116.7, QED 0.51
Compound (SMILES): COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CC1
InChIKey: HVQFRZHUCLHYKM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 414.53, ALogP 3.8, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCc3ccc(F)cc3)cc1n2CCCc1ccccc1.[Br-]
InChIKey: VAEDWPRHZUZXDX-UHFFFAOYSA-M
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin)
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 515.65, ALogP 7.79, HBA 2, HBD 0, PSA 18.04, QED 0.18
Compound (SMILES): C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)CCN1C(=O)Cn1cnc(C#N)n1
InChIKey: VHVGKVIQUSMBPM-SNVBAGLBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 531.45, ALogP 2.84, HBA 10, HBD 0, PSA 116.72, QED 0.47