lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc(C23CC(Nc4nc(Oc5cccc(Cl)c5)n(C(C)C)n4)(C2)C3)o1
InChIKey: MXHDDQMKDNLNRY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 400.87, ALogP 4.28, HBA 8, HBD 1, PSA 90.89, QED 0.66
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C3CCCCC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: UIDMHMNKHAKPDY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 489.65, ALogP 6.03, HBA 9, HBD 1, PSA 82.68, QED 0.36
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C3CCOC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: BEQGSOVGFACSGG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 477.59, ALogP 4.49, HBA 10, HBD 1, PSA 91.91, QED 0.44
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1C(C)(O)CC2c1ccc(F)cc1
InChIKey: VZFDGCDPRGKJRJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 475.53, ALogP 4.04, HBA 9, HBD 3, PSA 110.01, QED 0.38
Compound (SMILES): Cc1nnc(C23CC(Nc4nc(Oc5cccc(Cl)c5)n(C(C)C)n4)(C2)C3)o1
InChIKey: MXHDDQMKDNLNRY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 400.87, ALogP 4.28, HBA 8, HBD 1, PSA 90.89, QED 0.66
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C3CCCCC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: UIDMHMNKHAKPDY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 489.65, ALogP 6.03, HBA 9, HBD 1, PSA 82.68, QED 0.36
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C3CCOC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: BEQGSOVGFACSGG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 477.59, ALogP 4.49, HBA 10, HBD 1, PSA 91.91, QED 0.44
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1C(C)(O)CC2c1ccc(F)cc1
InChIKey: VZFDGCDPRGKJRJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 475.53, ALogP 4.04, HBA 9, HBD 3, PSA 110.01, QED 0.38
Compound (SMILES): Cc1nnc(C23CC(Nc4nc(Oc5cccc(Cl)c5)n(C(C)C)n4)(C2)C3)o1
InChIKey: MXHDDQMKDNLNRY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 400.87, ALogP 4.28, HBA 8, HBD 1, PSA 90.89, QED 0.66
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C3CCCCC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: UIDMHMNKHAKPDY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 489.65, ALogP 6.03, HBA 9, HBD 1, PSA 82.68, QED 0.36
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C3CCOC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: BEQGSOVGFACSGG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 477.59, ALogP 4.49, HBA 10, HBD 1, PSA 91.91, QED 0.44
Compound (SMILES): NC(=O)c1ccc(-c2ccnc(N)c2)cc1
InChIKey: IWUZKZLLGSTRCZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 213.24, ALogP 1.43, HBA 3, HBD 2, PSA 82, QED 0.79
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(Nc4cccnc4)nc3)c(O)cc2Br)C1=O
InChIKey: MQWFHTAPXWZLFD-FXBPXSCXSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 514.36, ALogP 4.33, HBA 9, HBD 2, PSA 117.54, QED 0.46
Compound (SMILES): COc1cnc(-c2ncccn2)nc1NC(C)C
InChIKey: WQENZGCWEFQPTJ-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 245.29, ALogP 1.76, HBA 6, HBD 1, PSA 72.82, QED 0.88
Compound (SMILES): CCc1sc2ncnc(N[C@H](Cc3ccccc3OCCN3CCN(C)CC3)C(=O)O)c2c1-c1cccc(Cl)c1C
InChIKey: BNEPHKHHSLGKJV-XMMPIXPASA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 594.18, ALogP 5.62, HBA 8, HBD 2, PSA 90.82, QED 0.23
Compound (SMILES): O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: LAGUDYUGRSQDKS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in human U2OS cells co-transfected with beta-arrestin-2 assessed as increase in beta-arrestin-2 recruitment after 90 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.73, ALogP 5.13, HBA 3, HBD 1, PSA 41.03, QED 0.65
Compound (SMILES): C[C@@]12CC[C@H](O)CC1=C(O)C(=O)c1cc3c(cc12)C(=O)C1=C(C3=O)S(=O)(=O)CCN1
InChIKey: IYBZBAXHTAZAJZ-FPVGNUTFSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli assessed as reduction in formation of kynurenine using L-tryptophan as substrate by methylene blue staining based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.45, ALogP 1.11, HBA 8, HBD 3, PSA 137.84, QED 0.56
Compound (SMILES): Cc1c(C(=O)NCc2cccnc2)cnn1-c1ccc(Cl)cc1
InChIKey: VPAHKMUBUZAORL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 326.79, ALogP 3.16, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCc1cccc(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)c1F
InChIKey: UOKLCYOQJHJQQX-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 372.42, ALogP 3.16, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CC1=C(c2cccc(O)c2)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
InChIKey: KJAAPZIFCQQQKX-MUUNZHRXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 461.53, ALogP 5.44, HBA 5, HBD 2, PSA 62.16, QED 0.49
Compound (SMILES): COC(=O)CNCc1cc(C(=O)Nc2cccc(-c3ccccc3)c2C)c2nncn2c1
InChIKey: KAMXKZUDJMVJNB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.48, ALogP 3.22, HBA 7, HBD 2, PSA 97.62, QED 0.44
Compound (SMILES): CC1(c2ccc(NS(=O)(=O)C(F)(F)F)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O
InChIKey: UTMVVFLBXNFGES-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 491.39, ALogP 2.88, HBA 5, HBD 2, PSA 112.65, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)c(C)c2)ncc1C(=O)Nc1c(C)cccc1Cl
InChIKey: AZXXSZKLRYRVGQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 611.15, ALogP 6.36, HBA 8, HBD 4, PSA 114.52, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc(C(=O)N3CCNCC3)o2)cc1
InChIKey: GPYPYCBSNFFZGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins by phenol red staining-based stopped flow CO2 hydrase assay
Measurement: Ki = 108.7 nM (pChEMBL 6.960000038146973)
Descriptors: MW 336.37, ALogP 0.03, HBA 6, HBD 2, PSA 118.53, QED 0.82
Compound (SMILES): CN1C/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)O)CC1=O
InChIKey: VANZETYGPYBBAA-OPWIFKSFSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 0.05 nM biotin-Bim by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 581.11, ALogP 3.89, HBA 6, HBD 3, PSA 110.54, QED 0.44
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccc(-c4cncnc4)cc3)nn2)cc1
InChIKey: JYLMIXWMBBGQSD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 11.06 nM (pChEMBL 7.960000038146973)
Descriptors: MW 327.39, ALogP 3.76, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): COc1cccc(-c2nc(N)nc3c2CCCC3C)c1
InChIKey: GXCHTBPCLXWHRK-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at recombinant human Gs-coupled H2 receptor expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 to 15 followed by forskolin-stimulation by Glo-sensor assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 269.35, ALogP 3.17, HBA 4, HBD 1, PSA 61.03, QED 0.91
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: HQLCARZKFUJPQE-ZHACJKMWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 assessed as conversion of arachidonic acid to 5-HPETE using arachidonic acid as substrate in presence of ATP by UV-vis spectrophotometry analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 393.42, ALogP 4.51, HBA 6, HBD 1, PSA 102.2, QED 0.29
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)c1
InChIKey: SBNQOEUPVOQHNU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of N-terminal biotinylated co-activator SRC1 box2 peptide recruitment measured after 30 mins by TR-FRET assay
Measurement: IC50 = 73900 nM (pChEMBL 4.130000114440918)
Descriptors: MW 486.83, ALogP 6.63, HBA 4, HBD 2, PSA 92.43, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3c(-c4nc(NC(=O)C5CC5)ncc4C)c[nH]c23)c(C)n1
InChIKey: JOMKOBKADOLODH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 (866 to 1154 residues) expressed in insect cells using FITC-labeled C6-KKHTDDGYMPMSPGVA-NH peptide as substrate after 10 mins in presence of 5 mM ATP by caliper mobility shift assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 440.51, ALogP 4.55, HBA 5, HBD 3, PSA 112.66, QED 0.42
Compound (SMILES): CN(CCn1cccn1)C(=O)c1ccc(-c2cccc(C(=O)NC3CCCCC3)c2)nc1
InChIKey: WHWMQARWVOOSFY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Competitive inhibition of N-terminal His-tagged human recombinant sEH expressed in insect Sf21 cells using Epoxy Fluor 7 as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by fluorescent intensity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 431.54, ALogP 3.78, HBA 5, HBD 1, PSA 80.12, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: DCHRTHMIHVEUAK-VVMSXERCSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 3772.31
Compound (SMILES): Nc1ncnc2ccc(N(CC#CC(O)c3nccn3CCO)c3c(Cl)cccc3Cl)cc12
InChIKey: KXZODJIBRQLSPO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human DOTL1 (2 to 416 residues)-mediated methylation of nucleosome preincubated for 30 mins followed by addition of S-[methyl-3H-] adenosyl-L-methionine and nucleosome measured after 180 mins by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 483.36, ALogP 3.58, HBA 8, HBD 3, PSA 113.32, QED 0.36
Compound (SMILES): Cc1noc(C)c1-c1cc(-c2c(C3CC3)n[nH]c2C)c2[nH]c(C3CC3)nc2c1
InChIKey: MHCNUSUVPSSPQA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotin-labelled tetra-acetylated Histone H4 peptide binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain2 after 60 mins by HTRF assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 373.46, ALogP 5.29, HBA 4, HBD 2, PSA 83.39, QED 0.51
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)n1cc(C2=CCNCC2)c2cc(Cl)ccc21
InChIKey: JBCZWOSMCMDNNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells by microbeta liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 423.93, ALogP 4.46, HBA 5, HBD 1, PSA 63.99, QED 0.53
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nc4[nH]nc(-c5ccncc5)c4c(=O)n3C)CC2)[C@@H]1N
InChIKey: UJQCIAXBNGUOIB-BLLLJJGKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 395.47, ALogP 1.05, HBA 8, HBD 2, PSA 114.95, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CC(=O)Nc1ccc(CN2CCOCC2)cc1
InChIKey: RQQYOMGSQKMWMD-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 317.43, ALogP 1.94, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cn1cnc(C(F)(F)F)c1
InChIKey: BSUFEZFKNNDUKO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 473.42, ALogP 2.9, HBA 9, HBD 2, PSA 122.11, QED 0.46
Compound (SMILES): O=C(Nc1cccc(OC[C@H]2CCCN2)n1)Nc1csc(-c2ccncc2)n1
InChIKey: KJAMWKJQNWQDRV-CQSZACIVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin) using histone-h1 as substrate measured after 10 mins in presence of [gamma33P]AT
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 396.48, ALogP 3.37, HBA 7, HBD 3, PSA 101.06, QED 0.59
Compound (SMILES): COCCn1cc(Nc2nc(Nc3ccccc3P(C)(C)=O)c3sccc3n2)cn1
InChIKey: ALDRWCDJPBGKHM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 154.2 nM (pChEMBL 6.809999942779541)
Descriptors: MW 442.49, ALogP 4.27, HBA 9, HBD 2, PSA 93.96, QED 0.39
Compound (SMILES): OCc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1F
InChIKey: RYSROEFRYJIMAE-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.48, ALogP 3.57, HBA 6, HBD 1, PSA 54.18, QED 0.75
Compound (SMILES): CN(Cc1cncnc1)S(=O)(=O)c1ccccc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1
InChIKey: XTXOJIBMCDCSSE-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 535.63, ALogP 5.14, HBA 8, HBD 1, PSA 105.9, QED 0.3
Compound (SMILES): N#Cc1c(/N=C/c2ccccc2)c(C(=O)Nc2ccc(Br)cc2)n2c1CCC2
InChIKey: GJDCXYCPFAYSCH-AFUMVMLFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid as substrate incubated for 2 mins by ELISA method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.31, ALogP 5.07, HBA 4, HBD 1, PSA 70.18, QED 0.58
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@@H]4CCCN4C(=O)c4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: CHGWMFLPDQNPFW-CURYNPBISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 353.27
Compound (SMILES): CCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: IFRPCXVNRIHJQG-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 438.55, ALogP 4.5, HBA 6, HBD 2, PSA 87.46, QED 0.57
Compound (SMILES): CCOC(=O)NCC(=O)NCCCCc1ccccc1
InChIKey: YLUCNFYNOFWQDG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 278.35, ALogP 1.87, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): Cc1cccc(CNCC2CCN(Cc3ccccc3Cl)CC2)c1
InChIKey: JFSVPTKSONMNBC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human DEF3-fused CXCR4 receptor expressed in HEK293T cells co-expressing DAN1-HA-Galphaq/i5 assessed as inhibition of CXCL12-induced IP3 accumulation after 90 mins in presence of [3H]-myo-inositol by scintillation counting analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.91, ALogP 4.65, HBA 2, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): Cc1cccc(Nc2ncnc3sc4c(c23)CCN(C)C4)c1
InChIKey: CPDFCACQTVVENT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 310.43, ALogP 3.73, HBA 5, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): S=c1nc(-c2ccc(Cl)cc2)cc(-c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)[nH]1
InChIKey: XKZFZDRNMFBOTH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 547.08, ALogP 8.56, HBA 5, HBD 1, PSA 55.73, QED 0.2
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)C(=O)OC3=O)c(C(=O)O)c1
InChIKey: ONXNGHVWQQTRFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 341.28, ALogP 1.96, HBA 6, HBD 2, PSA 119, QED 0.64
Compound (SMILES): COC(=O)[C@@]1(O)CC(=O)N(C)CC/C=C/[C@H](OC)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32
InChIKey: SLUUZAKLJSZISA-UJURJSCKSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 0.05 nM biotin-Bim by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 623.19, ALogP 5.02, HBA 7, HBD 1, PSA 88.54, QED 0.37
Compound (SMILES): COc1cc2ccccc2cc1Cn1cnc2sc3c(c2c1=O)CCC(NCc1cccnc1)C3
InChIKey: BWKVOBSKNFNNHP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of SIRT1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.61, ALogP 4.71, HBA 7, HBD 1, PSA 69.04, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Cl)nc(Nc3ccccc3)n2)cc1
InChIKey: WILMLGPZDCLMNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 219.3 nM (pChEMBL 6.659999847412109)
Descriptors: MW 419.85, ALogP 2.56, HBA 7, HBD 4, PSA 151.99, QED 0.5
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: YVNMXPBZTCKXSZ-ZCRCKUKRSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1766.08
Compound (SMILES): COc1cc(/C=C/C(=O)OC[C@H](C)CN(C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: LIKHRVMXMRBYQT-CTDFXDFQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MDCK-MDR1 cells assessed as increase in calcein-AM accumulation incubated for 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 575.66, ALogP 4.11, HBA 11, HBD 0, PSA 111.22, QED 0.15
Compound (SMILES): NC(=O)c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: SRMKBWXYOWWDPG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by ADP-Glo assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 365.37, ALogP 2.73, HBA 4, HBD 3, PSA 113.76, QED 0.64
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1cccc(Cl)c1F)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: NKOXERWKWUIWDO-DEOSSOPVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 4 hrs by Alexafluor-488 conjugate anti-rabbit antibody/Syto-64 staining based immunofluorescence analysis
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 510.02, ALogP 7.29, HBA 3, HBD 1, PSA 32.7, QED 0.36
Compound (SMILES): O=C(O)c1ccccc1N1CCN(C(=O)COc2ccc(C(F)(F)F)cc2)CC1
InChIKey: NQWMXGYWLMKDLA-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 408.38, ALogP 3.13, HBA 4, HBD 1, PSA 70.08, QED 0.82
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5cccc(C(F)(F)F)c5)c4)s3)cnc2C1=O
InChIKey: IUYXCZYVISRDNV-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin) assessed as reduction in perforin-mediated cell lysis in human Jurkat T cells incubated for 30 mins by 51Cr release based gamma counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 530.55, ALogP 5.28, HBA 6, HBD 1, PSA 92.26, QED 0.38
Compound (SMILES): CC(C)(O)COCC(C)(C)Nc1nc(-c2c[nH]nc2C(F)(F)F)nc2cnccc12
InChIKey: DPGFQGKHNLBSLC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 424.43, ALogP 3.41, HBA 7, HBD 3, PSA 108.84, QED 0.53
Compound (SMILES): Fc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3cc(Br)ccc3n2)cc1
InChIKey: LFBCZSIXDJJWRH-RUDMXATFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 471.37, ALogP 4.84, HBA 5, HBD 1, PSA 50.28, QED 0.5
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2C1=Cc1ccncc1
InChIKey: MOVFFFNGOAJMRV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.24, ALogP 2.48, HBA 4, HBD 1, PSA 85.13, QED 0.51
Compound (SMILES): CCCC(=O)Nc1cccc(NC(=O)COc2ccc3c(=O)ccoc3c2)c1
InChIKey: RGXKPLBORYGJAX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 1431 nM (pChEMBL 5.840000152587891)
Descriptors: MW 380.4, ALogP 3.55, HBA 5, HBD 2, PSA 97.64, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: SPANMHBXEACJSX-GMQUEFJLSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 3715.32
Compound (SMILES): COC[C@H](NC(=O)C(F)(F)c1ccccc1C(F)(F)F)C(=O)N1C[C@H](S(=O)(=O)Cc2ccc(OC)cc2)C[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: JQIQGUNWUYGSHH-OCFYOKIWSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 773.7, ALogP 3.79, HBA 8, HBD 2, PSA 148.18, QED 0.28
Compound (SMILES): CN(C)CCCn1ccnc1[C@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1
InChIKey: PBZVDKBZWLASJK-IBGZPJMESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) using PDC E1 as substrate measured after 30 mins by kinase-glo assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 379.51, ALogP 3.34, HBA 4, HBD 1, PSA 57.16, QED 0.71
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C
InChIKey: JDUDHCMELLMEFQ-QSZGHFEJSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2623.97
Compound (SMILES): Nc1nc(-c2ccc(Cl)c(C(=O)Nc3cc(C(=O)NCCCO)nn3-c3ccccc3)c2)c(F)cc1F
InChIKey: SDLGPBQIWBFVDW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant His-tagged human TRKA cytoplasmic domain (441 to 796 residues) expressed in baculovirus expression system using biotin labelled TK peptide preincubated for 20 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 8.23 nM (pChEMBL 8.09000015258789)
Descriptors: MW 526.93, ALogP 3.81, HBA 7, HBD 4, PSA 135.16, QED 0.26
Compound (SMILES): Nc1ncnc2c1c(SCCO)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: PPVHOSLXJQOZMA-XLPZGREQSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.45, ALogP -1.64, HBA 12, HBD 4, PSA 188.7, QED 0.39
Compound (SMILES): CCOC(=O)c1ccccc1Nc1c(Cl)cc(-c2c(C)noc2C)cc1Cl
InChIKey: DQBWPFCREBCEMT-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation using 39nt-m6 A-ssDNA and 2OG incubated for 2 hrs by non-denaturing polyacrylamide electrophoresis method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 405.28, ALogP 6.19, HBA 5, HBD 1, PSA 64.36, QED 0.51
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncccc1F)c1csc(CCNCc2nc3ccc(F)cc3[nH]2)n1
InChIKey: BAPAEWVFYYBBAH-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 2956 nM (pChEMBL 5.53000020980835)
Descriptors: MW 428.47, ALogP 2.95, HBA 6, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl.Cl
InChIKey: YEUXFGDNARDKIP-DBJQVROASA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in PPLS-HA-GPR88 CHO cells assessed as effect on forskolin-induced cAMP accumulation after 30 mins by Eu-cAMP tracer-based TR-FRET assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 459.59, ALogP 4.39, HBA 5, HBD 1, PSA 77.68, QED 0.49
Compound (SMILES): O=c1[nH]c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2c(=O)n1O
InChIKey: FZTXCIKDFJNCBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase expressed in Escherichia coli using DNA complexes containing 32P-labeled INT1ST and and non-labeled INT2
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 383.39, ALogP 1.88, HBA 6, HBD 3, PSA 121.26, QED 0.47
Compound (SMILES): C=C(c1ccc(OC)c(C#CCCC(=O)NO)c1)c1cc(OC)c(OC)c(OC)c1
InChIKey: AITXRYLEZNCOHP-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 after 30 mins using fluorogenic substrate by fluorimetric assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 411.45, ALogP 3.42, HBA 6, HBD 2, PSA 86.25, QED 0.39
Compound (SMILES): COc1cc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)cc(OC)c1
InChIKey: XHFLERACJVOSQW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 443.51, ALogP 3.69, HBA 7, HBD 2, PSA 104.29, QED 0.47
Compound (SMILES): O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(F)cc2)CC1)c1ccccc1F
InChIKey: OMUYNFBVOFFLNH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 581.05, ALogP 5.36, HBA 7, HBD 1, PSA 93.01, QED 0.29
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIKey: PUUYEKICOFIHQN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 410.26, ALogP 3.63, HBA 5, HBD 0, PSA 75.92, QED 0.56
Compound (SMILES): COc1ccc2nnc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)n2c1
InChIKey: RSPWRULZXAZJMI-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 404.39, ALogP 3.78, HBA 5, HBD 0, PSA 59.73, QED 0.67
Compound (SMILES): CSC1=C(SC)C(=O)c2ccccc2C1=O
InChIKey: YNEAIJHYQCGCSC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Binding affinity to MKK7 (unknown origin) expressed in HEK293 cells assessed as dissociation constant by kinomescan method
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 250.34, ALogP 3, HBA 4, HBD 0, PSA 34.14, QED 0.81
Compound (SMILES): O=C(NCc1ccncc1)c1cc(C(=O)c2c(Cl)cccc2Cl)c[nH]1
InChIKey: JGRNTCLTZVZXPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of recombinant N-terminal His-tagged human ERK5 (2 to 409 residues) co-expressed with GST-tagged human truncated MEK5DD lacking N-terminal 11 residues (13 to 448 residues) in Sf9 insect cells assessed as substrate peptide phosphorylation using (LVEPLTPSGEAPNQ(K-5FAM)-COOH as substrate incubated for 2 hrs by IMAP fluorescence polarisation assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 374.23, ALogP 3.88, HBA 3, HBD 2, PSA 74.85, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)NCCOCCOc1ccccc1-c1nnc(Nc2ccc(CC(N)=O)cc2F)c2ccsc12
InChIKey: NFCHONNVHGPRMI-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19357
Assay: Induction of GLUT4 translocation in rat L6-GLUT4myc differentiated myotube cells after 20 mins by chemiluminescent method
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 581.67, ALogP 5.19, HBA 9, HBD 3, PSA 137.69, QED 0.19
Compound (SMILES): FC(F)(F)c1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: IOYLGJPLAFEWGR-NSKAYECMSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 470.3, ALogP 6.94, HBA 5, HBD 0, PSA 38.89, QED 0.23
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: PPGWQXMYJWDRCX-XYUIJCRBSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1711
Compound (SMILES): CC1=C(C(=O)OC(C)C(F)(F)F)C(c2ccco2)NC(=O)N1
InChIKey: OWZMMDJVUCZIRN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant A2B receptor expressed in human HEK293 cell membranes incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 318.25, ALogP 2.4, HBA 4, HBD 2, PSA 80.57, QED 0.84
Compound (SMILES): O=S(=O)(Cc1cc(Cl)cc(Cl)c1)Nc1nnc(Cl)cc1O
InChIKey: KYDQAMUQFWXZMQ-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 368.63, ALogP 3.08, HBA 5, HBD 2, PSA 92.18, QED 0.86
Compound (SMILES): COC[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1[C@H]1COC(C)(C)O1
InChIKey: OCMHFVJVESMWPV-XKDHNPFTSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B RNA dependent RNA polymerase in HCV 1b Con1 infected in human Huh5-2 cells assessed as reduction in viral RNA replication measured after 3 days by luciferase reporter gene assay
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 505.65, ALogP 4.49, HBA 6, HBD 1, PSA 94.53, QED 0.56
Compound (SMILES): O=C(NCc1ncccc1F)c1csc(CCNCc2ccc3[nH]cnc3c2)n1
InChIKey: KYPLYDIUXWOHIS-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.48, ALogP 2.82, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): CC(C)Nc1sc(C(=O)c2ccc(Br)s2)c(N)c1C#N
InChIKey: UYDSKAABJRLOPY-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of recombinant human MELK expressed in Escherichia coli using ZIPtide as substrate measured after 0.5 hrs by ADP-Glo assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 370.3, ALogP 4.08, HBA 6, HBD 2, PSA 78.91, QED 0.8
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
InChIKey: GQPJFYDKFXUVEI-JOCAZGLTSA-N
Target: Dickkopf WNT-signaling pathway inhibitor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I0Z0
Assay: Inhibition of biotin-labeled rat recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4400.86
Compound (SMILES): CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCCCNC1=O
InChIKey: AGCBFHJAJXLEEK-ZEZDXWPOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 515.74, ALogP 4.42, HBA 4, HBD 4, PSA 107.53, QED 0.48