lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@H](CNCc1cc(=O)c2cc(F)ccc2[nH]1)c1cccs1
InChIKey: QJBYIOWPFNTIDL-MRXNPFEDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 332.4, ALogP 3.21, HBA 4, HBD 2, PSA 54.12, QED 0.73
Compound (SMILES): Nc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(C(F)(F)F)n1
InChIKey: HNRYNUKHVFSNKT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10 mins before S6 peptide substrate addition in presence of [33P]ATP and measured after 20 mins by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 404.33, ALogP 4.63, HBA 6, HBD 3, PSA 101.74, QED 0.43
Compound (SMILES): Cc1ccc2nc(CNCCCn3ccnc3)cc(O)c2c1
InChIKey: WZQGYSWXCRURTP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 296.37, ALogP 2.63, HBA 5, HBD 2, PSA 62.97, QED 0.69
Compound (SMILES): Cc1c[nH]c2nccc(Oc3ccc(Nc4ccnc(N)n4)cc3F)c12
InChIKey: XBHZTXNFMXRUGT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10 mins before S6 peptide substrate addition in presence of [33P]ATP and measured after 20 mins by scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 350.36, ALogP 3.92, HBA 6, HBD 3, PSA 101.74, QED 0.52
Compound (SMILES): O=c1cc(CN[C@@H]2COC3(CCCC3)C2)[nH]c2ccc(F)cc12
InChIKey: VQELIULWXLZOBO-AWEZNQCLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.38, ALogP 2.86, HBA 3, HBD 2, PSA 54.12, QED 0.92
Compound (SMILES): Cc1ccc2[nH]c(CNCC[C@@H]3CCCCO3)cc(=O)c2c1
InChIKey: KRMDEUKNWNOTNS-HNNXBMFYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 300.4, ALogP 2.89, HBA 3, HBD 2, PSA 54.12, QED 0.83
Compound (SMILES): CCC(=O)N1CCN(c2ccc(N3C(=O)CCc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIKey: ZFSIZIIEXBCBTN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) by drug competition for substrate binding based assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 609.65, ALogP 7.14, HBA 5, HBD 0, PSA 69.64, QED 0.22
Compound (SMILES): CC(C)C[C@H](CO)NCc1cc(=O)c2cc(F)ccc2[nH]1
InChIKey: PUYIITOKICVZRJ-CYBMUJFWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.35, ALogP 2.16, HBA 3, HBD 3, PSA 65.12, QED 0.76
Compound (SMILES): O=c1cc(CNCCCn2ccnn2)[nH]c2ccc(F)cc12
InChIKey: ALHOUHCNGRPVEB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.32, ALogP 1.44, HBA 5, HBD 2, PSA 75.6, QED 0.68
Compound (SMILES): Nc1nc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)cc(-c2ccncc2)n1
InChIKey: GKEVVTKMXYIPIS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10 mins before S6 peptide substrate addition in presence of [33P]ATP and measured after 20 mins by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.44, ALogP 5.34, HBA 7, HBD 2, PSA 98.84, QED 0.39
Compound (SMILES): Nc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(C2CCNCC2)n1
InChIKey: PHUDPIWWUSUDNL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10 mins before S6 peptide substrate addition in presence of [33P]ATP and measured after 20 mins by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.46, ALogP 4.08, HBA 7, HBD 4, PSA 113.77, QED 0.39
Compound (SMILES): CCCC[C@@H](NCc1cc(=O)c2cc(F)ccc2[nH]1)C(N)=O
InChIKey: RIWNEJNXKGPBLF-CQSZACIVSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.35, ALogP 1.8, HBA 3, HBD 3, PSA 87.98, QED 0.73
Compound (SMILES): O=c1cc(CNCCc2nc3c(s2)CCC3)[nH]c2ccc(F)cc12
InChIKey: XVKHRTZJGRUPKV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 343.43, ALogP 2.94, HBA 4, HBD 2, PSA 57.78, QED 0.7
Compound (SMILES): O=c1cc(CNCCCN2CCCC[C@H]2CO)[nH]c2ccc(F)cc12
InChIKey: HEBPQFWLBIFVDZ-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.43, ALogP 1.99, HBA 4, HBD 3, PSA 68.36, QED 0.67
Compound (SMILES): Cc1c[nH]c2nccc(Oc3ccc(Nc4cc(-c5ccncc5)nc(N)n4)cc3F)c12
InChIKey: HIXFPZKJMJLVBH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10 mins before S6 peptide substrate addition in presence of [33P]ATP and measured after 20 mins by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 427.44, ALogP 4.98, HBA 7, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): OCCn1cc(-c2cnc3nnn(Cc4cc5cccnc5cc4F)c3n2)cn1
InChIKey: RSZZWPDCCYKXGM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of His6-tagged human c-Met Y1230C mutant expressed in Sf9 cells pre-incubated with enzyme for 30 mins prior to addition of ATP using (Glu4Tyr) or Met2 peptide substrate by coupled enzymatic assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 390.38, ALogP 1.81, HBA 9, HBD 1, PSA 107.43, QED 0.49
Compound (SMILES): Nc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(N2CCCC2)n1
InChIKey: IEHAKQSQNMOGHE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10 mins before S6 peptide substrate addition in presence of [33P]ATP and measured after 20 mins by scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 405.44, ALogP 4.21, HBA 7, HBD 3, PSA 104.98, QED 0.46
Compound (SMILES): C[C@@H](Cc1cncs1)NCc1cc(=O)c2cc(F)ccc2[nH]1
InChIKey: RBZCNSQNMUFZLJ-JTQLQIEISA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 317.39, ALogP 2.84, HBA 4, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccccc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: FBCYLDMQAGIHQR-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Binding affinity to human recombinant PYK2 (amino acids 420-691) expressed in Escherichia coli, BL21 (DE3) assessed as equilibrium dissociation constant by SPR assay
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 452.46, ALogP 3.64, HBA 7, HBD 2, PSA 100.11, QED 0.56
Compound (SMILES): Cc1n[nH]c(SCCNCc2cc(=O)c3cc(F)ccc3[nH]2)n1
InChIKey: OVPFVTFHLPVRMS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 1.98, HBA 5, HBD 3, PSA 86.46, QED 0.47
Compound (SMILES): CCc1nccn1CCCNCc1cc(=O)c2cc(C)ccc2[nH]1
InChIKey: BCLOIDDJGHTKOX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.43, ALogP 2.78, HBA 4, HBD 2, PSA 62.71, QED 0.66
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NCc1cc(=O)c2cc(F)ccc2[nH]1
InChIKey: CXGSFCLETGAHQH-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.37, ALogP 1.85, HBA 3, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): Cc1cc(Nc2ccc(Sc3ccncc3)cc2)nc(N)n1
InChIKey: LFXYKQWGMLZWIQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10 mins before S6 peptide substrate addition in presence of [33P]ATP and measured after 20 mins by scintillation counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 309.4, ALogP 3.66, HBA 6, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): Cc1n[nH]c2cccc(Oc3ccc(Nc4cc(-c5ccncc5)nc(N)n4)cc3F)c12
InChIKey: CXGQGMOLYRKMNR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10 mins before S6 peptide substrate addition in presence of [33P]ATP and measured after 20 mins by scintillation counting
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 427.44, ALogP 4.98, HBA 7, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): CC(Oc1cc(-c2cnn(CCCC#N)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: OJRVINDNYRRSAQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of His6-tagged human c-Met Y1230C mutant expressed in Sf9 cells pre-incubated with enzyme for 30 mins prior to addition of ATP using (Glu4Tyr) or Met2 peptide substrate by coupled enzymatic assay
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 434.3, ALogP 5.42, HBA 6, HBD 1, PSA 89.75, QED 0.4
Compound (SMILES): O=c1cc(CNCCCc2nnc3ccccn23)[nH]c2ccc(F)cc12
InChIKey: DHBWDAGTQIJXAE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 351.38, ALogP 2.43, HBA 5, HBD 2, PSA 75.08, QED 0.52
Compound (SMILES): CC(C)c1csc(CCNCc2cc(=O)c3cc(C(N)=O)ccc3[nH]2)n1
InChIKey: WFUYQQZDMPEHJA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 370.48, ALogP 2.54, HBA 5, HBD 3, PSA 100.87, QED 0.56
Compound (SMILES): COc1cc(C(=O)N2C[C@H](N)CC[C@@H]2C)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12
InChIKey: PXJXCBYHGJEEJH-OXJNMPFZSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Affinity Biochemical interaction: (enzyme inhibition, detection of citrullated histone H3 by either immunoblot with LiC or quantitation or an ELISA-based assay using anti-citrullated histone H3 rabbit polyclonal antibody) EUB0002517a PADI4
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 472.59, ALogP 3.96, HBA 7, HBD 1, PSA 91.2, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)CC(=O)O.O=C(O)C(F)(F)F
InChIKey: YLSRAFBNEHVRLB-PGKYVIAHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleavage)) EUB0002190aAD CASP1
Measurement: Ki < 12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 516.55, ALogP -0.45, HBA 8, HBD 6, PSA 217.3, QED 0.16
Compound (SMILES): COc1cc(Cl)ccc1C1=CN(c2ccc(-c3ccccc3OC)cc2)C2=NCCCN12.O=CO
InChIKey: GONSQPFNQHUNGK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase X, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30837
Assay: Affinity Biochemical interaction: (inhibition of enzyme activity with DH fluorescence as readout) EUB0002600aFA ALDH1B1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 445.95, ALogP 5.9, HBA 5, HBD 0, PSA 37.3, QED 0.49
Compound (SMILES): C#CCNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN(CC)CC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)c(Cl)c1)NC(=O)c1cc(Cl)cc(Cl)c1)C1CCCC1)[C@@H](C)CC
InChIKey: AIAWLHFAIHGOGP-NLQBKIGRSA-N
Target: Chromobox protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14781
Assay: Affinity Biochemical interaction: (Fluorescence polarisation (fluorescein conjugated)) EUB0002728a CBX2
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 935.39, ALogP 4.12, HBA 9, HBD 8, PSA 218.3, QED 0.05
Compound (SMILES): COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12
InChIKey: VNSQFPFWUAZOTQ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Affinity Biochemical interaction: (inhibition of enzymatic transfer of the acetyl group from the AcCoA substrate to a peptide substrate using a mass spectrometry-based assay) EUB0002296a MYST3
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 444.47, ALogP 2.9, HBA 9, HBD 1, PSA 117.71, QED 0.44
Compound (SMILES): Cl.N[C@@H](CCCCB(O)O)C(=O)O
InChIKey: XCUVEZUCSHVMRK-JEDNCBNOSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Affinity Biochemical interaction: (slow binding inhibition assay with unlabelled arginine and L-[guanido-14C]arginine) EUB0002484aCl ARG2
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 174.99
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1
InChIKey: HNCVDRFFJZJQRW-UHFFFAOYSA-N
Target: Nucleotide triphosphate diphosphatase NUDT15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NV35
Assay: Affinity Biochemical interaction: (enzyme-coupled MG (Malachite Green) assay with dGDP) EUB0002330a NUDT15
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 426.45, ALogP 1.75, HBA 5, HBD 2, PSA 119.48, QED 0.52
Compound (SMILES): CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.Cl
InChIKey: IMWPSXHIEURNKZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Affinity Biochemical interaction: (competitive radioligand binding assay, competition with [3H]nisoxetine) EUB0002556aCl SLC6A2
Measurement: Ki = 3385.1 nM (pChEMBL 5.46999979019165)
Descriptors: MW 263.38, ALogP 2.73, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): C[C@H](N)C(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.Cl.Cl
InChIKey: ADSLCSYZAQTXGU-DVVKEHQFSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Affinity Biochemical interaction: (Spectrophotometric assay, cleavage of L-arginine detected spectrophotometrically or by detecting [13C]ornithine from [13C]arginine by mass spectrometry) EUB0002667aCl ARG2
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 287.12
Compound (SMILES): O=C([O-])CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1.[Na+]
InChIKey: ZBQSYIOCAWRFHG-UHFFFAOYSA-M
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Affinity Biochemical interaction: (AlphaLISA) EUB0002150aNa KDM6A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.46, ALogP 3.03, HBA 6, HBD 2, PSA 91.24, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)nc(/C=C/c1cccc3cccnc13)n2-c1cccc(OCCCN2CCN(C)CC2)c1.Cl.Cl.Cl
InChIKey: NBTVSKHCPZVYQO-UWAJBHSPSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Affinity Biochemical interaction: (inhibition of enzyme activity in cleaving radiolabelled substrate [3H]cAMP) EUB0002682aCl PDE10A
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 517.68, ALogP 6.07, HBA 6, HBD 0, PSA 46.42, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C=O
InChIKey: CTCMMWKUMNGTPE-RYUDHWBXSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Affinity Biochemical interaction: (inhibition of bovine prolyl endopeptidase in cleaving chromogenic substrate) EUB0002698a PREP
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 296.37, ALogP 1.58, HBA 4, HBD 0, PSA 66.92, QED 0.73
Compound (SMILES): N#Cc1nc2c(nc1C#N)-c1ccccc1C2=NOCc1ccccc1
InChIKey: GKOWDIBLCDZJHF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Affinity Biochemical interaction: (enzymatic assay (cleavage of fluorogenic Ub-AMC substrate)) EUB0002563a USP8
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 337.34, ALogP 3.17, HBA 6, HBD 0, PSA 94.95, QED 0.54
Compound (SMILES): COc1cc(O)cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3C)C2=O)c1
InChIKey: BBMFBEFMBZCBAD-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Affinity Biochemical interaction: (Time-resolved fluorescence energy transfer (TR-FRET) assay to determine the competitive binding affinity (Ki) against the MLL1-derived FITC-peptide probe) EUB0002769a WDR5
Measurement: Kd < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 500.57, ALogP 4.38, HBA 6, HBD 2, PSA 83.48, QED 0.41
Compound (SMILES): CCn1c(=S)[nH]c2cc3c(NCc4ccccc4N4CCC(CO)CC4)ncnc3cc21.Cl.Cl
InChIKey: YWGNFHIWAHNADT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Affinity Biochemical interaction: (inhibition of enzyme activity in cleaving radiolabelled substrate [3H]cGMP) EUB0002742aCl PDE5A
Measurement: IC50 = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 448.6, ALogP 4.48, HBA 7, HBD 3, PSA 82, QED 0.38
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CC(CNC2CC2)C1
InChIKey: YNBQAYKYNYRCCA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Affinity Biochemical interaction: (inhibition of enzyme activity) EUB0002763a PARP1
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 406.46, ALogP 2.48, HBA 4, HBD 2, PSA 78.09, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(O)C(F)C2
InChIKey: GTHLUQQEKIJSME-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Affinity Biochemical interaction: (Scintillation proximity assay) EUB0002594a EPAS1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 365.36, ALogP 2.82, HBA 5, HBD 1, PSA 87.39, QED 0.9
Compound (SMILES): COc1ccc(-c2csc(N(C)C(=O)[C@@H]3CCCN3C#N)n2)nc1C#N
InChIKey: APFKLZAHDDDAOH-AWEZNQCLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 368.42, ALogP 1.99, HBA 8, HBD 0, PSA 106.14, QED 0.76
Compound (SMILES): Cl.N=C(N)c1cc2ccc(OC(=O)c3cccs3)cc2s1
InChIKey: QPHXOGYKQZAYFS-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Affinity Biochemical interaction: (inhibition of substrate cleavage, coloured end-product readout from reaction with chromogen) EUB0002787aCl C1S
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 302.38, ALogP 3.47, HBA 5, HBD 2, PSA 76.17, QED 0.34
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C=O)CC(=O)O.O=C(O)C(F)(F)F
InChIKey: NLPCSCWRVYMUIO-ZMNOQRQPSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleavage)) EUB0002175aAD CASP3
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 533.56, ALogP -2.89, HBA 9, HBD 7, PSA 251.16, QED 0.09
Compound (SMILES): O=c1c2nnc(C3CCOCC3)n2cc(Br)n1CC1CCCC1
InChIKey: UDLAXUPVISWZSI-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Affinity Biochemical interaction: (inhibition of enzyme activity in cleaving radiolabelled substrate [3H]cAMP) EUB0002683a PDE1A
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 381.27, ALogP 2.74, HBA 6, HBD 0, PSA 61.42, QED 0.82
Compound (SMILES): CC(=O)N1c2ccccc2[C@@](C#N)(c2ccccc2)[C@@H]1c1cncc(CCCCCCCN2CCCC2)c1
InChIKey: VJAWJBZGYNKPQV-JHOUSYSJSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Affinity Biochemical interaction: (AlphaScreen) EUB0002790a KDM2A
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 506.69, ALogP 6.59, HBA 4, HBD 0, PSA 60.23, QED 0.29
Compound (SMILES): CC(C)c1c(F)cccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIKey: DCXQZTACMIBGMC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94782
Assay: Affinity Biochemical interaction: (Ubiquitin-rhodamine 110 Assay for USP1 activity) EUB0002793a USP1
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 510.5, ALogP 5.52, HBA 6, HBD 1, PSA 81.39, QED 0.32
Compound (SMILES): Cc1nc(N)c2nnn(C[C@H]3CN(Cc4nccs4)CCO3)c2n1.Cl
InChIKey: KNBIGIZPAKPDTF-HNCPQSOCSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Affinity Biochemical interaction: (Enzymatic assay) EUB0002688aCl PDE8A
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 346.42, ALogP 0.47, HBA 10, HBD 1, PSA 107.87, QED 0.73
Compound (SMILES): CCOCC1(COCC)CCC(c2n[nH]cc2CN(C)CCNC)CC1.Cl
InChIKey: WRVJUOWIQSTJPE-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Affinity Biochemical interaction: (enzymatic assay (inhibition of methyl transfer from radiolabelled substrate [3H]SAM to peptide)) EUB0002245aCl CARM1
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 366.55, ALogP 2.78, HBA 5, HBD 2, PSA 62.41, QED 0.6
Compound (SMILES): Nc1cccc(Nc2ncc(-c3ccc(Cl)cc3)o2)c1
InChIKey: RMRVZWMKRCLSFX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRC8
Assay: Affinity Biochemical interaction: (inhibition of deacetylase activity, luminescence measurement using the SIRT7 assay kit) EUB0002717a SIRT7
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 285.73, ALogP 4.32, HBA 4, HBD 2, PSA 64.08, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)CCl.O=C(O)C(F)(F)F
InChIKey: MLWGJZLAJSGXRI-YPFLJBJZSA-N
Target: Caspase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: Affinity Biochemical interaction: (peptide substrate detection probe bound to magnetic beads, detection of liberated fluorophores) EUB0002203aAD CASP9
Measurement: IC50 = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 587.03, ALogP -0.9, HBA 8, HBD 7, PSA 236.75, QED 0.1
Compound (SMILES): O=C(CNC(=O)[C@H](COP(=O)(O)O)NC(=O)CCc1c[nH]c2ccccc12)NCCCCc1ccccc1
InChIKey: TYEYIJQDNULZJQ-QHCPKHFHSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Affinity Biochemical interaction: (Fluorescence polarisation assay) EUB0002518a BRCA1
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 544.55, ALogP 1.95, HBA 5, HBD 6, PSA 169.85, QED 0.13
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnc(C=Cc3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1
InChIKey: HIWVLHPKZNBSBE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Affinity Biochemical interaction: (Chemiluminescent assay) EUB0002580a TNKS1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 529.97, ALogP 4.48, HBA 10, HBD 0, PSA 140.45, QED 0.31
Compound (SMILES): NCc1cccc(CNc2ncnc3c(N4CCN(Cc5ccccc5)CC4)ncnc23)c1
InChIKey: DZDNGSNKWIORRZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase HUWE1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z6Z7
Assay: Affinity Biochemical interaction: (DELFIA assay) EUB0002788a HUWE1
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 440.56, ALogP 2.81, HBA 8, HBD 2, PSA 96.09, QED 0.45
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(NC=O)cc1
InChIKey: KKJBUZQVEAFPRN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Affinity Biochemical interaction: (fluorometric activity assay) EUB0002519a HDAC1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 337.4, ALogP 3.82, HBA 4, HBD 3, PSA 84.22, QED 0.49
Compound (SMILES): Cc1cc(Cl)cc(-c2c3sc(CN4C(=O)C5C(C4=O)C5(C)C)cc3nn2C)c1OC1CCNCC1
InChIKey: UADGTBCOGMUERR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Affinity Biochemical interaction: (inhibition of enzyme activity in cleaving fluorogenic ubiquitin-rhodamine substrate) EUB0002755a USP7
Measurement: IC50 = 13.39 nM (pChEMBL 7.869999885559082)
Descriptors: MW 513.06, ALogP 4.54, HBA 7, HBD 1, PSA 76.46, QED 0.51
Compound (SMILES): COC(=O)CC(NC(=O)C(C)NC(=O)C(NC(=O)C(CC(=O)OC)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(=O)CF
InChIKey: ANTIWMNLIROOQF-UHFFFAOYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Affinity Biochemical interaction: (enzymatic assay (cleavage of fluorogenic substrate)) EUB0002782a CASP2
Measurement: IC50 ~ 80 nM (pChEMBL 7.0970001220703125)
Descriptors: MW 695.74, ALogP 0.22, HBA 11, HBD 5, PSA 224.4, QED 0.1
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3ccnc4ccccc34)sc21.Cl
InChIKey: NFFGLQDNUHBVEY-UNTBIKODSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Affinity Biochemical interaction: (radioligand binding assay) EUB0002495aCl SLC16A1
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 492.6, ALogP 2.76, HBA 8, HBD 1, PSA 97.43, QED 0.46
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)ccc2N2CCN(C)CC2)c1Cl.Cl.Cl
InChIKey: RIMZKQNHTPMNER-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Affinity Biochemical interaction: (Fluorescence-polarisation competition assay) EUB0002551aCl WDR5
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 614.13, ALogP 2.41, HBA 10, HBD 3, PSA 133.88, QED 0.25
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)CF)OCc1ccccc1
InChIKey: CAILNONEKASNSH-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleavage)) EUB0002530a CTSB
Measurement: IC50 = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 462.52, ALogP 3.79, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): Cl.Cl.Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O
InChIKey: VVMQSDIMNDTMII-MYXHFVDASA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Affinity Biochemical interaction: (PARP-1 inhibition assay kit (Trevigen)) EUB0002225aCl PARP1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 537.54, ALogP -1.95, HBA 12, HBD 5, PSA 201.06, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC(=O)O.O=C(O)C(F)(F)F
InChIKey: IRYLBDGDBWNVHQ-ZMNOQRQPSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleavage)) EUB0002528aAD CASP3
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 501.49, ALogP -2.98, HBA 8, HBD 7, PSA 251.16, QED 0.11
Compound (SMILES): Cl.Cl.Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12
InChIKey: OOXNYFKPOPJIOT-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Affinity Biochemical interaction: (radiochemical assay, inhibition of AK activity in cell supernatants) EUB0002485aCl ADK
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.34, ALogP 3.94, HBA 7, HBD 1, PSA 90.05, QED 0.49
Compound (SMILES): CN1CCN(CCC(=O)Nc2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H](CCCNC(=O)c5ccc6c(Cl)c7c(nc6c5)CCCC7)Cc5ccccc5)CC4)cnc3c2)CC1
InChIKey: UYJWYMWIVMCGQZ-DHUJRADRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Affinity Biochemical interaction: (enzymatic assay (cleavage of Ub-AMC substrate, fluorescence readout)) EUB0002776a USP7
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 861.49, ALogP 5.48, HBA 10, HBD 3, PSA 153, QED 0.12
Compound (SMILES): C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1.Cl.Cl
InChIKey: DSBSVDCHFMEYBX-FFXKMJQXSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Affinity Biochemical interaction: (inhibition of histone ADP-ribosylation using radiolabelled [3H]D+ substrate) EUB0002762aCl PARP1
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): CC(C)CCn1c(CN2CCN(C(=O)C3CC3)CC2)nc2c1c(=O)n(C)c(=O)n2C.Cl
InChIKey: MQNBJYUQFQUJQZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Affinity Biochemical interaction: (ALDH enzymatic assay measuring change in fluorescence intensity) EUB0002656aCl ALDH1A1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 416.53, ALogP 0.53, HBA 8, HBD 0, PSA 85.37, QED 0.69
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)c2cccc(O)c2)c1F
InChIKey: KVJFJJXCBRSCDY-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95251
Assay: Affinity Biochemical interaction: (AlphaScreen) EUB0001094a MYST2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 400.43, ALogP 3.13, HBA 4, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N
InChIKey: KIEQQZZDWUNUQK-MRXNPFEDSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Affinity Biochemical interaction: (fluorescence-coupled breaklight assay) EUB0001092b DNMT1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 365.46, ALogP 2.77, HBA 6, HBD 1, PSA 106.8, QED 0.79
Compound (SMILES): N#Cc1c(N)[nH]c2cc(/C=C/c3cccc(F)c3)ccc12
InChIKey: CGXBPMZRTMXEIA-SNAWJCMRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K6
Assay: Affinity Biochemical interaction: (No data available) EUB0002585a USP20
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 277.3, ALogP 3.93, HBA 2, HBD 2, PSA 65.6, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)CC)[C@@H](C)O)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZBRRBSSTVDZXJY-KHCAFORTSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Affinity Biochemical interaction: (inhibition of enzyme activity using a fluorogenic substrate) EUB0002786aAD CAPN1
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 3177.68
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1.O=C(O)C(F)(F)F
InChIKey: AEIKILIBCNUOIV-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Affinity Biochemical interaction: (inhibition of enzyme activity, competitive binding assay (fluorescent substrate cleavage)) EUB0002137aAD CAPN1
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 504.63, ALogP 1.63, HBA 7, HBD 3, PSA 126.07, QED 0.26
Compound (SMILES): CC(F)(F)C(=O)N[C@@H](CC1(F)CCCC1)C(=O)NC1(C(=O)C(N)=O)CCC1
InChIKey: KKWQIWXTRXBJQV-JTQLQIEISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Affinity Biochemical interaction: (inhibition of enzyme activity in cleaving fluorogenic substrate) EUB0002791a CTSS
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 391.39, ALogP 0.89, HBA 4, HBD 3, PSA 118.36, QED 0.53
Compound (SMILES): CC[C@@H](/C=C/C(=O)N1CCc2ccccc21)NC(=O)C1(N)CCOCC1.Cl
InChIKey: WZTHSMHCYITKEX-YNOPKORFSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Affinity Biochemical interaction: (No data available) EUB0002789aCl CTSC
Measurement: IC50 < 0.43 nM (pChEMBL 9.366999626159668)
Descriptors: MW 357.45, ALogP 1.53, HBA 4, HBD 2, PSA 84.66, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C.O=C(O)C(F)(F)F
InChIKey: PAIYHRXEVLCTGC-XVQUUFRESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleavage)) EUB0002173aAD CASP1
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 502.48, ALogP -2.39, HBA 8, HBD 7, PSA 245.37, QED 0.11
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccncc5)C4)cc3n2)cc1Cl.O=CO
InChIKey: WIHGTAQJPGPQCW-FERBBOLQSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Affinity Biochemical interaction: (Competitive inhibition of methylation of histone substrate in the presence of radioactive methyl donor) EUB0002792aFA SUV39H2
Measurement: IC50 = 6.49 nM (pChEMBL 8.1899995803833)
Descriptors: MW 463.97, ALogP 4.44, HBA 7, HBD 1, PSA 63.92, QED 0.44
Compound (SMILES): COc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OC)cc3)N2C[C@@H](O)CO)cc1.Cl
InChIKey: FLFFCQKGCYZDOI-SJUVJREQSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Affinity Biochemical interaction: (Inhibition of radiolabelled [3H]dopamine uptake) EUB0002590aCl SLC18A2
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 427.59, ALogP 3.85, HBA 5, HBD 2, PSA 62.16, QED 0.57
Compound (SMILES): O=C(N(CCc1ccccc1)C1CCCCC1)n1ncc(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: FYOYNRLSBYWAHL-UHFFFAOYSA-N
Target: Triacylglycerol hydrolase DDHD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94830
Assay: Affinity Biochemical interaction: (Gel-based competitive activity-based protein profiling with HT-01 probe and membranes) EUB0002612a DDHD2
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 458.48, ALogP 5.69, HBA 5, HBD 0, PSA 60.25, QED 0.48
Compound (SMILES): Cl.Cl.N[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCCCC1
InChIKey: IWXMOQGMIWZNPR-CKUXDGONSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleavage)) EUB0002750aCl DPP7
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 309.84, ALogP 2.16, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(N)=O.O=C(O)C(F)(F)F
InChIKey: SGCAYGMHHNOYEY-JPBLFTSTSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Affinity Biochemical interaction: (inhibition of acetyl-transferase reaction) EUB0002628aAD EP300
Measurement: IC50 ~ 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 994.81, ALogP -2.59, HBA 21, HBD 12, PSA 447.85, QED 0.03
Compound (SMILES): CC(=Cc1cc(C)ccc1C=C(C)C(=O)NC(=N)N)C(=O)N=C(N)N.Cl.Cl
InChIKey: KFFCDWFEJMZQKK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Affinity On-target Cellular interaction: (Inhibition of Na+/H+ exchange, detection of fluorescence changes in acridine orange pH indicator, mouse fibroblast L cell line) EUB0002709aCl SLC9A3
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.4, ALogP 0.61, HBA 3, HBD 5, PSA 160.44, QED 0.31
Compound (SMILES): COCc1nc(C(F)(F)F)[nH]c1-c1cc(C(=O)N2CC(c3ccc(C#N)cc3)C2)c(C)cc1C
InChIKey: YFEOVRCUSPPGFZ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Affinity On-target Cellular interaction: (Inhibition of palmitate synthesis, A549 tumour cells) EUB0002749a FASN
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 468.48, ALogP 4.97, HBA 4, HBD 1, PSA 82.01, QED 0.57
Compound (SMILES): COc1cc(C(=O)NCC2(N(C)C)CCCC2)cc(OC)c1OCc1ccccc1.Cl
InChIKey: NIPQJILJYQVZJR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Affinity On-target Cellular interaction: (Inhibition of radiolabelled [3H]glycine uptake in CHO cells transfected with SLC6A5) EUB0002674aCl SLC6A5
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.53, ALogP 3.89, HBA 5, HBD 1, PSA 60.03, QED 0.68
Compound (SMILES): O=C1Nc2ccccc2C2(CCN(CC(Cc3ccccc3)Nc3nc4ccc(F)cc4s3)CC2)N1
InChIKey: FZOFDZMKSAUTHT-UHFFFAOYSA-N
Target: Zinc transporter SLC39A7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92504
Assay: Affinity On-target Cellular interaction: (HES-LUC reporter gene assay, U2OS cells) EUB0002669a SLC39A7
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 501.63, ALogP 5.59, HBA 5, HBD 3, PSA 69.29, QED 0.32
Compound (SMILES): CN(CCOc1ccc(-c2ccc3c(c2)OCO3)cc1C(C)(C)C)CC(=O)O.Cl
InChIKey: ZQVOAGQZHDAFRM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Affinity On-target Cellular interaction: (Inhibition of [14C]glycine uptake in human neuroblastoma cells transfected with SLC6A9) EUB0002626aCl SLC6A9
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 385.46, ALogP 3.78, HBA 5, HBD 1, PSA 68.23, QED 0.78
Compound (SMILES): CN(CC[C@@H](Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1)CC(=O)O.Cl
InChIKey: RPDGSZCYSJWQEE-GNAFDRTKSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Affinity On-target Cellular interaction: (Competitive radioligand binding assay with [3H]glycine, QT-6 cells) EUB0002493aCl SLC6A9
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.46, ALogP 5.02, HBA 3, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCl
InChIKey: RYSORRWCVNSNMX-CXISOLTFSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Affinity On-target Cellular interaction: (Inhibition of ASAH1 in A375 cell lysates overexpressing ASAH1) EUB0002723a ASAH1
Measurement: Ki = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 375.98, ALogP 4.32, HBA 3, HBD 3, PSA 69.56, QED 0.2
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CBr
InChIKey: JANJQILEQRIGSX-CXISOLTFSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Affinity On-target Cellular interaction: (Inhibition of ASAH1 in A375 cell lysates overexpressing ASAH1) EUB0002722a ASAH1
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 420.43, ALogP 4.48, HBA 3, HBD 3, PSA 69.56, QED 0.18
Compound (SMILES): CC(C)(OCc1cc(-c2cccc(OC3CC3)c2)n(-c2ccccc2Cl)n1)C(=O)O
InChIKey: PZHRLEZWTVYGMP-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Affinity On-target Cellular interaction: (Inhibition of lactate import in MDA-MB-231 cells) EUB0002761a SLC16A3
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 426.9, ALogP 5.11, HBA 5, HBD 1, PSA 73.58, QED 0.54
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(C(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CC3)cc12
InChIKey: CRWOFMLXEOYIEP-PMERELPUSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Affinity On-target Cellular interaction: (Competitive radioligand binding assay with unlabelled inhibitor, HT-1080-FAP cells) EUB0002573a FAP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 836.95, ALogP -1.13, HBA 14, HBD 4, PSA 243.73, QED 0.15
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: NPEIWANTVUZMJV-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Affinity On-target Cellular interaction: (Radiolabelled uptake assay with [14C]citrate, HEPG2 cells) EUB0002721a SLC13A5
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 461.8, ALogP 4.36, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CC(=O)N1CC(N2CCC(c3cc(C)c4c(c3)Nc3ncnc(N5CCS(=O)(=O)CC5)c3[C@@H](C)O4)CC2)C1
InChIKey: VFSZSVNLAQBKOO-GOSISDBHSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Fluorescent end-point assay ( KM ATP app ~30 µM)
Measurement: IC50 ~ 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 540.69, ALogP 2.63, HBA 9, HBD 1, PSA 107.97, QED 0.63
Compound (SMILES): CCCCC(=O)N1CC2(C1)CN(c1ccccc1-c1nnn[nH]1)C2
InChIKey: RIEBAXQZOMUWKX-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 326.4, ALogP 1.71, HBA 5, HBD 1, PSA 78.01, QED 0.9
Compound (SMILES): CCCCC(=O)N1CC2(CCN(c3ccccc3-c3nnn[nH]3)CC2)C1
InChIKey: FRDJKCFCJPPTGJ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: IP-One assay (LTB4R2) at up to 50 µM
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.46, ALogP 2.49, HBA 5, HBD 1, PSA 78.01, QED 0.89
Compound (SMILES): Cn1nccc1[C@@]1(CNC(=O)c2ccc(F)cc2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
InChIKey: QUNSQTFKUUXCCS-OAQYLSRUSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Biochemical enzymatic FRET assay (hADAMTS7) ( FRET substrate, HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 (custom synthesis by Anaspec) was used.)
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 475.4, ALogP 2.71, HBA 5, HBD 3, PSA 105.12, QED 0.39
Compound (SMILES): Cc1cc(C(=O)N2CC[C@H](C)[C@@H](c3cc(C(F)F)nc4ncnn34)C2)cc(C)n1
InChIKey: OKZITNMVZCTKEZ-NHYWBVRUSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation proximity assay (PDE2A) ( Mean (95% Confidence Interval) = 0.8 -1 nM; Ki = 0.7 nM)
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 400.43, ALogP 3.34, HBA 6, HBD 0, PSA 76.28, QED 0.67
Compound (SMILES): Cc1cc(C(=O)N2CC[C@@H](C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc(C)n1
InChIKey: OKZITNMVZCTKEZ-IAQYHMDHSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: In Vitro Assay PDE2A: Human recombinant PDE2A (hPDE2A) was expressed in Sf9 cells using a recombinant rPDE10A baculovirus construct. Cells were harvested after 48 h of infection and the hPDE2A protein was purified by metal chelate chromatography on Ni-sepharose 6FF. Tested compounds were dissolved and diluted in 100% DMSO to a concentration 100 fold of the final concentration in the assay. Compound dilutions (0.4 μl) were added in 384 well plates to 20 μl of incubation buffer (50 mM Tris pH 7.8, 8.3 mM MgCl2, 1.7 mM EGTA). 10l of hPDE2A enzyme in incubation buffer was added and the reaction was started by addition of 10 μl substrate to a final concentration of 10 μM cGMP and 0.01 μCi 3H-cGMP. The reaction was incubated for 45 minutes at room temperature. After incubation, the reaction was stopped with 20 μl of stop solution consisting of 17.8 mg/ml PDE SPA scintillation proximity assay) beads supplemented with 200 mM ZnCl2. After sedimentation of the beads during 30 minutes the radioactivity was measured in a Perkin Elmer Topcount scintillation counter and results were expressed as cpm. For blanc values the enzyme was omitted from the reaction and replaced by incubation buffer. Control values were obtained by addition of a final concentration of 1% DMSO instead of compound. A best fit curve is fitted by a minimum sum of squares method to the plot of % of control value substracted with blanc value versus compound concentration and the half maximal inhibitory concentration (IC50) value is derived from this curve.
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 400.43, ALogP 3.34, HBA 6, HBD 0, PSA 76.28, QED 0.67