lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(S(N)(=O)=O)cc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: USHDMBORVPBQME-DHRITJCHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 429.3 nM (pChEMBL 6.369999885559082)
Descriptors: MW 531.58, ALogP 0.39, HBA 12, HBD 2, PSA 203.33, QED 0.24
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccsc2)no1)c1ccccc1F
InChIKey: DDDVQRJWIYOYII-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.36, ALogP 3.34, HBA 5, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(F)(C4CC4)C3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: VZECGCSYWWGFNX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 476.37, ALogP 4.16, HBA 5, HBD 0, PSA 55.2, QED 0.57
Compound (SMILES): NCCOCCOCCNc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1.O=C(O)C(F)(F)F
InChIKey: MSQRZTMIBDCJSR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-Scopolamine from human M3 receptor expressed in CHO cells assessed as inhibition constant measured for 120 mins by microplate beta scintillation counter
Measurement: Ki = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 683.31, ALogP 5.14, HBA 8, HBD 2, PSA 114.2, QED 0.21
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(Cl)c3OC)nc2N1C(C)C
InChIKey: VUIUNIVHGJTHDF-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 3993 nM (pChEMBL 5.400000095367432)
Descriptors: MW 488.04, ALogP 3.6, HBA 8, HBD 1, PSA 77.07, QED 0.66
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1[N+](=O)[O-]
InChIKey: SJEQGNQOJHPKJP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET M918T mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 127.3 nM (pChEMBL 6.889999866485596)
Descriptors: MW 548.61, ALogP 4.47, HBA 10, HBD 0, PSA 115.34, QED 0.21
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(Nc4nn(C)c5ccccc45)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: WGUSFXWMQGYBMI-MRXNPFEDSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 bromodomain 1 (67 to 200 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 31.77 nM (pChEMBL 7.5)
Descriptors: MW 456.55, ALogP 4.43, HBA 8, HBD 2, PSA 91.21, QED 0.46
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCC(C)C(=O)N3)n1
InChIKey: SFEYFGFRMITMDJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged recombinant ARK1C3 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 385.49, ALogP 3.22, HBA 5, HBD 2, PSA 91.92, QED 0.45
Compound (SMILES): O=C(c1cnc(N2CC[C@H](CO)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: SAMQRKHSLVWUCK-ZDUSSCGKSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Binding affinity to human vanin-1 by surface plasmon resonance method
Measurement: Kd = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 351.47, ALogP 1.6, HBA 6, HBD 1, PSA 65.9, QED 0.9
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(N)=O
InChIKey: FIYNVGNMDVLTLB-IAXKEJLGSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.54, ALogP 2.43, HBA 5, HBD 5, PSA 146.54, QED 0.17
Compound (SMILES): NC(=O)c1nn(-c2ccnc(N[C@H]3CCCN(C(=O)C4CC4)C3)n2)cc1/C=C/c1ccccc1
InChIKey: XWMXABITTGTRDD-IBDYFIJFSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using 33P-ATP as substrate incubated for 2 hrs by P81 filter-binding method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 457.54, ALogP 2.74, HBA 7, HBD 2, PSA 119.03, QED 0.56
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(Cc5ccc(Cl)cc5F)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: HQTHUHXZPVLETI-NRFANRHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin1 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 10.56 nM (pChEMBL 7.980000019073486)
Descriptors: MW 571.07, ALogP 5.41, HBA 8, HBD 1, PSA 89.71, QED 0.29
Compound (SMILES): COc1cc(-c2cc(-c3cnn(S(C)(=O)=O)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: HTENZTLQBXPFOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of recombinant human SIK3 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 495.48, ALogP 2.57, HBA 8, HBD 1, PSA 120.41, QED 0.58
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3cccnc3)cc12
InChIKey: BUUFTDBRBYKRLY-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 424.5, ALogP 2.97, HBA 5, HBD 4, PSA 116.34, QED 0.23
Compound (SMILES): CCc1ccc(-c2cc(CNC3CCN(c4ccccc4C(N)=O)C3)c(OC)cc2F)s1
InChIKey: XSIKSZJWRAANAQ-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Antagonist activity at human MC5 receptor expressed in HEK293 cells assessed as inhibition of ACTH-induced cAMP accumulation measured after 70 mins incubation by fluorescence analysis
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 453.58, ALogP 4.59, HBA 5, HBD 2, PSA 67.59, QED 0.52
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1Br
InChIKey: PIVUFHVOPXJANX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET M918T mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 582.51, ALogP 5.33, HBA 8, HBD 0, PSA 72.2, QED 0.27
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3ccnc(C(F)(F)F)c3)ncc2C2CCNCC2)CC1
InChIKey: LEFXTPJPZFTBEZ-KOMQPUFPSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 436.48, ALogP 3.82, HBA 7, HBD 4, PSA 94.99, QED 0.57
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4cc(Cl)c(F)cn4)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: XBHWMWVUZMCDFX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR M766_A767Ins ASV mutant in patient-derived human LXF 2478 cells by HTRF assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 498.85, ALogP 4.62, HBA 7, HBD 0, PSA 86.03, QED 0.37
Compound (SMILES): CC(Nc1nc(-c2cccnc2)cnc1N)c1ccccc1
InChIKey: NLGZGOLVNSVVME-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding affinity to TRKC (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 291.36, ALogP 3.29, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CNc1nc(Nc2ccc(N3CCOCC3)cc2C)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: HEQCFUVHCILWMI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of full length N-terminal GST-tagged human recombinant LCK expressed in insect cells using EQEDEDEPEGIYGVLE-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 473.54, ALogP 2.45, HBA 10, HBD 3, PSA 136.11, QED 0.39
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCSC(c2ccccc2)C1
InChIKey: DHEFEONZMULWAT-QLFWGZPUSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 679.75, ALogP 5.58, HBA 6, HBD 3, PSA 127.25, QED 0.28
Compound (SMILES): CC1(C)C(=O)N(c2ccc(Oc3ccccc3)cc2)C(=S)N1Cc1ccc(S(N)(=O)=O)c(F)c1
InChIKey: XSQULRXVDIMIIO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 499.59, ALogP 4.18, HBA 5, HBD 1, PSA 92.94, QED 0.51
Compound (SMILES): COc1cc(-c2cc(-c3cnn(CCN4CCOCC4)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: BRMUKNQSTHAMTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of recombinant human SIK3 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 530.55, ALogP 3.1, HBA 8, HBD 1, PSA 98.74, QED 0.5
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C4)cc2)CC1
InChIKey: IUOOIQUYYOKDDL-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.56, ALogP 3.58, HBA 6, HBD 1, PSA 64.6, QED 0.8
Compound (SMILES): Cl.Nc1nccc(Nc2cc(F)c(Oc3ccnc4[nH]cc(C(F)(F)F)c34)c(F)c2)n1
InChIKey: GEGVLWMDSDHVCZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His-tagged human recombinant ROCK2 (11 to 552 residues) expressed in baculovirus-infected Sf21 cells using biotin-Ahx-KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate preincubated with enzyme for 15 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.32, ALogP 4.77, HBA 6, HBD 3, PSA 101.74, QED 0.41
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C(C)(C)C)n1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: WGKUGKXXVQWCDO-QKLQHJQFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 541.68, ALogP 3.15, HBA 10, HBD 2, PSA 123.5, QED 0.45
Compound (SMILES): COc1ccc(N2C(=O)C(C)(C)N(Cc3ccc(C)c(C)c3)C2=S)cc1
InChIKey: VHWYGGMKMOBWHH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 368.5, ALogP 4.22, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4cc(F)cc(F)c4)c3)nn2)cc1
InChIKey: FDAOOZVLYIQLRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 455.45, ALogP 3.11, HBA 6, HBD 2, PSA 119.97, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4ccc(F)cc4)O[C@H](CO)[C@@H]3O)nn2)cc1
InChIKey: SBCNFHOQKIASBO-RSFKBIFASA-N
Target: Galectin-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P47929
Assay: Binding affinity to human Galectin-7 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 617.64, ALogP 2.57, HBA 12, HBD 4, PSA 189.94, QED 0.16
Compound (SMILES): CCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)on1
InChIKey: HHFJAELLGLMFSX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed substrate addition and measured after 1 hr by Synergy MX microplate reader analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 547.62, ALogP 5.78, HBA 9, HBD 4, PSA 156.43, QED 0.09
Compound (SMILES): COc1ccc(N2C(=O)C(C)(C)N(Cc3ccc(Br)c(C)c3)C2=S)cc1
InChIKey: FFDFGPJODFTVSW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 433.37, ALogP 4.68, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CC(C)c1cccc(OCc2ccc(Br)cc2)c(=O)c1
InChIKey: BDBZCSRLILZMKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA-VA incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.23, ALogP 4.51, HBA 2, HBD 0, PSA 26.3, QED 0.82
Compound (SMILES): CC(C)(C)N1C(=O)C(Nc2ccc(N3CCCCC3)cc2)=C(c2ccccc2)C1=O
InChIKey: CXOXJQCPECMSFS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) transfected in NR1H2 knockout human Hep3B cells co-transfected with LXRE-GFP measured after 48 hrs by LSRFortessa cell analyzer
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 403.53, ALogP 4.67, HBA 4, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): Cc1cc(-c2ccncc2)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1-c1cn[nH]c1
InChIKey: GYHSRDSBHMJDOY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes preincubated for 10 mins followed by NADPH addition and measured after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.53, ALogP 5.9, HBA 7, HBD 3, PSA 115.2, QED 0.29
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)=O)CC3)nc(N3CCCCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: PHKQQZUOUUSBQB-UHFFFAOYSA-N
Target: Chromobox protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14781
Assay: Antagonist activity at CBX2 chromodomain (unknown origin) using UNC4195 as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 580.82, ALogP 5.5, HBA 8, HBD 0, PSA 74.27, QED 0.36
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c2cc1Nc1ncc(C)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCn1cc-2cn1
InChIKey: JKQJNAFELHJQFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR 19del/T790M/C797S mutant (668 to end residues) extracted from Sf9 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 685.81, ALogP 5.39, HBA 12, HBD 2, PSA 112.91, QED 0.27
Compound (SMILES): CC(C)CCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: LIQSOUZRHHHVJX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal FLAG tagged full length human recombinant HDAC2 (1 to 488 end residues) expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 529.69, ALogP 3.99, HBA 5, HBD 3, PSA 93.78, QED 0.23
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCCCn4cc(CN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: UADUUTYLWCHWGO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 693.76, ALogP 3.07, HBA 12, HBD 4, PSA 191.75, QED 0.06
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(NC(=O)C(O)CO)cccc3c(=O)[nH]2)cc1
InChIKey: QAJQCCUJEOCJCQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (1 to 1014 residues) (unknown origin) incubated for 30 min in presence of NAD+ and DNA by enzymatic analysis
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 381.43, ALogP 2.18, HBA 5, HBD 4, PSA 115.31, QED 0.55
Compound (SMILES): CN(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4cnn(C)c4)cnc3N)cc2)cc1)C1CCN(CCO)CC1
InChIKey: XTDYWMDURJAGHJ-HEVIKAOCSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of N-terminal GST-tagged recombinant human TYRO3 (455 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 623.8, ALogP 4.49, HBA 9, HBD 3, PSA 121.77, QED 0.22
Compound (SMILES): O[C@H]1CC[C@H](n2cc(-c3ccc(CN4CCSCC4)cc3)c3cnc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)nc32)CC1
InChIKey: DFUJTEFXYCHBJU-SOAUALDESA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 635.68, ALogP 7.9, HBA 7, HBD 2, PSA 66.21, QED 0.21
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4ccc(F)c(OCc5ccc(Cl)c6ccoc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: ZWQNIWWZDWNMQA-QFIPXVFZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 616.02, ALogP 7.43, HBA 7, HBD 1, PSA 99.61, QED 0.18
Compound (SMILES): O=C(Nc1cnn(-c2ccc(C(=O)NC3CC3)cc2)c1)Nc1cccc2ccccc12
InChIKey: XUJNLEJUJSUBBO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 2947 nM (pChEMBL 5.53000020980835)
Descriptors: MW 411.47, ALogP 4.56, HBA 4, HBD 3, PSA 88.05, QED 0.45
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cncn3C)c2)cc1C(=O)OC
InChIKey: ITTYZZDTBOPNHG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of wild type PDGFRA (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 442.48, ALogP 3.29, HBA 6, HBD 2, PSA 102.32, QED 0.36
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCN(Cc2cnccn2)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: AATYMAQNUAXETH-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 590.62, ALogP 4.72, HBA 11, HBD 2, PSA 149.08, QED 0.28
Compound (SMILES): O=C1C(Cl)=C(NCCc2cccc(F)c2)C(=O)c2ncccc21
InChIKey: NIVRSGFRGILTHK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 incubated for 30 mins in presence of SAM and nucleosome by HTRF assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 330.75, ALogP 2.88, HBA 4, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](C(C)C)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2[C@@H](C)O)cc1
InChIKey: IGVNBXNMDSZURX-MJZINZTCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 723.07, ALogP 3.67, HBA 6, HBD 6, PSA 143.48, QED 0.12
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: CPWDPNAAVHWMCG-WMPKNSHKSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 632.65, ALogP 7.1, HBA 7, HBD 2, PSA 69.45, QED 0.22
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCCN3CCOCC3)cc12
InChIKey: MCKNDXYKSVNGPQ-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 460.58, ALogP 2.1, HBA 6, HBD 4, PSA 115.92, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\S/C(=C3\C(=O)Nc4ccc(F)cc43)C(=O)N2C2CC2)cc1
InChIKey: KOYNBCRNTNJJDG-WPVBHTSVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human Carbonic anhydrase IX catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 88.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 458.5, ALogP 2.56, HBA 6, HBD 2, PSA 121.93, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)Nc2cnn(-c3ccc(S(N)(=O)=O)cc3)c2-c2ccc(OC)cc2)cc1
InChIKey: GASMAQYFJBZASJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 493.55, ALogP 3.85, HBA 7, HBD 3, PSA 137.57, QED 0.36
Compound (SMILES): CN1CCC(c2cnc(Nc3ccc(F)cc3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: KGEUXPBUKRRSJO-UAPYVXQJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 399.51, ALogP 3.88, HBA 6, HBD 3, PSA 73.31, QED 0.71
Compound (SMILES): C=CC(=O)N1CC(c2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c(C(N)=O)c4cnc(C)cn34)cc2)C1
InChIKey: QIABKCPTXYNHDY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 544.62, ALogP 5.08, HBA 7, HBD 1, PSA 115.71, QED 0.29
Compound (SMILES): C[C@@]12CCC(CCOS(=O)(=O)O)C[C@H]1CCc1ccccc12
InChIKey: PTSJSHWOVWLMKC-RJPUVWTNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 324.44, ALogP 3.52, HBA 3, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(F)c3OC)nc2N1C(C)C
InChIKey: GEXFYIMVZPESLK-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 5158 nM (pChEMBL 5.289999961853027)
Descriptors: MW 471.58, ALogP 3.09, HBA 8, HBD 1, PSA 77.07, QED 0.69
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCO)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2Cc2c[nH]cn2)cc1
InChIKey: UQOIGYNOLVKLRF-AQSWXANUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 731.05, ALogP 3.62, HBA 6, HBD 6, PSA 151.93, QED 0.12
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2cc(O)c(O)c(Br)c2Br)cc1
InChIKey: LEFPAIRQKMENCA-VMPITWQZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.1, ALogP 4.92, HBA 4, HBD 2, PSA 66.76, QED 0.39
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCC(NC(=O)OC(C)(C)C)CC4)ccc3OC)nc2N1C1CCCC1
InChIKey: RMRKBQFQBLSXTK-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 6453 nM (pChEMBL 5.190000057220459)
Descriptors: MW 579.75, ALogP 5.23, HBA 9, HBD 2, PSA 112.16, QED 0.46
Compound (SMILES): Cc1cn2c(-c3ccc4c(c3)CCN(C#N)C4)c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c2cn1
InChIKey: CGLHOWHBNAPLOF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 515.58, ALogP 4.81, HBA 8, HBD 1, PSA 122.43, QED 0.33
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OCCCCCCCCCCCCOc1cc(CCCCC)cc(O)c1[C@@H]1C=C(C)CC[C@H]1C(=C)C
InChIKey: XGTQJSDHTXYZSP-JRTLPCBOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 human KOR receptor at 10 uM by cell-based radioligand binding assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 795.25, ALogP 15.95, HBA 4, HBD 2, PSA 58.92, QED 0.07
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCC(NC(=O)OC(C)(C)C)CC4)ccc3OCCO)nc2N1C1CCCC1
InChIKey: GZEGGIARWWFUGC-RUZDIDTESA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 609.77, ALogP 4.59, HBA 10, HBD 3, PSA 132.39, QED 0.37
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: TWYZSAIOUVVUQQ-IGMOWHQGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 840.14, ALogP 2.14, HBA 8, HBD 9, PSA 223.06, QED 0.03
Compound (SMILES): CCOC(=O)C(C)(C)NC(=O)c1c(O)c2ccccc2n(OCc2cscn2)c1=O
InChIKey: KMHFKKKKSLOVNZ-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-terminal His6-tagged recombinant human AspH (315 to 758 residues) extracted from Escherichia coli BL21 (DE3) cells using hFX-CP/2-OG as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.47, ALogP 1.86, HBA 9, HBD 2, PSA 119.75, QED 0.55
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc(OC)cc3)[nH]2)cc1
InChIKey: GHWXBWPKFFRDBI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.47, ALogP 2.66, HBA 5, HBD 4, PSA 108.14, QED 0.32
Compound (SMILES): Cc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)nc1
InChIKey: IANIKXYKEWAAKX-XWYKLZMASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 528.66, ALogP 5.78, HBA 6, HBD 1, PSA 79.82, QED 0.3
Compound (SMILES): Fc1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)c(F)c1
InChIKey: JAIJIRYGQKWPIA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 480.95, ALogP 5.58, HBA 5, HBD 0, PSA 45.4, QED 0.36
Compound (SMILES): Cc1sc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)cc1-c1ccccn1
InChIKey: ICQROMFUDCCYFH-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of DHX9 in human PBMC assessed as target engagement by measuring circBRIP1 incubated for 24 hrs by Taqman qPCR analysis
Measurement: EC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 387.49, ALogP 3.74, HBA 5, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): C[C@@](Oc1ccc(-c2cccc3ccccc23)cc1)(C(=O)O)c1ccccc1
InChIKey: RACIWMNCWUXKGH-VWLOTQADSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of polyhis-tagged recombinant human PTP1B (1 to 302 residues) extracted from Escherichia coli BL21 using p-nitrophenyl-phosphate as substrate by absorbance based analysis
Measurement: IC50 = 79100 nM (pChEMBL 4.099999904632568)
Descriptors: MW 368.43, ALogP 5.89, HBA 2, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): O=C(Nc1cnn(-c2cccc(NCc3ccncc3)c2)c1)Nc1cccc2ccccc12
InChIKey: HCHHUHRMNIFMLH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 434.5, ALogP 5.68, HBA 5, HBD 3, PSA 83.87, QED 0.32
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(OCCCNC(=O)CCCCCNC(=O)CCCCC[N+]4=C(/C=C/C=C/C=C5/N(C)c6ccc7ccccc7c6C5(C)C)C(C)(C)c5c4ccc4ccccc54)cc3)cc2)c1
InChIKey: OQZONRANHSJFGM-SMWREMLRSA-O
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Competitive binding affinity to human Integrin alphaVbeta6 incubated for 1 hrs in presence of LPA of TGF-beta1 by ELISA based spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1215.57
Compound (SMILES): O=C(C1CC1)N1CCC2(CC1)CN(c1nc3cc(OCC4CC4)cc(F)c3c(=O)[nH]1)C2
InChIKey: ICYHYDYTVRSSGQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.49, ALogP 2.69, HBA 5, HBD 1, PSA 78.53, QED 0.8
Compound (SMILES): CC(c1oc(=O)c2ccccc2c1-c1ccc(S(=O)(=O)N2CCOCC2)cc1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: FMKWSOBNIXEDSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 625.67, ALogP 3.58, HBA 12, HBD 2, PSA 179.56, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: AMBKREJFNJKWJN-LPYMAVHISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 401.45, ALogP 4.62, HBA 5, HBD 2, PSA 92.45, QED 0.17
Compound (SMILES): CCc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)s1
InChIKey: KQZJAHRSHUKVFD-GFCCVEGCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Partial agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 318.4, ALogP 2.12, HBA 4, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CS(N)(=O)=O)c4)n3)cc21
InChIKey: SZZMGLSADKOJKF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 in human MCF7 cells assessed as reduction in phosphorylation of RNA polymerase II at Ser5 residue incubated for 4 hrs by immunoblotting analysis
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 437.53, ALogP 2.7, HBA 6, HBD 3, PSA 127.07, QED 0.56
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3)cn2c1
InChIKey: HGZUOOGTXIMOKU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 520.37, ALogP 7.12, HBA 6, HBD 1, PSA 89.86, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)C(N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: JMOPVUWZIKIAGH-ZFPMURIJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat alpha3/beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 1686.98
Compound (SMILES): O=C(NCc1ccc(F)cn1)c1cc(Oc2cccnc2)c2sccc2n1
InChIKey: BXURFPFFOHYTCS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]methoxyPEPy from human mGlu5 receptor assessed as inhibition constant
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 380.4, ALogP 3.95, HBA 6, HBD 1, PSA 77, QED 0.57
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCC(CN4CCC(c5cccc6c5C(C)(C)c5nc(=O)c7c(Cl)cccc7n5-6)CC4)CC3)no2)C(C)C)cc1
InChIKey: VXLNSYNTGQHOOZ-FDPDJWOESA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 957.64, ALogP 8.77, HBA 12, HBD 2, PSA 149.93, QED 0.13
Compound (SMILES): COc1ccc(-c2ccc3cc(OCCCCCCC(=O)NO)ccc3n2)cc1
InChIKey: BBLDJCYQNLIDLW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) by fluorometric assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 394.47, ALogP 4.75, HBA 5, HBD 2, PSA 80.68, QED 0.29
Compound (SMILES): CN1CCC(c2cnc(Nc3nccs3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: UJVQGQWQALEDJT-SHTZXODSSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 388.54, ALogP 3.2, HBA 8, HBD 3, PSA 86.2, QED 0.72
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)on1
InChIKey: KVUGRPYRUAMKKO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed substrate addition and measured after 1 hr by Synergy MX microplate reader analysis
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 561.64, ALogP 6.12, HBA 9, HBD 4, PSA 156.43, QED 0.09
Compound (SMILES): Cc1ccccc1C(=O)/C=C/c1cc(O)c(O)c(Br)c1Br
InChIKey: RWICYWTZYJQJSX-VOTSOKGWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.08, ALogP 4.83, HBA 3, HBD 2, PSA 57.53, QED 0.43
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(F)c(OC(C)C)c1
InChIKey: JDWVWZPOMGWHAU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 447.51, ALogP 3.93, HBA 6, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): O=C(Oc1cccccc1=O)c1ccc([N+](=O)[O-])cc1
InChIKey: FYMMOYJRZNRRAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA-VA incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 271.23, ALogP 2.17, HBA 5, HBD 0, PSA 86.51, QED 0.48
Compound (SMILES): N#Cc1cccc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)c1
InChIKey: PGGSHDNDWJUNHE-UAPYVXQJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 392.51, ALogP 3.27, HBA 7, HBD 4, PSA 105.89, QED 0.62
Compound (SMILES): CC#CCn1cc(N(CC(C)C)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIKey: FGTORPPXJZPWPP-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of Aurora Kinase C (unknown origin) by mobility shift assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 453.57, ALogP 2.95, HBA 7, HBD 2, PSA 113.14, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1
InChIKey: YCROFLYCQNLCLD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged recombinant ARK1C3 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 379.44, ALogP 3.37, HBA 5, HBD 2, PSA 91.92, QED 0.39
Compound (SMILES): N#C[Se]CCCCc1ccn2c(=O)cc(CNCc3ccc(-c4ccccc4)cc3)nc2c1O
InChIKey: OKENXQUNHADDHI-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain in cells by Western blotting analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 517.49
Compound (SMILES): CC[C@@H](O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-QFBILLFUSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Antagonist activity at GluN1/GluN2C receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.44, ALogP 3.74, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(Cl)c3)ncc2C2CCN(CC3CCC(F)(F)CC3)CC2)CC1
InChIKey: YIICAVNGTCGDIA-HCGLCNNCSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 534.1, ALogP 6.59, HBA 6, HBD 3, PSA 73.31, QED 0.37
Compound (SMILES): Cn1ccc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(C(C)(C)N5CCN(CCO)CC5)cc4)cc3)c2)cc1=O
InChIKey: NKEIEWGQERELOS-PXLJZGITSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of N-terminal GST-tagged recombinant human TYRO3 (455 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 664.85, ALogP 4.41, HBA 9, HBD 3, PSA 125.95, QED 0.22
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4nc5ccc(OCCC(C)(C)O)cc5o4)C3)nc2C(N)=O)cn1
InChIKey: MALAUNPIQXEERD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal his-tagged recombinant human Axl (473 to end residues) extracted from baculovirus infected Sf9 cells preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 492.54, ALogP 2.34, HBA 11, HBD 3, PSA 157.45, QED 0.32
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)ncc2C2CCN(Cc3ccc(F)cc3)CC2)CC1
InChIKey: CHHXCAYSBZWPBV-ALOJWSFFSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 543.61, ALogP 6.47, HBA 6, HBD 3, PSA 73.31, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCCC(=O)NO)c4)c3)cc2)no1
InChIKey: PVVOHMUKMHUBPH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed substrate addition and measured after 1 hr by Synergy MX microplate reader analysis
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 575.67, ALogP 6.51, HBA 9, HBD 4, PSA 156.43, QED 0.08
Compound (SMILES): O=C(NO)c1cccc2[nH]c(C#Cc3ccccc3)cc12
InChIKey: BUXYPRRXXJARLJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6xHis/FLAG-tagged full length human recombinant HDAC1 (1 to 482 end residues) expressed in Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 276.3, ALogP 2.69, HBA 2, HBD 3, PSA 65.12, QED 0.36
Compound (SMILES): CC(C)CNC1c2ccccc2C=Cc2ccccc21.Cl
InChIKey: HPEDQKJCUZRXMG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at human GluN1/GluN2A receptor expressed in HEK293 cells assessed as inhibition of L-glutamate induced response at -40 mV membrane potential by patch clamp electrophysiology analysis
Measurement: IC50 = 22370 nM (pChEMBL 4.650000095367432)
Descriptors: MW 263.38, ALogP 4.51, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1
InChIKey: SSYHIKZQNQIBHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 392.44, ALogP 3.24, HBA 5, HBD 3, PSA 114.18, QED 0.63
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(NC(C)=O)c(CC)c2)n1
InChIKey: USEHVTMFFOSIPN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged recombinant ARK1C3 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 373.48, ALogP 3.22, HBA 5, HBD 2, PSA 91.92, QED 0.42
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc4ccccc4c3)[nH]2)cc1
InChIKey: AJPMPQDOOHLTNN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.51, ALogP 3.8, HBA 4, HBD 4, PSA 98.91, QED 0.25