lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(NC2CCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: AQLWSCZCZJWUMZ-SDQBBNPISA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 298.37, ALogP 2.27, HBA 5, HBD 2, PSA 66.38, QED 0.84
Compound (SMILES): CC(C)(C)C(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: JQVSZEZTHMVVPK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.57, ALogP 3.37, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3nnc(-c4cccnc4)n3)nc2)o1
InChIKey: ZKFKTDUVNYRFNI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylated histone-3 level incubated for 24 hrs by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.3, ALogP 2.17, HBA 9, HBD 0, PSA 108.3, QED 0.54
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CCN(CC#N)C(C)C3)n2)sn1
InChIKey: IYCVFSSCAPZAJP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 343.46, ALogP 2.33, HBA 8, HBD 1, PSA 80.97, QED 0.85
Compound (SMILES): CCCCS(=O)(=O)NCc1ccc(Nc2ncc(C)c(-c3cnn(C(C)C)c3)n2)cc1
InChIKey: HGTHLADJAXIWDU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 in human MOLM-13 cells
Measurement: IC50 = 1665.4 nM (pChEMBL 5.78000020980835)
Descriptors: MW 442.59, ALogP 4.19, HBA 7, HBD 2, PSA 101.8, QED 0.49
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3[nH]cnc3c2)C(=O)N1C
InChIKey: DPIAIAIQEINUNP-KDVQLTRESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 112.3 nM (pChEMBL 6.949999809265137)
Descriptors: MW 355.44, ALogP 2.38, HBA 5, HBD 2, PSA 82.61, QED 0.78
Compound (SMILES): O=C1NC(N[C@H]2CCCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RUQXGVGYNKIGJD-ONLLTHEQSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): CN1CC[C@@](C)(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1=O
InChIKey: KCTCLVINURCCIL-UUKWBXHYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 355.42, ALogP 1.33, HBA 6, HBD 2, PSA 86.69, QED 0.8
Compound (SMILES): N#CCCCCNC12CC3CC(C1)CC(NCC(=O)N1Cc4ccccc4C1)(C3)C2
InChIKey: TYRGMTLIHGLXIQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.57, ALogP 3.49, HBA 4, HBD 2, PSA 68.16, QED 0.65
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2nc(-c3ccc(Cn4cc(CCCF)nn4)s3)no2)cc1)C(=O)O
InChIKey: SQKUIDNBYAHJQB-HXUWFJFHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 (21 to 467 residues) expressed in NS0 cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 548.62, ALogP 3.39, HBA 10, HBD 2, PSA 153.1, QED 0.27
Compound (SMILES): O=C1NC(N[C@H](CO)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BBCSUMURJUYILA-MVMZHWFQSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 364.43, ALogP 2.45, HBA 6, HBD 3, PSA 86.61, QED 0.62
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: YDTHCIZMSQZYMR-PMLKFVNJSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 328.4, ALogP 1.63, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): CCC(=O)N1CCc2nc(Nc3ccc(C#N)cc3)nc(Oc3c(C)cc(C#N)cc3C)c2C1
InChIKey: RISPNOHMAQRTSD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 452.52, ALogP 4.67, HBA 7, HBD 1, PSA 114.93, QED 0.6
Compound (SMILES): Cc1cnc(Nc2ccc(CCNC(=O)CCCl)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: CFMSUVVOMJWJPC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 in human MOLM-13 cells
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 426.95, ALogP 4.26, HBA 6, HBD 2, PSA 84.73, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: HWWFUFVARXUGEB-ZHNGVTASSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as inhibition constant by surface plasmon resonance analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 2102.51
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCCNC[C@H](O)COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: LEIJPSNIPPNIDC-SFHVURJKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 476.55, ALogP 1.89, HBA 8, HBD 3, PSA 127.1, QED 0.25
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccccn4)n3)nc2)o1
InChIKey: ZTVLPDLCENUSAG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylated histone-3 level incubated for 24 hrs by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.3, ALogP 2.17, HBA 9, HBD 0, PSA 108.3, QED 0.54
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1ccnc2ccccc12
InChIKey: SBWDEIFOMNBGRY-MEMLXQNLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from D1 receptor in HEK293 cell membranes by scintillation counting method
Measurement: Ki > 3160 nM (pChEMBL 5.5)
Descriptors: MW 511.5, ALogP 6.04, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): Cc1cc(OS(N)(=O)=O)ccc1N(C)C(=O)c1ccc(-c2cc(C)c(O)c(C)c2)o1
InChIKey: PXNXKCMSTSXRMM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]E1 as substrate measured after 10 mins in presence of NADH by HPLC analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 430.48, ALogP 3.44, HBA 6, HBD 2, PSA 123.07, QED 0.64
Compound (SMILES): CC1(CN)CCN(c2cnc3c(N4CCCc5ncccc54)n[nH]c3n2)CC1
InChIKey: UHAKQNZKGHAEOT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: SHP2 is allosterically activated through binding of bis-tyrosyl-phorphorylated peptides to its Src Homology 2 (SH2) domains. The latter activation step leads to the release of the auto-inhibitory interface of SHP2, which in turn renders the SHP2 protein tyrosine phosphatase (PTP) active and available for substrate recognition and reaction catalysis. The catalytic activity of SHP2 was monitored using the surrogate substrate DiFMUP in a prompt fluorescence assay format.The inhibition of SHP2 by compounds of the disclosure (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.25 nM of SHP2 was incubated with of 0.5 μM of peptide IRS1_pY1172(dPEG8)pY1222 (sequence: H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQK-amide) After 30-60 minutes incubation at 25° C., the surrogate substrate DiFMUP (Invitrogen, cat #D6567, 100 μM final) was added to the reaction and the conversion of DiFMUP to 6,8-difluoro-7-hydroxyl-4-methyl coumarin (DiFMU) was monitored continuously for 10 minutes with excitation at 355 nm and emission at 460 nm using a microplate reader (PolarStar, BMG).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 378.48, ALogP 2.4, HBA 7, HBD 2, PSA 99.85, QED 0.72
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(C(=O)NC3CCCC3)no2)cc1O
InChIKey: MVXWTSCLROIDAP-UHFFFAOYSA-N
Target: YEATS domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULM3
Assay: Inhibition of YEATS2 YD domain (unknown origin) assessed as disruption of histone peptide binding using histone peptide as substrate by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.38, ALogP 2.42, HBA 5, HBD 2, PSA 95.67, QED 0.89
Compound (SMILES): COc1ccc2nccc(OC[C@H]3CC[C@H](NC(=O)c4ccc(I)c(F)c4)CC3)c2n1
InChIKey: GWBWGFSNCTYQQI-KOMQPUFPSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 relaxation activity measured for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.36, ALogP 4.75, HBA 5, HBD 1, PSA 73.34, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc(NC(=O)Cc2ccccc2)cn1)NO
InChIKey: TUTLONWPIGDEGH-CMDGGOBGSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using fluorogenic class IIa (Bos-Lys(trifluoroacetyl)-AMC) as substrate
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 297.31, ALogP 1.78, HBA 4, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): COc1cc(CNC(=O)CCCc2ccc(-c3cccnc3)s2)ccc1O
InChIKey: FYPNGDQODKJKJO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of allyl isothiocyanate induced intracellular calcium accumulation preincubated for 5 mins followed by allyl isothiocyanate stimulation by Fluo4-AM based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.49, ALogP 4.16, HBA 5, HBD 2, PSA 71.45, QED 0.61
Compound (SMILES): CCCCCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OCCOCC)c3CN1CC2
InChIKey: FJIQRQMSPDCJJA-QHCPKHFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in HEK-T cells assessed as cAMP production incubated for 30 mins in the presence of NKH-477 by fluorescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.6, ALogP 5.13, HBA 6, HBD 2, PSA 71.39, QED 0.46
Compound (SMILES): CCNc1cc(CNC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)ccn1
InChIKey: ARQMZHUCEQVMBR-QPXQOZNCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 493.53, ALogP 0.18, HBA 12, HBD 5, PSA 178.26, QED 0.24
Compound (SMILES): NC(=O)c1cn(-c2cccc(OC(=O)N3CCN(CCCc4ccccc4)CC3)c2)nn1
InChIKey: KFHSUNDNWPYLLL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 90 mins by liquid scintillation counter analysis
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 2.12, HBA 7, HBD 1, PSA 106.58, QED 0.61
Compound (SMILES): COc1cccc(CC2NC(=O)CN(Cc3ccccc3)C2=O)c1C
InChIKey: XFEUUMLTAKWOBW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human DOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 2.07, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3=CCCC3)c(F)c2F)[C@H]1NC(C)=O
InChIKey: QGTOVWUFQQKCII-SGIRGMQISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus A/Anhui/1/2005 (H5N1) neuraminidase H274Y mutant using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 476.56, ALogP 4.48, HBA 4, HBD 3, PSA 87.66, QED 0.46
Compound (SMILES): COc1ccc2c(c1)O[C@]1(CC2=O)CN2CCC1CC2
InChIKey: CLJIFNQAEUHJFJ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at 5-HT1B receptor in HEK293 cells by FMP dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.33, ALogP 2.12, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCCC4)C3)n2)sn1
InChIKey: OPRMTHPWLRWOPL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 369.5, ALogP 2.86, HBA 8, HBD 1, PSA 80.97, QED 0.87
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1F
InChIKey: IEQUQLPYQQVCNF-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of AspH (unknown origin) by SPE-MS analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 185.11, ALogP 0.62, HBA 3, HBD 2, PSA 87.49, QED 0.7
Compound (SMILES): CCC(=O)NC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: MGUWMYZSBBTPMS-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-KAT479 from SP-FLAG tagged human histamine H2 receptor expressed in HEK293T cells assessed as inhibition constant incubated for 60 min by scintillation counter analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 387.57, ALogP 3.43, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(CCOCOCCCOCCN=[N+]=[N-])[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIKey: CRZVEDVZYSFIST-HSZRJFAPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 (21 to 467 residues) expressed in NS0 cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 622.73, ALogP 4.58, HBA 11, HBD 1, PSA 190.05, QED 0.07
Compound (SMILES): N#Cc1ccc(-c2ccccc2)cc1OC(=O)[C@H]1[C@@H](c2ccccc2)[C@H](C(=O)O)[C@@H]1c1ccccc1
InChIKey: YHECONUSIINGSG-DZUOILHNSA-N
Target: Fatty acid-binding protein, brain (SINGLE PROTEIN), Homo sapiens
UniProt: O15540
Assay: Displacement of fluorescent probe ANS from FABP7 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 473.53, ALogP 6.03, HBA 4, HBD 1, PSA 87.39, QED 0.27
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(CC#N)CC4)cc3OC)c12
InChIKey: GHQQVSCOBBANBJ-IBGZPJMESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 493.62, ALogP 2.53, HBA 11, HBD 3, PSA 151.03, QED 0.34
Compound (SMILES): O=c1ccc2ccc(OC[C@@H](O)CNCCc3ccc4c(c3)OCO4)cc2o1
InChIKey: CPCBAPDLZUNVMM-INIZCTEOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 383.4, ALogP 2.09, HBA 7, HBD 2, PSA 90.16, QED 0.45
Compound (SMILES): CCOc1ccc(Cc2nc3cc(OC(=O)N(C)C)ccc3n2CCC(C)C)cc1
InChIKey: RIBGGMPGSBMYKE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Pseudo-irreversible inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 409.53, ALogP 5.13, HBA 5, HBD 0, PSA 56.59, QED 0.52
Compound (SMILES): COCC(NCc1ccc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC)c(OC)c2)s1)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIKey: SCXGELKJOAZSEC-ZFOACGMSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 expressed in baculovirus expression system using cAMP as substrate incubated for 2 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 770.73, ALogP 6.12, HBA 11, HBD 1, PSA 122.5, QED 0.09
Compound (SMILES): O=C1C(=O)N2CCc3cc4c(c5c3c2c1c1ccccc15)OCO4
InChIKey: FMLHJJVSHOCVAU-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 (unknown origin) aggregation incubated for 24 hrs by ThT assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.3, ALogP 2.81, HBA 4, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): O=C1NC(NC2CCCCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: SKKBUBMBPCJYKW-YBEGLDIGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 354.48, ALogP 3.83, HBA 5, HBD 2, PSA 66.38, QED 0.81
Compound (SMILES): CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1
InChIKey: YOBLOMMNBGNDQN-GPANFISMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human ASPC1 cells assessed as reduction in ERK phosphorylation measured after 4 hrs by HTRF assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 596.11, ALogP 5.31, HBA 9, HBD 2, PSA 103.33, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)NCc2ccccc2)c(OCc2c(C)noc2C)c1
InChIKey: DFPWEOAOFAQGNU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of C-terminal His tagged AKR1C3 (unknown origin) expressed in Escherichia coli incubated for 10 mins by fluorometric analysis
Measurement: IC50 = 23.68 nM (pChEMBL 7.630000114440918)
Descriptors: MW 350.42, ALogP 4.11, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): O=C(CCCc1ccc(-c2cccnc2)s1)NCCc1ccc(O)c(O)c1
InChIKey: YAJMQRDHVNIPEB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of allyl isothiocyanate induced intracellular calcium accumulation preincubated for 5 mins followed by allyl isothiocyanate stimulation by Fluo4-AM based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.49, ALogP 3.9, HBA 5, HBD 3, PSA 82.45, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(NC(=S)NCc4cccnc4)cc3)CC2)c2nonc12
InChIKey: AHISTVNZVIHZLD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human A2780 cells measured at 24 hrs
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 554.61, ALogP 2.52, HBA 10, HBD 2, PSA 159.63, QED 0.2
Compound (SMILES): CN1CCC(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1=O
InChIKey: VBBXMHIUOFXWPT-LHBGFZBUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 470.49, ALogP -1.23, HBA 11, HBD 4, PSA 173.65, QED 0.36
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C1CCC1
InChIKey: YODZFSMGOHOZRM-DZGUVLCISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 5618 nM (pChEMBL 5.25)
Descriptors: MW 412.56, ALogP 4.04, HBA 6, HBD 1, PSA 66.82, QED 0.7
Compound (SMILES): COc1cccc2c1nc(N)n1nc(C3CC3c3nc4ccccc4n3C)nc21
InChIKey: LHMAOXGKXICDLU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at Adenosine A2b receptor (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 385.43, ALogP 3.03, HBA 8, HBD 1, PSA 96.15, QED 0.51
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)N3CCN(CCCc4ccccc4)CC3)c2)o1
InChIKey: JMSBPALRPPPUGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 90 mins by liquid scintillation counter analysis
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 4.1, HBA 5, HBD 1, PSA 89.01, QED 0.59
Compound (SMILES): O=C1NC(NC[C@H](O)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: WREJZZXSNOJGIW-YMDFIQGPSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 364.43, ALogP 2.45, HBA 6, HBD 3, PSA 86.61, QED 0.62
Compound (SMILES): Cc1cc(COc2cccc3c2CCC3)ccc1CCC(=O)O
InChIKey: DMPMOVJTIUBBJN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human GAL4-fused RXRgamma LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 310.39, ALogP 4.08, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(NS(=O)(=O)c1cc(Cl)c(Cl)s1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: ZHQOZZGRYBFWOA-UHFFFAOYSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human Gal-1 expressed in Escherichia coli BL21 (DE3) by competitive fluorescence polarization assay
Measurement: Kd = 70800 nM (pChEMBL 4.150000095367432)
Descriptors: MW 536.25, ALogP 6.75, HBA 5, HBD 2, PSA 88.26, QED 0.3
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2cnc3c(Nc4ccc(S(=O)(=O)N5CCCC5)cc4)cc(N[C@H]4CC[C@H](N)CC4)nn23)c1
InChIKey: ZNTICKMCJPUPFO-HCGLCNNCSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 2435 nM (pChEMBL 5.610000133514404)
Descriptors: MW 638.82, ALogP 3.86, HBA 10, HBD 3, PSA 155.03, QED 0.25
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCCCC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIKey: URJZSMKRGBGVSM-ZZLFBYIISA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of recombinant SARS-CoV-2 Native Main protease expressed in Escherichia coli using using Edans-labeled substrate by FRET-based assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 560.16, ALogP 8.56, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): CCC(=O)N[C@@H]1CC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZLDZQAMPUPORQT-JFCYTAHASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]propionyl-pNPY from human Y2R expressed in CHO cells
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 1192.39
Compound (SMILES): O=c1cc(OCCCN2CCC(NCc3ccc(F)c(F)c3)CC2)c2ccc(-c3cccnc3)cc2o1
InChIKey: AAFCQPLQQXESIV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using fluorogenic polypeptide Mca-SEVNLDAEFRK(Dpn)RRNH2 as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 1806 nM (pChEMBL 5.739999771118164)
Descriptors: MW 505.57, ALogP 5.16, HBA 6, HBD 1, PSA 67.6, QED 0.25
Compound (SMILES): Cc1cc(CCCN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: GAWFKJAKVCTNQZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 627.9 nM (pChEMBL 6.199999809265137)
Descriptors: MW 492.49, ALogP 4.97, HBA 4, HBD 1, PSA 87.15, QED 0.53
Compound (SMILES): CC(c1ccc(F)cc1)n1cc(-c2cc(F)cc3cn[nH]c23)c(=O)[nH]c1=O
InChIKey: CRHYKOKAOCFFLD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type c-MET in human NCI-H1993 cells incubated for 4 hrs measured by HTRF assay
Measurement: EC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 368.34, ALogP 2.97, HBA 4, HBD 2, PSA 83.54, QED 0.58
Compound (SMILES): OC[C@@H](O)CNc1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: PQQOKJLKOKGORT-HNNXBMFYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wildtype IDH2 (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 488.39, ALogP 4.16, HBA 8, HBD 5, PSA 115.22, QED 0.3
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4noc(CN5CCNCC5)n4)cc3OC)nc2N1C1CCCC1
InChIKey: CQQFCBITQKNHPX-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 7.56 nM (pChEMBL 8.119999885559082)
Descriptors: MW 547.66, ALogP 3.19, HBA 11, HBD 2, PSA 124.78, QED 0.43
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@@H](O)CNCCC(c3ccccc3)c3ccccc3)cc2O1
InChIKey: DXDWVNUSAKQPCN-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as CRE-SPAP production measured after 5 hrs incubation
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 459.59, ALogP 4.98, HBA 5, HBD 2, PSA 67.79, QED 0.42
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc(Br)cc1
InChIKey: QHZWEMYLRQTCHK-WNCULLNHSA-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 by FP assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 771.62, ALogP 5.54, HBA 6, HBD 3, PSA 147.56, QED 0.23
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: QCHDHJOEPUQALZ-ZSOIEALJSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 326.42, ALogP 3.05, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): CC(c1ccc2c(-c3cnn(C)c3)cc(C(N)=O)nc2c1)c1cnn(CC(F)(F)F)c1
InChIKey: MBFYMVPUAOLJNA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK-499 from hERG expressed in HEK293 cells by automated patch-clamp assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.42, ALogP 3.64, HBA 6, HBD 1, PSA 91.62, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=CC(c3ccc(Br)cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: CAMAPKNMNKLJGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 563.46, ALogP 2.83, HBA 6, HBD 3, PSA 152.66, QED 0.42
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccc(O)cc2)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: CDNINLNBPIYEHO-AWQFTUOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: Inhibition of LOX (unknown origin) using arachidonic/linoleic acid as substrate preincubated for 5 mins followed by substrate addition measured after 10 mins by absorbance based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 400.42, ALogP 0.57, HBA 8, HBD 4, PSA 165.69, QED 0.36
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(F)cc4c3C(=O)N([C@@H](C(C)(C)O)C(F)(F)F)C4)cc2)o1
InChIKey: ZRDFRHZSBVCGRQ-FQEVSTJZSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.4, ALogP 4.51, HBA 5, HBD 1, PSA 79.46, QED 0.59
Compound (SMILES): O=C1NC(NCc2ccccc2C(F)(F)F)=N/C1=C\c1ccc2ncsc2c1
InChIKey: OYDWEMSWMQKSLK-CHHVJCJISA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 402.4, ALogP 3.93, HBA 5, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): COc1cc(-c2cnc(Nc3cc(N4CCN(C)CC4)nc(C)n3)s2)cc2c1C(=O)N(CC#N)CC2
InChIKey: NQANXDMJOUTFBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of SIK3 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 504.62, ALogP 2.93, HBA 10, HBD 1, PSA 110.51, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)CN(C(=O)CC(C)(C)NCC(=O)N1CCC[C@H]1C#N)C2
InChIKey: MWNHYFHRKOZRHN-SFHVURJKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of His-tagged human DPP-9 expressed in baculovirus infected sf9 cells using H-Gly-Pro-AMC as substrate by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.48, ALogP 2.11, HBA 4, HBD 1, PSA 76.44, QED 0.86
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])ccc1NCCc1c[nH]c2ccccc12
InChIKey: GOMFPMNFGUSIKQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) incubated for 2 hrs in presence of staurosporine by fluorescence based analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 325.32, ALogP 3.43, HBA 4, HBD 3, PSA 108.26, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=CC(c3ccccc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: PVFMDVQUGFYVGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 484.56, ALogP 2.07, HBA 6, HBD 3, PSA 152.66, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3c(F)cc(F)cc3Br)C2)nc1
InChIKey: FIFHTBRNDHDQRL-JTQLQIEISA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8195 nM (pChEMBL 5.090000152587891)
Descriptors: MW 476.3, ALogP 2.17, HBA 5, HBD 3, PSA 117.42, QED 0.63
Compound (SMILES): C[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C1CCCCC1
InChIKey: DGSCWEKDRWDCOB-DZZSIBQASA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 354.48, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): O=C(c1ccccc1Cl)n1nc(-c2ccccn2)nc1NCc1ccccc1
InChIKey: PVNXUXQPRPLIJL-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 389.85, ALogP 4.29, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): CCOc1cccc2c3c(oc12)CN(CCCCOc1ccc2ccc(=O)[nH]c2c1)CC3
InChIKey: AXKQMRWGFVRLJB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T coexpressing beta-arrestin-2 assessed as increase in cAMP accumulation incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 432.52, ALogP 4.89, HBA 5, HBD 1, PSA 67.7, QED 0.4
Compound (SMILES): Cc1cccc([C@@H]2c3ccsc3CCN2C(=O)CNCC(C)C)n1
InChIKey: OVUGAMKQXDOHDJ-IBGZPJMESA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of HHAT in human HEK293a SHH+ cells incubated with compound for 24 hrs followed by transferred into SHH-Light2 cells cellular incubated for 48 hrs by Renilla/Firefly luciferase reporter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.5, ALogP 3.17, HBA 4, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): CN(C)CCc1cc(F)c(F)c(C#Cc2cc(Cl)cc(N)n2)c1.Cl.Cl
InChIKey: BRGSDJBEVVLXOS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 65333 nM (pChEMBL 4.179999828338623)
Descriptors: MW 335.79, ALogP 3.1, HBA 3, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)CC[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: UVZHWHPRZYNZSE-XXMMZBMASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 814.02, ALogP 1.97, HBA 9, HBD 6, PSA 251.4, QED 0.1
Compound (SMILES): COc1cc(OC)c2sc3nncn3c2c1
InChIKey: WYOYUCDARFHOGX-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP10 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 235.27, ALogP 1.96, HBA 6, HBD 0, PSA 48.65, QED 0.68
Compound (SMILES): CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc5c(ccn5CCN(C)C)c4)n3)s2)CC1
InChIKey: URSAVMMLTMTCOJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 633.82, ALogP 6.2, HBA 9, HBD 1, PSA 96.25, QED 0.2
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)ccc(OCCNCCCF)c2F)N1C[C@H](C)C(=O)O
InChIKey: IBQHPNIHSLVBKS-PAPQREIWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alphaLBD (GST)) was assessed in competition assays using a LanthaScreen Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) detection end-point. For the LanthaScreen TR-FRET endpoint, a suitable fluorophore (Fluormone ES2, ThermoFisher, Product code P2645) and recombinant human Estrogen Receptor alpha ligand binding domain, residues 307-554 (expressed and purified in-house) were used to measure compound binding. The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1× ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1× AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 μM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 503.57, ALogP 4.83, HBA 4, HBD 3, PSA 77.59, QED 0.33
Compound (SMILES): Cc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)n1.Cl.Cl
InChIKey: TYOKPKQBOSYFBQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 39422 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.39, ALogP 2.53, HBA 4, HBD 1, PSA 55.04, QED 0.89
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(-c4ccoc4)n3n2)CC1
InChIKey: PSKCQQMTGKAPLU-XUTJKUGGSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 521.65, ALogP 4.2, HBA 9, HBD 3, PSA 130.79, QED 0.33
Compound (SMILES): Nc1nc(NC2=NC(c3ccccc3)=CC(c3ccccc3)O2)nc(N2CCOCC2)n1
InChIKey: OYEJRNICLFAULW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal GST-tagged human recombinant DPP-9 short form (1 to 863 residues) expressed in Sf9 cells using Ala-Pro-AMC dipeptide as substrate by fluorescence based assay
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 429.48, ALogP 2.87, HBA 9, HBD 2, PSA 110.78, QED 0.65
Compound (SMILES): COc1cc(-c2cnc3cc(NCCN4CCOCC4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: MGMOBQWMSWOTLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of full length SIK3 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 501.53, ALogP 3.25, HBA 8, HBD 2, PSA 89.36, QED 0.44
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CO)C(=O)NCc1ccccc1Cl
InChIKey: JKCDKQTULBVWML-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.99, ALogP 4.77, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)N2
InChIKey: DOGHBTFKIFSBRS-ZHTUCRFGSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as inhibition constant by surface plasmon resonance analysis
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 2140.6
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCC/C=C/CC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: RHKFMTJBXGSDML-QUBILLFKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at DOR (unknown origin) transfected in CHO cells co-expressing Galphaq15 assessed as increase in calcium mobilization by Fluo-4AM dye based assay
Measurement: EC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1136.32
Compound (SMILES): COc1cc(C(O)CC=C(C)C)c(OC)c2c1/C(=N/O)C=C/C2=N\O
InChIKey: NXQOILUNQMZUJD-KVOOEGMKSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BB3 stably overexpressed in human NCI-H1299 cells assessed as increase in intracellular calcium response and measured for 3 mins by FLIPR calcium 6 assay
Measurement: EC50 = 2382.32 nM (pChEMBL 5.619999885559082)
Descriptors: MW 346.38, ALogP 3.02, HBA 7, HBD 3, PSA 103.87, QED 0.43