lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(Br)cc(/C=C/C(=O)O)c2)cc1
InChIKey: LUHOWDOZEPLOLS-VOTSOKGWSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.23, ALogP 3.79, HBA 2, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(O)cc3)cs2)c(OC)c1
InChIKey: HEJLHRSYTRXIQY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) incubated for 1 hr in presence of NADPH and 7-BFC by fluorescence based analysis
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 313.38, ALogP 4.2, HBA 5, HBD 1, PSA 51.58, QED 0.78
Compound (SMILES): Oc1ccc2c(c1)sc1nncn12
InChIKey: IWIXTZQBCXYDRG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP1 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 191.22, ALogP 1.65, HBA 5, HBD 1, PSA 50.42, QED 0.59
Compound (SMILES): COc1cccc2nc(CCCN3CCC(c4ccccn4)CC3)sc12
InChIKey: QSXPHCNTIXEPIX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assessed as inhibition of forskolin stimulated cAMP production incubated for 30 mins by Lance ultra cAMP assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 367.52, ALogP 4.51, HBA 5, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CO)O[C@@H]([Se]c2ccc(S(N)(=O)=O)cc2)[C@@H]1OC(C)=O
InChIKey: CODOYFSQOXGEKI-ICUGJSFKSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to human recombinant carbonic anhydrase 5A assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 96.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 524.41
Compound (SMILES): CC[C@H]1CCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: AFMDWCUFHCSFCR-NSHDSACASA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 284.36, ALogP 2.81, HBA 5, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): Cc1ccc(CC(=O)O)cc1OCCC1(N2CCCC2)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: ACMXMPXDVGKDBB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha (167 to 468 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 514.09, ALogP 5.79, HBA 6, HBD 1, PSA 65.9, QED 0.41
Compound (SMILES): CC(O)CN(C(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CCN(C)CC1
InChIKey: NCJDLEZLPAYWRI-RSNJQQITSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (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 514.59, ALogP -0.66, HBA 12, HBD 4, PSA 168.02, QED 0.33
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: DNQFYDFLXGMRRF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2 using Lys-Ala-pNA as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 535.69, ALogP 5.73, HBA 4, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): CCOc1cccc2cc(CNCCCCCOc3ccc4c(c3)NC(=O)CC4)oc12
InChIKey: FPJWEGAZJREYOD-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 co-expressing G-alphai assessed as increase in cAMP accumulation incubated for 5 mins by BRET assay
Measurement: EC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 422.53, ALogP 5.06, HBA 5, HBD 2, PSA 72.73, QED 0.42
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: JFVISPBLQYTSHU-ATIZSFMBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity against mouse MC5R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 841.76, ALogP 0.2, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): C=CC(C)(C)C(OC(=O)c1ccco1)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
InChIKey: ULXFTGAEHNOYMW-KOJZRSEWSA-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 blockade of compound induced intracellular calcium response by measuring Bantag-1 pIC50 preincubated for 10 mins with Bantag-1 followed by compound addition and measured for 3 mins by FLIPR calcium 6 assay
Measurement: IC50 = 2.773 nM (pChEMBL 8.5600004196167)
Descriptors: MW 440.45, ALogP 4.33, HBA 9, HBD 2, PSA 123.08, QED 0.28
Compound (SMILES): CS(=O)(=O)N1CCCc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc21
InChIKey: RVPKZBCDJAUJOG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 444.48, ALogP 2.71, HBA 7, HBD 3, PSA 113.24, QED 0.56
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: DZGDAJDXLWCVEJ-XDJHFCHBSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA XII assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 357.4, ALogP 1.52, HBA 6, HBD 2, PSA 117.22, QED 0.81
Compound (SMILES): C[C@H]1CCCN1c1cc(-c2ccc[nH]2)nnc1N
InChIKey: SQZFINUAVDFPSU-VIFPVBQESA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 243.31, ALogP 2.04, HBA 4, HBD 2, PSA 70.83, QED 0.85
Compound (SMILES): COc1cccc(OCc2cn(-c3ccc4c(c3)B(O)OC4)nn2)c1
InChIKey: VPDVUJWSQKEZJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase VII assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 124.1 nM (pChEMBL 6.909999847412109)
Descriptors: MW 337.14
Compound (SMILES): COCC(Cc1ccccc1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: IDOKKOQIQLHASZ-ZDLGFXPLSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 392.48, ALogP 2.97, HBA 6, HBD 2, PSA 75.61, QED 0.63
Compound (SMILES): N#CSCC(=O)N1c2ccccc2Sc2ccc(C#N)cc21
InChIKey: GHDYRHSJOHGBSB-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) using Z-VVR-AMC as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.4, ALogP 3.9, HBA 5, HBD 0, PSA 67.89, QED 0.78
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3nnsc3c2)C(=O)N1
InChIKey: DDJAQBRJAZWAAX-AISSWFOISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 359.46, ALogP 2.17, HBA 7, HBD 2, PSA 88.5, QED 0.77
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(C3CCCCC3)c[nH]c12
InChIKey: WBCNIAOAPQJUPC-BSRSECMNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counter analysis
Measurement: EC50 = 20.84 nM (pChEMBL 7.679999828338623)
Descriptors: MW 567.73, ALogP 5.28, HBA 5, HBD 4, PSA 97.82, QED 0.34
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: BFZIDBAEKWSVSX-CMRDJVCKSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 382.53, ALogP 4.17, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): O=C1NC(NCc2ccccn2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: PAEKWZJLZMSTLB-AUWJEWJLSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 335.39, ALogP 2.31, HBA 6, HBD 2, PSA 79.27, QED 0.72
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)C2=Cc3ccccc3C2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: JQXPCRPAFWTXDG-LRMCMHORSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 45 mins by cAMP HTRF assay
Measurement: EC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 532.59, ALogP 4.62, HBA 8, HBD 0, PSA 109.11, QED 0.41
Compound (SMILES): Cc1c(-c2ccccc2)ccc2nc(-c3cccc(CNCCO)c3)[nH]c12
InChIKey: NYQPBXJWCKKTJV-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Mus musculus
UniProt: Q9D659
Assay: Binding affinity to mouse VISTA assessed as dissociation constant incubated for 10 mins by MST assay
Measurement: Kd = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 357.46, ALogP 4.29, HBA 3, HBD 3, PSA 60.94, QED 0.45
Compound (SMILES): COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1
InChIKey: YSTSHUWHIDBZAK-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of human recombinant ACLY by ADP-Glo assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 453.85, ALogP 4.58, HBA 5, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCNC(=O)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: RJRLHKGWKCXPER-SXWGZMFYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (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 456.46, ALogP -1.57, HBA 11, HBD 5, PSA 182.44, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=C1/S/C(=N/c3cccc(Cl)c3Cl)NC1=O)C(=O)N2
InChIKey: PDYKBILIDFANAY-PEZBUJJGSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 using ATF2 peptide as substrate incubated for 40 mins in presence of gamma-33-P-ATP by scintillation counting method
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 447.3, ALogP 4.17, HBA 5, HBD 3, PSA 99.66, QED 0.6
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(F)cc1)C(=O)N2
InChIKey: VYUDPEVFKCWPHR-DXVZALGRSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as binding constant by surface plasmon resonance analysis
Measurement: Kd = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 2144.56
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C1CC1
InChIKey: USSKXRGFNVFHFF-FNMPFJKNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 662.7 nM (pChEMBL 6.179999828338623)
Descriptors: MW 398.53, ALogP 3.65, HBA 6, HBD 1, PSA 66.82, QED 0.72
Compound (SMILES): CCCCCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2nc(-c3ccc(C)s3)no2)cc1
InChIKey: NDTTWNHVVUKYIR-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 (20 to 471 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 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 491.64, ALogP 5.06, HBA 7, HBD 1, PSA 113.6, QED 0.37
Compound (SMILES): COc1ccc(-n2nc(NC(=O)Nc3cccc(S(N)(=O)=O)c3)nc2-c2ccccc2)cc1OC
InChIKey: RRBKWQJBCXMXIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 494.53, ALogP 3.24, HBA 8, HBD 3, PSA 150.46, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(-c3cccnc3)cs2)c(OC)c1
InChIKey: FCEVWHIHGSZYEF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) incubated for 1 hr in presence of NADPH and 7-BFC by fluorescence based analysis
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.37, ALogP 3.89, HBA 5, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC/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: ACSHUAQTLUTMDJ-BFJBMLSWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at NPFF1R (unknown origin) transfected in CHO cells co-expressing Galphaq15 assessed as increase in calcium mobilization by Fluo-4AM dye based assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1150.35
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccc(C)cc1
InChIKey: RIFVVUUGERXWIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 412.45, ALogP 4.02, HBA 6, HBD 2, PSA 107.72, QED 0.6
Compound (SMILES): COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)N3CCN(CCCCCCCCCCCCCN[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2)N1C(=O)CCl
InChIKey: XQGWKMPLXWKSTO-ZVCIKWEESA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Induction of GPX4 degradation in human Gefitinib-resistant H1650 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 25.64 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1119.91
Compound (SMILES): Cc1ccc(-c2cc(=O)oc3cc(O[C@H](C)C(=O)N4CC5CCC(C4)N5C)ccc23)c(C)c1
InChIKey: APORIYKJQKKECQ-XEVCZEQESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP34A (unknown origin) using midazolam as substrate in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 446.55, ALogP 4.15, HBA 5, HBD 0, PSA 62.99, QED 0.56
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N(C)C)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: ZOIOIBRNCQVPHU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilite from human ERG (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.63, ALogP 4, HBA 7, HBD 0, PSA 55.01, QED 0.61
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(C(=O)c4ccc(S(N)(=O)=O)cc4)CC3)CC2)c1C
InChIKey: VXHZATHSABFUEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 484.62, ALogP 2.15, HBA 5, HBD 1, PSA 104.02, QED 0.72
Compound (SMILES): CN1CCN(c2nc(N)nc(CCC[Se]c3ccccc3)n2)CC1
InChIKey: LMXPHPCSIWBOGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 7376 nM (pChEMBL 5.130000114440918)
Descriptors: MW 391.38
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: JGJABYQWCCWLPP-QVTJDRNWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 359.43, ALogP 2.23, HBA 6, HBD 1, PSA 72.39, QED 0.79
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(CCCCF)[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIKey: BBPLRBWLQWBZIO-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 (20 to 471 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 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 495.6, ALogP 4.62, HBA 7, HBD 1, PSA 113.6, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(C(=O)N[C@H]3CCCN(C)C3)nn2C)c(Cl)c1
InChIKey: QLOHOGRMRUDDPM-LBPRGKRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 362.86, ALogP 2.57, HBA 5, HBD 1, PSA 59.39, QED 0.91
Compound (SMILES): CC([Se]c1cccc2ccccc12)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: FBLBVXAMGPEBFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 8962 nM (pChEMBL 5.050000190734863)
Descriptors: MW 427.41
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(CO)cc4)cc23)c1
InChIKey: KXUSCHVJJBSONI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 358.45, ALogP 4.06, HBA 4, HBD 2, PSA 65.04, QED 0.56
Compound (SMILES): COc1ccc2nccc(OC[C@@H]3CC[C@@H](NC(=O)c4cc(F)c(Br)c(F)c4)CO3)c2n1
InChIKey: NHXTWWVJRWMAAW-KGLIPLIRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 508.32, ALogP 4.04, HBA 6, HBD 1, PSA 82.57, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: SNJMPTCVRXGLLV-UHFFFAOYSA-N
Target: Glomulin (SINGLE PROTEIN), Homo sapiens
UniProt: Q92990
Assay: Inhibition of C-terminal His-tagged human recombinant FAP (27 to 760 residues) expressed in Sf9 insect cells using Z-Gly-Pro-7-amino-4-methylcoumarine as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 4.14, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): C[C@@H]1NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: CDHOQEHTFUNKKJ-DKXGLPMMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of sCy5-MT-I from human MC3R stably expressed in human HEK293 cells incubated for 2 hrs by Cheng-Prusoff equation based FACS analysis
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 965.07, ALogP -0.08, HBA 12, HBD 12, PSA 367.2, QED 0.03
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(C#N)nc2)[C@H](C)C1
InChIKey: ZUDFOFBHPJHVPB-GDBMZVCRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 403.49, ALogP 2.65, HBA 6, HBD 3, PSA 109.73, QED 0.6
Compound (SMILES): O=C1NC(NC23CC4CC(CC(O)(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: DPDVVGCNUWGGRS-XRVIQIRUSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 394.5, ALogP 2.8, HBA 6, HBD 3, PSA 86.61, QED 0.68
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCCN(S(=O)(=O)CCC(=O)O)C3)cc1C#N
InChIKey: GBHBXUPRNNLGHG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at S1P2 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin recruitment
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.56, ALogP 3.48, HBA 6, HBD 1, PSA 116.93, QED 0.59
Compound (SMILES): Clc1cc(-c2cn(Cc3cn4cc(CNCC5CCC5)ccc4n3)nn2)c2cn[nH]c2c1
InChIKey: DLXPJWPAKWEJKT-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of METTL3/METTL14 (unknown origin) by RapidFire mass spectrometry analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 446.95, ALogP 4.06, HBA 7, HBD 2, PSA 88.72, QED 0.39
Compound (SMILES): Cn1ccc2cc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)ccc21
InChIKey: NFTDGASFBRRENP-GRSHGNNSSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 3.56, HBA 4, HBD 2, PSA 58.42, QED 0.79
Compound (SMILES): COc1cccc2cc(CNCCCOc3ccc4ccc(=O)[nH]c4c3)sc12
InChIKey: JKJHTKJCOHWEQH-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 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 394.5, ALogP 4.31, HBA 5, HBD 2, PSA 63.35, QED 0.44
Compound (SMILES): O=C1NC(NC2CCCSC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: YSODDCRKIDDXKM-MLPAPPSSSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 344.46, ALogP 2.61, HBA 6, HBD 2, PSA 66.38, QED 0.82
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3CC[C@@H](OC)C3)cnn12
InChIKey: AMMBLQMVCFYBFU-HUUCEWRRSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to human wild type TYK2 JH2 domain (G556/D888) expressed in mammalian expression system
Measurement: Kd = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 492.52, ALogP 2.5, HBA 10, HBD 3, PSA 127.47, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(F)cc3)C2)nc1
InChIKey: MAAQNYHAYSKSLH-CYBMUJFWSA-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: Ki = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 379.42, ALogP 1.27, HBA 5, HBD 3, PSA 117.42, QED 0.74
Compound (SMILES): CN[C@@H](C)C(=O)NC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2
InChIKey: CQISSFUPPYBAEU-FMJDMSIASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.68, ALogP 3.16, HBA 8, HBD 2, PSA 92.9, QED 0.54
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CN)cc4ccccc43)CC2)CC1
InChIKey: URVRUMVGVFUGLH-PUZFROQSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP expressed in CHO cells membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 353.55, ALogP 4.95, HBA 3, HBD 1, PSA 34.19, QED 0.84
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)C3CCN(C(C)C)CC3)C2)cn(C)c1=O
InChIKey: WSHVXKCBHNIVJO-JOCHJYFZSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 489.66, ALogP 4.07, HBA 6, HBD 0, PSA 63.37, QED 0.54
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC4CCC(C3)N4CCC#N)n2)sn1
InChIKey: UGPDJSYAEGUOSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 369.5, ALogP 2.86, HBA 8, HBD 1, PSA 80.97, QED 0.87
Compound (SMILES): Cc1cnccc1-c1cc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc2s1
InChIKey: QGARYOVZZQZJNN-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of ePL-tagged wild type PI5P4Kgamma (unknown origin) expressed in HEK293 cells incubated for 60 mins at 38 degC followed by incubation for 3 mins at 46 degC and later for 3 mins at room temperature and later treated with EA-3 reagent for 60 mins by InCELL Pulse thermal stabilisation assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 396.5, ALogP 4.21, HBA 7, HBD 1, PSA 84.84, QED 0.56
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\CNc3ccc(F)cc32)c1C
InChIKey: JHWZPTAZWZKCEQ-LFIBNONCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using MEK1 as substrate incubated for 40 mins by gamma33P-ATP based scintillation counter analysis
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 384.5, ALogP 3.81, HBA 3, HBD 3, PSA 60.16, QED 0.68
Compound (SMILES): CN1C(=O)[C@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4cccnc43)c2)[C@H]2C[C@H]21
InChIKey: GMAWUPHGBKLOEK-MRUHUIDDSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK in human primary B cell assessed as inhibition of CD40L-stimulated nuclear translocation of p52 in cell based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 387.4, ALogP 0.46, HBA 6, HBD 2, PSA 114.34, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(COc2cccc(C(=O)O)c2)cc1
InChIKey: MJXOQKCMOQCDCH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full length human Nurr1 transiently transfected in HEK293T cells co-transfected with pFR-Luc-NBRE incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 284.36, ALogP 4.26, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): COc1ccc2sc3c([N+](=O)[O-])ccc(NCCC[C@@H]4CCCN5CCCC[C@H]45)c3c(=O)c2c1
InChIKey: SDIALEIKIKXUSO-DYESRHJHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 481.62, ALogP 5.79, HBA 7, HBD 1, PSA 84.71, QED 0.2
Compound (SMILES): CN1CCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1=O
InChIKey: MJXIIYIGVBRQNO-SDQBBNPISA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2704 nM (pChEMBL 5.570000171661377)
Descriptors: MW 341.4, ALogP 0.94, HBA 6, HBD 2, PSA 86.69, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1cccc(Cl)c1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: VZIYPNWVVYEAOU-QRFRQXIXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.07, ALogP 3.56, HBA 6, HBD 3, PSA 113.6, QED 0.29
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12
InChIKey: FFJRAFFUQOURPS-DZGCQCFKSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to human wild type TYK2 JH2 domain (G556/D888) expressed in mammalian expression system
Measurement: Kd = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 452.43, ALogP 2.04, HBA 9, HBD 3, PSA 118.24, QED 0.41
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2[nH]ncc2c1
InChIKey: YJKPCYDSZXIODK-WSVATBPTSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1079 nM (pChEMBL 5.96999979019165)
Descriptors: MW 361.45, ALogP 2.95, HBA 4, HBD 3, PSA 82.17, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIKey: JBTZGNCQFCDGNF-BJLQDIEVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.63, ALogP 3.23, HBA 6, HBD 3, PSA 120.32, QED 0.42
Compound (SMILES): Cc1cc(C)cc(C(N=[N+]=[N-])c2nc(SC(C)C)[nH]c(=O)c2C)c1
InChIKey: HSKXNGUSVVXTPI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate measured after 10 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.46, ALogP 4.6, HBA 4, HBD 1, PSA 94.51, QED 0.28
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCCNC(=N)N)C(N)=O
InChIKey: KUHFSOMJOLGPCY-MBEDZMRZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Binding affinity to mouse MC1R expressed in HEK293 cells assessed as inhibition constant by schild plot analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 855.78, ALogP 0.59, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2[nH]c(-c3ccccc3)cc12
InChIKey: XDCJXTNEYNEENX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 314.39, ALogP 4.26, HBA 3, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: OEVQTWCGWDOIFZ-SVSAJMPUSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 372.45, ALogP 2.3, HBA 7, HBD 2, PSA 92.68, QED 0.62
Compound (SMILES): COc1ccc2[nH]nc(CCN(C)C)c2c1
InChIKey: CPSSYKFYAHONTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 219.29, ALogP 1.68, HBA 3, HBD 1, PSA 41.15, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(-c3ccccc3)n(-c3ccc(Cl)cc3)n2)cc1
InChIKey: VZPXSEYTSFPPBI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 45 mins by ELISA
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 468.93, ALogP 3.88, HBA 6, HBD 3, PSA 132, QED 0.41
Compound (SMILES): CCNCC(=O)NC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2
InChIKey: OPVKFGSBWZTAPU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.68, ALogP 3.16, HBA 8, HBD 2, PSA 92.9, QED 0.51
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(NCCCCCCC(=O)NO)c12
InChIKey: OABQDWQBXSGEDG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC6 expressed in baculovirus infected Sf9 insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 452.52, ALogP 4.26, HBA 8, HBD 4, PSA 138.19, QED 0.16
Compound (SMILES): Cc1ncc(C(=O)N[C@H](C(=O)Nc2nccs2)C(C)C)s1
InChIKey: IPENTVHFINUVIU-JTQLQIEISA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Inhibition of HspA8 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.43, ALogP 2.3, HBA 6, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): COc1cc(C(=O)NO)ccc1Cn1ccc2cc(C(=O)NCC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)ccc21
InChIKey: WYYYPNVABFUNGR-VIBOSYLXSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant full-length human HDAC5 using FAM-RHKK (trifluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 487.6, ALogP 4.76, HBA 5, HBD 3, PSA 92.59, QED 0.33
Compound (SMILES): CN1CC(Oc2cnc(C#N)cc2-c2ccn3nc(NC(=O)C4CC4)cc3c2)C1
InChIKey: OYDTWNVVTPPDDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins in presence of 1 mM ATP
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 388.43, ALogP 2.31, HBA 7, HBD 1, PSA 95.55, QED 0.72
Compound (SMILES): Cc1ncccc1-c1cc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc2s1
InChIKey: MZCBHFVEGGXOPB-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of ePL-tagged wild type PI5P4Kgamma (unknown origin) expressed in HEK293 cells incubated for 60 mins at 38 degC followed by incubation for 3 mins at 46 degC and later for 3 mins at room temperature and later treated with EA-3 reagent for 60 mins by InCELL Pulse thermal stabilisation assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.5, ALogP 4.21, HBA 7, HBD 1, PSA 84.84, QED 0.56
Compound (SMILES): O=C1NC(NCc2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: KQCIEIGKPXQRLM-NVNXTCNLSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 334.4, ALogP 2.91, HBA 5, HBD 2, PSA 66.38, QED 0.72
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: ZFWXDDRJCAXAKK-UTWNGQRISA-N
Target: Glomulin (SINGLE PROTEIN), Homo sapiens
UniProt: Q92990
Assay: Inhibition of C-terminal His-tagged human recombinant FAP (27 to 760 residues) expressed in Sf9 insect cells using Z-Gly-Pro-7-amino-4-methylcoumarine as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.61, ALogP 3.24, HBA 5, HBD 3, PSA 90.9, QED 0.62
Compound (SMILES): Cl.Cl.NC[C@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: KQTVDEOSKNCLFA-ZKIUCNHRSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 363.45, ALogP 2.41, HBA 6, HBD 3, PSA 92.4, QED 0.62
Compound (SMILES): C1=C(c2n[nH]c3ccccc23)CNCC1
InChIKey: UQGCMOHWSAZKFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 199.26, ALogP 1.94, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(C4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)c3)c(Cc3ccccc3)c1COC2
InChIKey: OJCRNHCUTYXXFI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to recombinant BRD4 BD1 (unknown origin) assessed as dissociation constant measured for 1200 sec by bio-layer interferometry streptavidin sensor based assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 698.76, ALogP 3.32, HBA 12, HBD 1, PSA 144.55, QED 0.22
Compound (SMILES): Oc1ccc2c(c1)sc1nncn12
InChIKey: IWIXTZQBCXYDRG-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+ by proximity enhanced assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 191.22, ALogP 1.65, HBA 5, HBD 1, PSA 50.42, QED 0.59
Compound (SMILES): COc1cccc2nc(CCCN3CCC(c4ccccn4)CC3)sc12
InChIKey: QSXPHCNTIXEPIX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4 receptor stably expressed in CHO-K1 cells assessed as inhibition of forskolin stimulated cAMP production incubated for 30 mins by Lance ultra cAMP assay
Measurement: EC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 367.52, ALogP 4.51, HBA 5, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CO)O[C@@H]([Se]c2ccc(S(N)(=O)=O)cc2)[C@@H]1OC(C)=O
InChIKey: CODOYFSQOXGEKI-ICUGJSFKSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to human recombinant carbonic anhydrase 5B assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 524.41
Compound (SMILES): CC[C@H]1CCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: AFMDWCUFHCSFCR-NSHDSACASA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity to PXR (unknown origin) by Lanthascreen TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 284.36, ALogP 2.81, HBA 5, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): Cc1ccc(CC(=O)O)cc1OCCC1(N2CCCC2)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: ACMXMPXDVGKDBB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 514.09, ALogP 5.79, HBA 6, HBD 1, PSA 65.9, QED 0.41
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: DNQFYDFLXGMRRF-UHFFFAOYSA-N
Target: Glomulin (SINGLE PROTEIN), Homo sapiens
UniProt: Q92990
Assay: Inhibition of C-terminal His-tagged human recombinant FAP (27 to 760 residues) expressed in Sf9 insect cells using Z-Gly-Pro-7-amino-4-methylcoumarine as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.69, ALogP 5.73, HBA 4, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): CCOc1cccc2cc(CNCCCCCOc3ccc4c(c3)NC(=O)CC4)oc12
InChIKey: FPJWEGAZJREYOD-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 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 422.53, ALogP 5.06, HBA 5, HBD 2, PSA 72.73, QED 0.42
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: JFVISPBLQYTSHU-ATIZSFMBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Antagonist activity at mouse MC1R expressed in HEK293 cells assessed as reduction in NDP-MSH induced cAMP formation incubated for 2 hrs by AlphaScreen based schild plot analysis
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 841.76, ALogP 0.2, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): C=CC(C)(C)C(OC(=O)c1ccco1)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
InChIKey: ULXFTGAEHNOYMW-KOJZRSEWSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BB3 stably overexpressed in human HEK cells assessed as increase in IP-1 accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 440.45, ALogP 4.33, HBA 9, HBD 2, PSA 123.08, QED 0.28
Compound (SMILES): COc1cccc(OCc2cn(-c3ccc4c(c3)B(O)OC4)nn2)c1
InChIKey: VPDVUJWSQKEZJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 337.14
Compound (SMILES): COCC(Cc1ccccc1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: IDOKKOQIQLHASZ-ZDLGFXPLSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 392.48, ALogP 2.97, HBA 6, HBD 2, PSA 75.61, QED 0.63
Compound (SMILES): N#CSCC(=O)N1c2ccccc2Sc2ccc(C#N)cc21
InChIKey: GHDYRHSJOHGBSB-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of Cathepsin G (unknown origin) measured for 1 to 2 hrs by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.4, ALogP 3.9, HBA 5, HBD 0, PSA 67.89, QED 0.78
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: BFZIDBAEKWSVSX-CMRDJVCKSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2738 nM (pChEMBL 5.559999942779541)
Descriptors: MW 382.53, ALogP 4.17, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): O=C1NC(NCc2ccccn2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: PAEKWZJLZMSTLB-AUWJEWJLSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 335.39, ALogP 2.31, HBA 6, HBD 2, PSA 79.27, QED 0.72