lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1NCCc1c[nH]c2ccccc12
InChIKey: RWKMHYNDBBVNAX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) assessed as dissociation constant by ITC assay
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 348.32, ALogP 4.54, HBA 2, HBD 3, PSA 65.12, QED 0.63
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCCC(C(=O)NCc5cccc(C)c5)C4)ncnc3n2)cc1
InChIKey: BJCBYCGXWGPXJQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 440.55, ALogP 3.97, HBA 6, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: UIGTUQYATKMIBR-ONYONGPHSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 6849 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1857.09
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C(C)n2nccn2)cc1O
InChIKey: AGJUGOFAIPQXTD-MWSTZMHHSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Mus musculus
UniProt: P52480
Assay: Binding affinity to PKM2 in mouse BV-2 cells by Western blot analysis
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 339.44, ALogP 4.31, HBA 5, HBD 2, PSA 71.17, QED 0.81
Compound (SMILES): O=C(O)/C=C/c1nc(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIKey: BNHVXCXHEFVYFX-VOTSOKGWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at full length human RXR alpha expressed in HEK293T cells measured after 16 hrs by Dual-glo luciferase assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 427.3, ALogP 6.14, HBA 3, HBD 1, PSA 63.33, QED 0.4
Compound (SMILES): [2H]C([2H])(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C(C)(C)Oc1cccc(Cl)c1
InChIKey: RDZZBPHZWCRITM-RIERNIPTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 496, ALogP 2.85, HBA 6, HBD 3, PSA 122.83, QED 0.38
Compound (SMILES): O=C(NC(CCCCNC(=O)c1ccc(I)cc1)C(=O)O)N[C@@H](CNc1c(O)c(=O)c1=O)C(=O)O
InChIKey: TZFKHLCFYAXPQH-ABLWVSNPSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA (unknown origin) assessed as inhibition constant incubated for 60 mins in presence of NAAG
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 602.34, ALogP -0.19, HBA 8, HBD 7, PSA 211.23, QED 0.09
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc(Cl)c(C(=O)NCc3cn(-c4cc(Cl)ccn4)nn3)c2)c1
InChIKey: AMEWBRTYWLDRCG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
Measurement: IC50 = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 517.4, ALogP 3.94, HBA 7, HBD 2, PSA 118.87, QED 0.38
Compound (SMILES): Cc1cnc(Nc2ccc(CNC(=O)/C=C/CN(C)C)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: RTHQRUSCMJZYFT-VOTSOKGWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 880.4 nM (pChEMBL 6.050000190734863)
Descriptors: MW 433.56, ALogP 3.71, HBA 7, HBD 2, PSA 87.97, QED 0.5
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1nc(-c2cnn(C)c2)c2cc[nH]c2n1
InChIKey: ZUACRFGWHXJVGX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 405.46, ALogP 2.95, HBA 8, HBD 2, PSA 93.12, QED 0.53
Compound (SMILES): Cc1ccccc1-n1cc(C(C)C)c2cc(-c3nc(C(C)(C)O)n(C)n3)c(F)cc2c1=O
InChIKey: IIPLSPGUZDMYKL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate and CoQ6 as substrate by DCIP dye based spectrophotometry analysis
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 434.52, ALogP 4.58, HBA 6, HBD 1, PSA 72.94, QED 0.51
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2o1)S(=O)(=O)c1ccc(N)cc1
InChIKey: BRQIORONDKOADR-IZZNHLLZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu-(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DABCTL)-Arg as substrate preincubated with compound for 20 to 30 mins followed by substrate addition and measured after 10 mins by FRET analysis
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 535.67, ALogP 4.06, HBA 6, HBD 3, PSA 125.87, QED 0.25
Compound (SMILES): O=C(/C=C/S(=O)(=O)c1ccccc1Cl)NCCc1ccccc1
InChIKey: LRQVDERBRUKUSN-ACCUITESSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as reduction of IL-1beta production
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 349.84, ALogP 2.99, HBA 3, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): FC(F)(F)c1ccc(C(CCc2c[nH]cn2)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: AXLPNOBVTJBDEJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 31988.95 nM (pChEMBL 4.5)
Descriptors: MW 398.35, ALogP 6.21, HBA 1, HBD 1, PSA 28.68, QED 0.51
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)NCC(O)CNCc1ccccc1
InChIKey: LYPYECBUODEXHF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 388.51, ALogP 3.48, HBA 3, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): O=S(=O)(Oc1ccccc1Br)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: TVVULURNZJENJS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 565.45, ALogP 5.2, HBA 7, HBD 1, PSA 90.65, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)CC1)C2
InChIKey: PLVJFQLTLNVOKN-VOTSOKGWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 514.6, ALogP 3.07, HBA 7, HBD 2, PSA 122.24, QED 0.32
Compound (SMILES): NCCOCCOCCNC(=O)c1cccc(NC(=O)OC2CCN(C(=O)c3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)c1
InChIKey: PDPLHRMLRXYXEL-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Ki = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 614.7, ALogP 3.8, HBA 8, HBD 4, PSA 160.9, QED 0.17
Compound (SMILES): CN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)NC(=O)c1ccccc1O
InChIKey: CYNJFOMDXQCDEH-XWXWGSFUSA-N
Target: Trehalose monomycolate exporter MmpL3 (SINGLE PROTEIN), Mycolicibacterium smegmatis
UniProt: A0QP27
Assay: Binding affinity to Mycobacterium smegmatis MmpL3 by surface plasmon resonance assay
Measurement: Ki = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.48, ALogP -1.66, HBA 12, HBD 5, PSA 206.02, QED 0.27
Compound (SMILES): C#Cc1cc(CN2CCN(C(=O)C=C)CC2)cc(F)c1-c1c(O)cccc1Cl
InChIKey: LRJRLUOCKAVWJI-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-His tagged GDP-bound human KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli assessed as inhibition of GTPgammaS KRAS G12C mutant/SOS/GST-Raf RBD interaction using GST-Avi-Tev- tagged Raf-1 as substrate preincubated for 4 hrs followed by substrate addition in presence of SOS1 by FRET assay
Measurement: IC50 = 13610 nM (pChEMBL 4.869999885559082)
Descriptors: MW 398.87, ALogP 3.66, HBA 3, HBD 1, PSA 43.78, QED 0.63
Compound (SMILES): NC(=O)C1Cc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: LIJMACARAIRPNI-KEKNWZKVSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 507.6, ALogP 3.11, HBA 7, HBD 2, PSA 119.03, QED 0.41
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: RNHKPFQDOZLOPT-INIZCTEOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of [35S]GTPgammaS incorporation preincubated for 15 mins followed by [35S]GTPgammaS addition and measured after 60 min by liquid scintillation spectroscopic analysis
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 457.38, ALogP 3.75, HBA 4, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CN(Cc1ccc(C(N)=O)cc1)CC2
InChIKey: JKRUGAQPOLFZBE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as assessed as reduction of biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 529.6, ALogP 5.03, HBA 8, HBD 2, PSA 140.95, QED 0.34
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)CCCc1ccccc1
InChIKey: IYVVHRDFGKXWKN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 481.33, ALogP 3.52, HBA 4, HBD 1, PSA 64.63, QED 0.44
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CN3CCC2CC3)s1
InChIKey: WTJNRVYFGMAGPI-SFHVURJKSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 486.99, ALogP 3.69, HBA 9, HBD 1, PSA 102.36, QED 0.53
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2CCN(C(=O)CNc3ccc(Cl)c(Cl)c3)CC2)cc1O
InChIKey: MNSQHAZDGKXRAH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 19.62 nM (pChEMBL 7.710000038146973)
Descriptors: MW 481.34, ALogP 2.73, HBA 6, HBD 4, PSA 131.86, QED 0.48
Compound (SMILES): O=C(O)c1ccc(NC(=O)C(Cc2ccccc2)n2cc3c(cc2=O)-c2cc(Cl)ccc2CC2(CC2)NC3=O)cc1
InChIKey: IJIWFVZSETXIFG-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Measurement of FXIa Inhibition: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). 1 μl of the diluted substance solutions is placed into each of the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm). The measured emissions of the test batches with test substance are compared to those of control batches without test substance (only dimethyl sulphoxide instead of test substance in dimethyl sulphoxide), and IC50 values are calculated from the concentration/activity relationships.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 568.03, ALogP 5.11, HBA 5, HBD 3, PSA 117.5, QED 0.3
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCC(C(=O)NN)C1
InChIKey: MTAVYTPKDZKKPH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 493.99, ALogP 4.27, HBA 6, HBD 2, PSA 86.05, QED 0.3
Compound (SMILES): CN(C)C(=O)N1CCC(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: LQSRXUCPMMXTPD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 427.42, ALogP 4.29, HBA 3, HBD 0, PSA 30.03, QED 0.7
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cc(NC5CCC5)ncn4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: FWOOHCKJEYAWAX-QPXQOZNCSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 506.53, ALogP 0.43, HBA 13, HBD 5, PSA 191.15, QED 0.24
Compound (SMILES): O=C(Nc1nc2ccccc2s1)N(CCO)C1CC1
InChIKey: COTLJEXBOWYMNF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human A1R expressed in Flp-In-CHO cells assessed as NECA-mediated reduction in forskolin-stimulated cAMP accumulation incubated for 30 to 60 mins followed by forskolin/NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.74 +/- 0.08 No_unit)
Measurement: EC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 277.35, ALogP 2.28, HBA 4, HBD 2, PSA 65.46, QED 0.9
Compound (SMILES): CCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)s1
InChIKey: POCNFUDIFYTEJP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 583.72, ALogP 4.67, HBA 10, HBD 2, PSA 112.58, QED 0.29
Compound (SMILES): COc1cc(F)ccc1C1CCN([C@@H]2CCC3(C2)CN(C(=O)C2COC2)C3)CC1
InChIKey: PGHIFKDWJWSHAZ-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Activation of human muscarinic M1 receptor expressed in HEK293 cells incubated for 3 mins by Calcium flux assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 402.51, ALogP 3.04, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](NC(=O)[C@@H]5CCCN5)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: FRLGWRYFNSFURN-VUQOTYAVSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 (unknown origin) overexpressing human KBV cells mediated efflux assessed as adriamycin IC50 using adriamycin as substrate at 5 uM
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 572.88, ALogP 5.59, HBA 5, HBD 4, PSA 90.82, QED 0.35
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)ccc1OC(C)(C)C(=O)O
InChIKey: IUCGEAQWFIADEL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 450.41, ALogP 4.22, HBA 4, HBD 1, PSA 87.15, QED 0.67
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCN(C[C@H]4CC[C@@H](CSC(C)(C)[C@H](NC(=O)C5(F)CC5)C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)CC4)CC3)cc2OC)ncc1Cl
InChIKey: HKSBXNVKPFTBIG-ASVLSVEYSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VHL/Elongin C/Elogin B (unknown origin) using FAM-DEALA-Hyp-YIPMDDDFQLRSF as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1019.71
Compound (SMILES): Cc1c(OCCNCCCF)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CCC(=O)O
InChIKey: VFDFZWVNAVIIKM-XGCWNURASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 485.58, ALogP 4.75, HBA 4, HBD 3, PSA 77.59, QED 0.34
Compound (SMILES): C=C1CC[C@@](C)([C@H](C)CC(=O)C[C@@](C)(C(=O)O)[C@]2(C(=C)C)C=C3CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@H]3CC2)[C@@]12CCC1=C2CC[C@H]2C(C)(C)C(=O)CC[C@]12C
InChIKey: WNVYWJUNLDGALJ-FCVGKRPMSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ACL (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 769.12, ALogP 11.89, HBA 4, HBD 2, PSA 108.74, QED 0.23
Compound (SMILES): Cn1ncc2cc(-c3ncc4c(ccn4CC4CCNCC4)c3-c3ccc(C#N)c(F)c3)ccc21
InChIKey: VHEQDWAPASOEAO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 464.55, ALogP 5.27, HBA 6, HBD 1, PSA 71.46, QED 0.39
Compound (SMILES): CC1(C)C[C@H](CO)N(C(=O)C(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)C1
InChIKey: PQENWIRJAJUBQD-UFUCKMQHSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 578.55, ALogP 6.48, HBA 3, HBD 2, PSA 69.64, QED 0.33
Compound (SMILES): Cn1cc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1
InChIKey: OYPAIWUICVJMDA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA
Measurement: IC50 = 7.32 nM (pChEMBL 8.130000114440918)
Descriptors: MW 484.5, ALogP 2.3, HBA 8, HBD 1, PSA 114.59, QED 0.42
Compound (SMILES): C=CC(=O)NCCC(=O)N1CCC(C2C(=O)Nc3cc(Cl)ccc32)CC1
InChIKey: SYSXQPGYPPXDGF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His/SUMO-tagged SARS-CoV-2 NSP14 expressed in Escherichia coli Rosetta 2 (DE3) PlysS cells using 5'GpppACCCCCCCCC-Biotin 3' and 3H-SAM as substrates incubated for 30 mins by TopCount scintillation proximity assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 375.86, ALogP 2.31, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)c(C1=C(c3ccccc3C)C(=O)NC1=O)cn2CCCn1ccnc1
InChIKey: QVWUCSHHYKWIRU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 424.5, ALogP 4.11, HBA 5, HBD 1, PSA 68.92, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccccc1)Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)C2=O
InChIKey: QWBCODFVSNRSGO-RIFQWCRFSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Competitive inhibition of VPS34 (unknown origin) incubated for 15 mins in presence of ATP by ELISA
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 394.43, ALogP 5.48, HBA 4, HBD 0, PSA 52.6, QED 0.33
Compound (SMILES): N#Cc1ccc(C(CCc2ccc(O)cc2)n2cncn2)cc1
InChIKey: JEBVZHAGPLZEJD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 304.35, ALogP 3.08, HBA 5, HBD 1, PSA 74.73, QED 0.79
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(OC4CC5(CC5)C4)C3)n2)sn1
InChIKey: YHBWHSCISDHNCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 396.52, ALogP 3.73, HBA 8, HBD 1, PSA 86.96, QED 0.8
Compound (SMILES): O=C(Nc1c2c(nn1-c1ccc(F)c(F)c1)CSC2)c1cccc2ccccc12
InChIKey: RZIPZYLOBHZTAB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 407.45, ALogP 5.3, HBA 4, HBD 1, PSA 46.92, QED 0.5
Compound (SMILES): Fc1cccc(-c2cncc(-c3ccc(C(F)(F)F)c(F)c3)c2)c1
InChIKey: LPTLQEQGMKUJDU-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.27, ALogP 5.71, HBA 1, HBD 0, PSA 12.89, QED 0.55
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccc3occc3c2)cc1
InChIKey: ZHKYFIVNPRVSJV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 304.35, ALogP 4.68, HBA 2, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): Cn1cc(-c2ccc(OS(=O)(=O)C3CC4OC3C(c3ccc(O)cc3)=C4c3ccc(O)cc3)cc2)cn1
InChIKey: NNCZLSLIWRYYFM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 516.58, ALogP 4.36, HBA 8, HBD 2, PSA 110.88, QED 0.37
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1F
InChIKey: MXOPBGILDOBPOA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 512.36, ALogP 7.54, HBA 4, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): Cc1cc2cnc(-c3nc4cc(Cl)ccc4[nH]3)nc2n1Cc1cccnc1N(C)S(C)(=O)=O
InChIKey: GXOOVHLYHHEEPZ-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of human SRPK1 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 481.97, ALogP 3.78, HBA 7, HBD 1, PSA 109.66, QED 0.41
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCCN(C(=O)CC5CCN(CC(O)CO)CC5)CC4)cc1F)(C3)C2
InChIKey: NWUNBJBSANSGSZ-KYMJIQJLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 627.85, ALogP 4.19, HBA 6, HBD 4, PSA 108.38, QED 0.33
Compound (SMILES): O=C(NCc1ccccc1)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: QBCHCTFSFPYSDK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 458.61, ALogP 3.71, HBA 3, HBD 3, PSA 73.47, QED 0.62
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccco2)n2c(nc3cc(F)c(F)cc32)N1
InChIKey: OGKBEAWRQCINLP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 373.36, ALogP 4.15, HBA 6, HBD 1, PSA 69.29, QED 0.7
Compound (SMILES): O=C(O)c1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc[nH]3)C2=O)cc1
InChIKey: XZSXRFQYJMTUKM-AQTBWJFISA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated histone H4 peptide and [3H]Acetyl-CoA as substrates preincubated for 20 mins followed by substrate addition and measured after 4 hrs by MicroBeta microplate counter analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 357.37, ALogP 3.55, HBA 3, HBD 2, PSA 85.76, QED 0.7
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc4c(c3)OCO4)c2C)cc(OC)c1CNCCNC(C)=O
InChIKey: HPRGLYMHZHSKBH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Ig-tagged PD-1 (unknown origin)/His-tagged PD-L1 (unknown origin) protein-protein interaction preincubated with PD-L1 for 15 mins followed by PD-1 addition measured after 15 mins by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 492.57, ALogP 4.21, HBA 7, HBD 2, PSA 87.28, QED 0.39
Compound (SMILES): CN(C)CCCOc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1
InChIKey: LZOSIMZELBRXCR-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 426.54, ALogP 4.61, HBA 5, HBD 1, PSA 67.87, QED 0.48
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCCNc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: XETBTLFBEYTSGJ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Induction of CBP degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 795.9, ALogP 4.41, HBA 11, HBD 3, PSA 180.75, QED 0.14
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc(-c5cccs5)cc4)c3c2)cc1
InChIKey: PHHDEGOCIFEOSG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 481.63, ALogP 6.1, HBA 5, HBD 2, PSA 62.19, QED 0.3
Compound (SMILES): C[C@H](COc1sc(S(C)(=O)=O)c2c1CC(F)(F)[C@H]2O)C(F)(F)F
InChIKey: OBDBAEQKQSFFSR-XRGYYRRGSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to human recombinant HIF-2alpha (240 to 350 residues) assessed as as dissociation constant by ITC analysis
Measurement: Kd = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 380.36, ALogP 2.95, HBA 5, HBD 1, PSA 63.6, QED 0.82
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(C(=O)N4CCC(C(=O)N(CO)CO)CC4)cc1F)(C3)C2
InChIKey: HXXQTICKPYWNLU-JRBPCRLRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 530.64, ALogP 3.28, HBA 5, HBD 4, PSA 122.21, QED 0.42
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(F)cc2)s1
InChIKey: CGVKHOKOZXJVEF-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.37, ALogP 3.31, HBA 6, HBD 1, PSA 77, QED 0.79
Compound (SMILES): Nc1ccc2[nH]nc(C3=CCCNC3)c2c1
InChIKey: XHIORJNUVOCYKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 2852 nM (pChEMBL 5.539999961853027)
Descriptors: MW 214.27, ALogP 1.52, HBA 3, HBD 3, PSA 66.73, QED 0.63
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1cc(F)c(N2CC3(C2)CS(=O)(=O)C3)c(F)c1
InChIKey: SPZKSWFQDFPDCO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 (unknown origin)
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 416.45, ALogP 2.96, HBA 5, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(CNCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: JMACUYBDFNUQSF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant human BRD3 BD1 (24 to 144 residues) assessed as inhibition constant by fluorescence polarization binding assay
Measurement: Ki = 18.52 nM (pChEMBL 7.730000019073486)
Descriptors: MW 714.27, ALogP 6.48, HBA 8, HBD 3, PSA 121.25, QED 0.11
Compound (SMILES): C[C@H](c1ccccc1)n1nnc2cnc3ccc(-c4cccnc4)cc3c21
InChIKey: APPFKBNKSRWOQT-OAHLLOKOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 351.41, ALogP 4.65, HBA 5, HBD 0, PSA 56.49, QED 0.47
Compound (SMILES): O=c1[nH]cnc2ccc(/C=C/c3ccc(F)cc3)cc12
InChIKey: QPPQPUFOJKYDOE-OWOJBTEDSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 266.28, ALogP 3.23, HBA 2, HBD 1, PSA 45.75, QED 0.72
Compound (SMILES): Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1
InChIKey: VZLZOXQWBKRYNK-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.22, ALogP 1.54, HBA 3, HBD 3, PSA 83.38, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)C1CC(NC(=O)[C@H](CO)NC(=O)C2CCC(=O)N2)CN1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(N)=O
InChIKey: DNXQJSPVBMAVQG-FXBXFSRVSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Stage V-VI Xenopus laevis Oocytes assessed as inhibition of acetylcholine-induced current in presence of acetylcholine by electrophysiological recording
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1763.09
Compound (SMILES): Cn1ncc2cc(-c3cc(C(N)=O)ccc3NCCN3CCCCC3)ccc21
InChIKey: BBNHXGIBALMJMP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.49, ALogP 3.24, HBA 5, HBD 2, PSA 76.18, QED 0.69
Compound (SMILES): Cc1cc(C#N)ccc1-c1c(-c2ccc3c(cnn3C)c2)ncc2c1ccn2CC1CCNCC1
InChIKey: KIUWPJWRKRNSIV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 460.59, ALogP 5.44, HBA 6, HBD 1, PSA 71.46, QED 0.39
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(C(F)(F)F)o2)C1
InChIKey: QKWXCXKERDPQID-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA
Measurement: IC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 538.46, ALogP 4.18, HBA 7, HBD 1, PSA 109.91, QED 0.34
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCN2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)CC2)C(C)(C)C)cc1
InChIKey: XWTKYEZDEXRCBK-RVCBHFSWSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins in presence of ATP by fluorescence based microplate reader analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 930.21, ALogP 5.46, HBA 11, HBD 5, PSA 206.27, QED 0.08
Compound (SMILES): N#Cc1c(O)c(C(=O)CCC(=O)O)nc2cc(Cc3ccccc3)ccc12
InChIKey: CDYYSGVUVWACBS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of human recombinant KDM5B assessed as decarboxylation of [1-14C] alphaKG by measuring 14CO2 release using H3K4me3 as substrate incubated for 1 hr
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 360.37, ALogP 3.45, HBA 5, HBD 2, PSA 111.28, QED 0.65
Compound (SMILES): CC(c1ccc(F)cc1)n1cc(-c2cc(F)cc3c(C#N)n[nH]c23)c(=O)[nH]c1=O
InChIKey: KKWUMHRZBSGSJW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type c-MET (unknown origin) using ATP and poly(L-glutamic acid-L-tyrosine) as substrate incubated for 60 mins measured by ADP-Glo kinase assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 393.35, ALogP 2.84, HBA 5, HBD 2, PSA 107.33, QED 0.56
Compound (SMILES): O=C(Nc1cccc(-c2nncn2C2CC2)n1)c1cc(Br)cn(Cc2ccccc2F)c1=O
InChIKey: AWFVGPKMHWCBLR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 using MBP as substrate preincubated for 1 hr followed by reagent addition incubated for 40 mins by ATP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 509.34, ALogP 4.04, HBA 7, HBD 1, PSA 94.7, QED 0.42
Compound (SMILES): O=C(NO)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: MMKKPJNWIWBWEH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in baculovirus expression system in Sf9 cells using RHKKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 281.27, ALogP 1.71, HBA 4, HBD 3, PSA 95.08, QED 0.49
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(-c3cccnc3C(F)(F)F)cn2)c1OC
InChIKey: UZWDRAZRBJVZNC-FIBGUPNXSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-23 induced STAT3 phosphorylation in human Jurkat cells incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 564.53, ALogP 4.47, HBA 9, HBD 3, PSA 143.91, QED 0.28
Compound (SMILES): Cc1c(-c2ccccc2)cccc1N1C(=O)c2ccc(CN(C)CCO)cc2C1=O
InChIKey: ZARWNXRYCHQGRS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 917.2 nM (pChEMBL 6.039999961853027)
Descriptors: MW 400.48, ALogP 3.89, HBA 4, HBD 1, PSA 60.85, QED 0.64
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2nn(-c3ccc(Cl)c(Cl)c3)nc2N)cc1
InChIKey: CDEAQXMRSITEHB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 496.36, ALogP 3.92, HBA 7, HBD 4, PSA 140.95, QED 0.3
Compound (SMILES): Cc1ccc2nc(Cc3nnc(-c4cccc5[nH]ncc45)s3)cn2c1
InChIKey: AACQHICXKIFBAJ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 346.42, ALogP 3.63, HBA 6, HBD 1, PSA 71.76, QED 0.54
Compound (SMILES): CNCCN(C)C(=O)c1cncc(-c2cccc(NS(=O)(=O)C3CC3)c2)c1
InChIKey: JURFSQKVKQOFPO-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 388.49, ALogP 1.94, HBA 5, HBD 2, PSA 91.4, QED 0.72
Compound (SMILES): Nc1ccc2cc(OCc3cn(CCOCCOc4ccc5nc(N)cc(Cl)c5c4)nn3)ccc2n1
InChIKey: PBGQSGNQSZZZDL-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 505.97, ALogP 3.87, HBA 10, HBD 2, PSA 136.22, QED 0.27
Compound (SMILES): N#Cc1cnc(NC(=O)N2[C@H]3CC[C@@H]2c2ccnc(F)c2C3)cc1Cl
InChIKey: LKWYKKYIRKPEKA-IINYFYTJSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 357.78, ALogP 3.43, HBA 4, HBD 1, PSA 81.91, QED 0.79
Compound (SMILES): Cc1c2c(nn1C1CCOCC1)OCCCNc1nc(ncc1Cl)N2
InChIKey: DWOOFLYWBNREFP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human full length LRRK2 using RLGRDKYKTLRQIRQ peptide as substrate by mass spectrometry analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 364.84, ALogP 2.92, HBA 8, HBD 2, PSA 86.12, QED 0.8
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](C)C2CCN(CC(=O)N(C)C)CC2)ccc1NC(=O)c1ccccc1C
InChIKey: IDCCWNOEFCYEDL-HXUWFJFHSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 500.67, ALogP 3.02, HBA 5, HBD 2, PSA 98.82, QED 0.58
Compound (SMILES): Nc1ncnc2ccc(C(=O)NC3(c4ccc(Cl)cc4)COC3)cc12
InChIKey: ASXJPKLCDSLKGQ-UHFFFAOYSA-N
Target: WD repeat-containing protein 91 (SINGLE PROTEIN), Homo sapiens
UniProt: A4D1P6
Assay: Binding affinity to C-terminal His6-tagged truncated WDR91 (unknown origin) (P392 to A747 residues) expressed in baculovirus-infected Sf9 cells assessed as dissociation constant incubated for 72 to 96 hrs by SPR analysis
Measurement: Kd = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 354.8, ALogP 2.52, HBA 5, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NCC(N)c3cccc(C#N)c3)nc21
InChIKey: CADAAWVNPSRVCE-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 364.46, ALogP 2.56, HBA 8, HBD 3, PSA 117.47, QED 0.64
Compound (SMILES): CC(C)(C)C(=O)n1nc(C2CCCN2)cc1NCc1ccc(Cl)s1
InChIKey: OSQBPVBYRNAUHP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 366.92, ALogP 4.32, HBA 6, HBD 2, PSA 58.95, QED 0.85
Compound (SMILES): CCn1c(C(Cc2ccccc2)n2ccnc2)c(C)c2cc(Br)ccc21
InChIKey: DEYRJIQMMPKVSI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 419.76 nM (pChEMBL 6.380000114440918)
Descriptors: MW 408.34, ALogP 5.76, HBA 3, HBD 0, PSA 22.75, QED 0.41
Compound (SMILES): N#Cc1ccc(-c2csc(NC(=O)CSc3nc4nccnc4c(=O)n3CCc3ccccc3)n2)cc1
InChIKey: QAGFKXOAELIKDF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 525.62, ALogP 4.16, HBA 10, HBD 1, PSA 126.45, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(-c3cnc(NCc4ccco4)n4cnnc34)c3cc(C)ccc32)cc1
InChIKey: XGMXKEUXUFMDHG-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant human N-terminal GST tagged EED (1 to 441 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of EED interaction to H3K27me3 peptide incubated for 2 hrs in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by HTRF assay
Measurement: IC50 = 17482 nM (pChEMBL 4.760000228881836)
Descriptors: MW 498.57, ALogP 4.8, HBA 9, HBD 1, PSA 107.32, QED 0.35
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(-c4ccc(F)cc4F)c3Cl)CC2=O)CCN1C
InChIKey: XGYWZCATXLVHCO-ZYXJOJAPSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum Plasmepsin X using Dabcyl-GSMLEVENDAEG-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every 2 mins for 30 mins by FRET assay
Measurement: IC50 = 262.7 nM (pChEMBL 6.579999923706055)
Descriptors: MW 460.96, ALogP 4.74, HBA 3, HBD 2, PSA 59.43, QED 0.7
Compound (SMILES): CCCCCCNc1ccc(-c2cccnc2)cc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: IRTBIXNGRHXVAQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by radioligand competition binding assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 431.62, ALogP 6.44, HBA 3, HBD 2, PSA 54.02, QED 0.45
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2c(F)cccc2OC(F)F)s1
InChIKey: YOJRSXCYDYGWHT-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 410.38, ALogP 3.91, HBA 7, HBD 1, PSA 86.23, QED 0.66