lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C
InChIKey: OXSKLFUMHBJZNS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of N-terminal 6His-tagged human ERK5 expressed in baculovirus infected Sf21 cells co-expressing HA-tagged human MEK5-DD using ARKKRRHPSGPPTA peptide as substrate incubated for 20 mins in presence of [gamma-32P]-ATP by radiochemical assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 624.79, ALogP 4.75, HBA 9, HBD 1, PSA 97.38, QED 0.42
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1cc(C)ccc1C(=O)N2C
InChIKey: CYQIJHLSMVMBKZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of N-terminal 6His-tagged human ERK5 expressed in baculovirus infected Sf21 cells co-expressing HA-tagged human MEK5-DD using ARKKRRHPSGPPTA peptide as substrate incubated for 20 mins in presence of [gamma-32P]-ATP by radiochemical assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 473.58, ALogP 3.65, HBA 8, HBD 1, PSA 77.07, QED 0.62
Compound (SMILES): COc1cc2nc(C)nc(NC(C)c3ccc(-c4cnc5n4CCC5)s3)c2cc1OC
InChIKey: XRGDXPBYPNBGJI-UHFFFAOYSA-N
Target: Son of sevenless homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07890
Assay: Inhibition of N-terminal His10-tagged wild-type recombinant human SOS2 catalytic domain (564 to 1043 residues) expressed in Escherichia coli assessed as reduction in KRAS G12C mutant activation preincubated for 10 mins with KRAS followed by SOS2 addition measured after 30 mins in presence of EDA-GTP-DY-647P1 by HTRF analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.55, ALogP 5, HBA 8, HBD 1, PSA 74.09, QED 0.46
Compound (SMILES): CC(=N/O)/C(C)=C/c1ccc(Cl)cc1
InChIKey: MHTJEUOFLVQMCL-UFVXJIOISA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at TRPA1 (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 209.68, ALogP 3.59, HBA 2, HBD 1, PSA 32.59, QED 0.45
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]ncc45)c3)cc2C(F)(F)F)CC1
InChIKey: XLFJEGWLJGWRSM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of ZAK (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 539.56, ALogP 4.86, HBA 7, HBD 2, PSA 99.27, QED 0.35
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(NC)ncn4)c3)cc2C(F)(F)F)CC1
InChIKey: FCNPQYHKUYSELK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) by KiNativ Profiling analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 528.58, ALogP 5.03, HBA 7, HBD 2, PSA 82.62, QED 0.42
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc(NC)n4)c3)cc2C(F)(F)F)CC1
InChIKey: JIOOBLLPEPCAAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of ZAK (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 528.58, ALogP 5.03, HBA 7, HBD 2, PSA 82.62, QED 0.42
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(CCc4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1
InChIKey: PPCIDOUXWYIBPO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of ZAK (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 579.67, ALogP 6.07, HBA 5, HBD 2, PSA 73.49, QED 0.25
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]c(C)cc45)c3)cc2C(F)(F)F)CC1
InChIKey: RWNAOXLCVXJMGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) by KiNativ Profiling analysis
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 552.6, ALogP 5.78, HBA 6, HBD 2, PSA 86.38, QED 0.3
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cccc(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIKey: RPDGGTQIKZCYAP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) by KiNativ Profiling analysis
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 523.56, ALogP 5.76, HBA 5, HBD 2, PSA 73.49, QED 0.32
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(OCc4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1
InChIKey: PCFQERXLBAHWRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) by KiNativ Profiling analysis
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 581.64, ALogP 5.87, HBA 6, HBD 2, PSA 82.72, QED 0.26
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIKey: ASCPSRDSSMPJDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) by KiNativ Profiling analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 538.57, ALogP 5.47, HBA 6, HBD 2, PSA 86.38, QED 0.32
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1
InChIKey: AMHWQBGAKJESFB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of FER (unknown origin) ACT labeling site by KiNativ Profiling analysis
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 609.65, ALogP 6.16, HBA 8, HBD 1, PSA 89.05, QED 0.24
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(/C=C/c4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1
InChIKey: UMBFDGUGXMOMHX-BQYQJAHWSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) Lys2 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 577.65, ALogP 6.46, HBA 5, HBD 2, PSA 73.49, QED 0.25
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)Cl)c4)cc3)CC2)=C(c2ccc(Cl)cc2)C1
InChIKey: XJPIRGSNEBMRTI-KXQOOQHDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to MCL-1 (unknown origin) assessed as dissociation constant incubated for 1 hrs by TR-FRET assay
Measurement: Ki > 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 991.09, ALogP 9.1, HBA 11, HBD 2, PSA 128.36, QED 0.08
Compound (SMILES): Cc1cccn2cc(-c3ccc(C[C@@H](CCO)NC(=O)c4ccc(OC(C)C)c(C#N)c4)cc3)nc12
InChIKey: OFXLDXQJVJZUIS-RUZDIDTESA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Uncompetitive-like binding affinity to C-terminal 6-his-tagged CENP-E (2 to 340 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) assessed as apparent inhibition constant in presence of ATP
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 482.58, ALogP 4.69, HBA 6, HBD 2, PSA 99.65, QED 0.36
Compound (SMILES): O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)Nc1cccc2cnccc12
InChIKey: QHCIQFMNJUEKFJ-NSCUHMNNSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His6-tagged ROCK2 (2 to 543 residues) (unknown origin) using peptide as substrate incubated for 15 mins in presence of ATP by immunoblotting analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 461.39, ALogP 3.55, HBA 4, HBD 3, PSA 83.12, QED 0.43
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)C2C=CC(F)=CC21
InChIKey: VXYZCOCRVAQWBG-VCANKDNSSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Binding affinity to recombinant ALK L1196M mutant (unknown origin) assessed as inhibition constant in presence of ATP by microfluidic mobility shift assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 408.44, ALogP 2.33, HBA 7, HBD 1, PSA 110.06, QED 0.72
Compound (SMILES): CNC(=O)C(Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: KEJPESDCHUPRQN-UHFFFAOYSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Mus musculus
UniProt: Q6RT24
Assay: Binding affinity to wild-type mouse CENP-E assessed as inhibition constant
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 478.98, ALogP 4.45, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): Cl.Cl.O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12
InChIKey: YOIRMHLOUIBBDG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His6-tagged ROCK2 (2 to 543 residues) (unknown origin) using peptide as substrate incubated for 15 mins in presence of ATP by immunoblotting analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 307.38, ALogP 0.92, HBA 5, HBD 2, PSA 82.53, QED 0.86
Compound (SMILES): NC(=O)C(CCCN=C(N)CCl)NC(=O)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: WUSNMVYWOLUWDD-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC6
Assay: Affinity Biochemical interaction: (enzyme inhibition, measure production of citrulline colorimetrically) EUB0002538aAD PADI1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 310.79, ALogP 0.65, HBA 3, HBD 3, PSA 110.57, QED 0.28
Compound (SMILES): COC(=O)[C@H](CO)NC(=O)[C@H](CCCCN(C)C1CC2CCC1C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: UKWNWTBRKZUHGX-GKUWNYOMSA-N
Target: Chromobox protein homolog 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95503
Assay: Selectivity interaction (SPR) EUB0001090a CBX6
Measurement: Kd = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 847.11, ALogP 3.79, HBA 9, HBD 6, PSA 195.27, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C=O)CC(=O)O.O=C(O)C(F)(F)F
InChIKey: VQTZMPRKMMMAQG-YPFLJBJZSA-N
Target: Caspase-10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92851
Assay: Selectivity interaction (Enzymatic assay) EUB0002198aAD CASP10
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 538.56, ALogP -1.5, HBA 8, HBD 7, PSA 236.75, QED 0.11
Compound (SMILES): C#CCNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN(CC)CC)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccccc2)cc1)C1CCCC1)[C@@H](C)CC
InChIKey: HEDLPSLAOJYDMT-GUKRFWIHSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Selectivity interaction (Fluorescence polarisation assay (chromodomain family)) EUB0002326a CBX7
Measurement: Kd > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 760.98, ALogP 3.52, HBA 8, HBD 6, PSA 178.2, QED 0.07
Compound (SMILES): CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1.O=C(O)C(F)(F)F
InChIKey: GAOCLDPTFLDJIP-UHFFFAOYSA-N
Target: Bromodomain and PHD finger-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULD4
Assay: Selectivity interaction (BromoELECT recombinant protein binding assay (DiscoverX)) EUB0002253aAD BRPF3
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 642.78, ALogP 5, HBA 11, HBD 1, PSA 122.49, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCl)[C@@H](C)O
InChIKey: UCWNTWGHVCSMJP-WPUDHWPRSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleavage)) EUB0002176a CASP1
Measurement: IC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 569.06, ALogP -0.1, HBA 7, HBD 6, PSA 191, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C
InChIKey: MXGJLIBJKIIQSF-FPXQBCRKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Selectivity interaction (Eurofins (enzymatic assay)) EUB0002201a CASP3
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 500.55, ALogP -0.81, HBA 7, HBD 6, PSA 208.07, QED 0.15
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)NC(Cc1cccc(Cl)c1)C(=O)NCC#N
InChIKey: MZRVIHRERYCHBL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleavage)) EUB0002529a CTSS
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 401.9, ALogP 2.35, HBA 5, HBD 2, PSA 99.81, QED 0.73
Compound (SMILES): Cl.N=C(N)NC(=O)c1cnn(-c2cccc3ncccc23)c1C1CC1
InChIKey: JTEXNYIOROVPIR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Selectivity interaction (Panel of neurotransmitter receptors, receptors, ion channels/regulatory sites) EUB0002781aCl OPRK1
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 320.36, ALogP 1.92, HBA 5, HBD 3, PSA 109.68, QED 0.51
Compound (SMILES): CN(C)CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIKey: FZPZIBBKUWOBTJ-CPQMNCBCSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Affinity Biochemical interaction: (inhibition of methylation activity, scintillation proximity assay utilizing [3 H]-SAM with specific product capture of biotin-tagged peptides on streptavidin SPA beads) EUB0002243aAD SMYD3
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.52, ALogP -1.92, HBA 12, HBD 5, PSA 189.11, QED 0.25
Compound (SMILES): COC(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)OC)C(=O)CF
InChIKey: NLZNSSWGRVBWIX-KRCBVYEFSA-N
Target: Caspase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: Selectivity interaction (Eurofins (enzymatic assay)) EUB0002202a CASP9
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 763.78, ALogP 1.48, HBA 11, HBD 6, PSA 239.77, QED 0.06
Compound (SMILES): CCCCOc1c(OC)cc(C(=O)NCC2(N(C)C)CCOCC2)cc1OC.Cl
InChIKey: GSCGQHXDHYVKOL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Affinity On-target Cellular interaction: (Functional Fluorescent imaging plate reader assay based on membrane potential, HEK293 cells) EUB0002673aCl SLC6A5
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 394.51, ALogP 2.72, HBA 6, HBD 1, PSA 69.26, QED 0.62
Compound (SMILES): CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12.Cl.O.O.O
InChIKey: FBCDRHDULQYRTB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Affinity Biochemical interaction: (scintillation proximity assay, inhibition of radiolabelled [3H]cGMP substrate hydrolysis) EUB0002760aClOH PDE5A
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 488.61, ALogP 2.07, HBA 8, HBD 1, PSA 112.9, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](C=O)CC(=O)O.O=C(O)C(F)(F)F
InChIKey: DMUVMYXFMMONRW-NVOIZEPQSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Selectivity interaction (Enzymatic assay) EUB0002178aAD CASP8
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 500.55, ALogP -0.81, HBA 7, HBD 6, PSA 208.07, QED 0.15
Compound (SMILES): Cc1nc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1.O=C(O)C(F)(F)F
InChIKey: SRNPJMNSZVVBDZ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Affinity Biochemical interaction: (TR-FRET) EUB0002166aAD WDR5
Measurement: Ki = 0.106 nM (pChEMBL 9.970000267028809)
Descriptors: MW 498.39, ALogP 5.1, HBA 5, HBD 2, PSA 75.7, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)[C@@H](C)O.O=C(O)C(F)(F)F
InChIKey: DRJDTCBFGGHFNF-OTQRSQIRSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleavage)) EUB0002177aAD CASP8
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 502.52, ALogP -2.09, HBA 8, HBD 7, PSA 228.3, QED 0.11
Compound (SMILES): CCc1nc(CCNCc2cc(=O)c3cc(F)ccc3[nH]2)cs1
InChIKey: SFJMSVZOYBETDT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 3.02, HBA 4, HBD 2, PSA 57.78, QED 0.68
Compound (SMILES): O=c1cc(CNCCSc2cn[nH]n2)[nH]c2ccc(F)cc12
InChIKey: PPOSOJNNHGJJNJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.37, ALogP 1.67, HBA 5, HBD 3, PSA 86.46, QED 0.48
Compound (SMILES): Cc1n[nH]c(C)c1CCCNCc1cc(=O)c2cc(F)ccc2[nH]1
InChIKey: HAWQMYOZAVJAAU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.39, ALogP 2.73, HBA 3, HBD 3, PSA 73.57, QED 0.61
Compound (SMILES): CCn1nc(C)c(CCNCc2cc(=O)c3cc(C)ccc3[nH]2)c1C
InChIKey: CKNIPJNENKCPJK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.46, ALogP 3, HBA 4, HBD 2, PSA 62.71, QED 0.68
Compound (SMILES): O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4cccnc4)n3)ccc2N1
InChIKey: HOEAQQRLTIBABU-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of full-length PYK2 (unknown origin) with C-terminal NanoLuc-fusion expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 400.36, ALogP 3.74, HBA 6, HBD 3, PSA 91.83, QED 0.6
Compound (SMILES): Cc1csc(CCCNCc2cc(=O)c3cc(F)ccc3[nH]2)n1
InChIKey: HWQOQIALQACUAC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 3.15, HBA 4, HBD 2, PSA 57.78, QED 0.68
Compound (SMILES): O=c1cc(CN[C@@H]2CCSC2)[nH]c2ccc(F)cc12
InChIKey: CNXZDISIXGFELC-SNVBAGLBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 278.35, ALogP 2.26, HBA 3, HBD 2, PSA 44.89, QED 0.9
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(NS(C)(=O)=O)c2)ncn1
InChIKey: GZMVECPBSUHMMJ-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin D3 (unknown origin) using ULight MBP peptide as substrate in presence of ATP incubated for 1 hr by FRET based LANCE Ultra KinaSelect screen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.43, ALogP 3.27, HBA 6, HBD 2, PSA 93.21, QED 0.69
Compound (SMILES): O=c1cc(CNC[C@@H](O)c2ccccn2)[nH]c2ccc(F)cc12
InChIKey: XPQVYTXPTFPIAL-QGZVFWFLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.33, ALogP 1.89, HBA 4, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): CN(CCCc1nccn1C)Cc1cc(O)c2cccc(Cl)c2n1
InChIKey: IGZBCMTWIQCPEL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.85, ALogP 3.39, HBA 5, HBD 1, PSA 54.18, QED 0.74
Compound (SMILES): O=c1cc(CNC[C@H]2CCOC2)[nH]c2c(F)cccc12
InChIKey: YFAAPKMRVXJMFA-SNVBAGLBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.31, ALogP 1.79, HBA 3, HBD 2, PSA 54.12, QED 0.89
Compound (SMILES): Cc1ccsc1CN(C)Cc1cc(=O)n2ccccc2n1
InChIKey: BYXSNRPLLXTCPK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.4, ALogP 2.7, HBA 5, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc2[nH]c(CNCc3csc(-c4ncccn4)n3)cc(=O)c2c1
InChIKey: YRFQRYQACAEBQI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.45, ALogP 3.04, HBA 6, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): CCCn1cc(CNCc2cc(=O)c3cc(F)ccc3[nH]2)cn1
InChIKey: RWKYKCYWFWUSJX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 314.36, ALogP 2.56, HBA 4, HBD 2, PSA 62.71, QED 0.73
Compound (SMILES): Cc1ccc2[nH]c(CNCCc3c(C)n[nH]c3C)cc(=O)c2c1
InChIKey: NMNIUXGVSQAXHF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 2.51, HBA 3, HBD 3, PSA 73.57, QED 0.63
Compound (SMILES): Cc1ccc2nc(CN[C@H](c3cccs3)C3CC3)cc(=O)n2c1
InChIKey: SBZZZUGGGYMLIG-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.44, ALogP 3.31, HBA 5, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4cc5cccnc5cc4F)c3n2)cn1
InChIKey: JLNMOXLBPUEIPE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of un -tagged wild type human c-Met expressed in Sf9 cells pre-incubated with enzyme for 30 mins prior to addition of ATP using (Glu4Tyr) or Met2 peptide substrate by coupled enzymatic assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 360.36, ALogP 2.36, HBA 8, HBD 0, PSA 87.2, QED 0.49
Compound (SMILES): Cc1nc(CCNCc2cc(=O)c3cc(F)ccc3[nH]2)cc(=O)[nH]1
InChIKey: TUXPAHOTAAQXDW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.35, ALogP 1.39, HBA 4, HBD 3, PSA 90.64, QED 0.62
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)c(F)cc2c1OCCO2
InChIKey: FMEVJCDQZZZMHA-CYBMUJFWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of un -tagged wild type human c-Met expressed in Sf9 cells pre-incubated with enzyme for 30 mins prior to addition of ATP using (Glu4Tyr) or Met2 peptide substrate by coupled enzymatic assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 473.94, ALogP 4.16, HBA 8, HBD 2, PSA 96.45, QED 0.57
Compound (SMILES): CN(CCN)Cc1c[nH]cc1-c1cccc(C(F)(F)F)c1
InChIKey: VZDPLMKEFMWBMM-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human PRMT4 using (3H) methylated biotin labelled peptide as substrate in presence of 3H-SAM by scintillation proximity assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 297.32, ALogP 3.09, HBA 2, HBD 2, PSA 45.05, QED 0.89
Compound (SMILES): O=c1cc(CNCC2(O)CCCCC2)[nH]c2ccc(F)cc12
InChIKey: GHUSCRMNKRPGIF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.37, ALogP 2.45, HBA 3, HBD 3, PSA 65.12, QED 0.81
Compound (SMILES): Cc1ccc2[nH]c(CNCCSc3nc(C)n[nH]3)cc(=O)c2c1
InChIKey: VVPXZCNAVVFYID-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 329.43, ALogP 2.14, HBA 5, HBD 3, PSA 86.46, QED 0.48
Compound (SMILES): O=c1cc(CNCCCOc2cccnc2)[nH]c2ccc(F)cc12
InChIKey: LETBWDWZFLFXEO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.36, ALogP 2.62, HBA 4, HBD 2, PSA 67.01, QED 0.65
Compound (SMILES): Cc1ccc2[nH]c(CNCCc3nc(-c4cccnc4)n[nH]3)cc(=O)c2c1
InChIKey: DCVRSOUYRRJLDU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.42, ALogP 2.35, HBA 5, HBD 3, PSA 99.35, QED 0.46
Compound (SMILES): Cc1ccc2[nH]c(CNCCC[C@H]3CCOC3)cc(=O)c2c1
InChIKey: IZKUHPROPBOLIW-AWEZNQCLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 2.74, HBA 3, HBD 2, PSA 54.12, QED 0.81
Compound (SMILES): O=c1cc(CNCCc2csc(-c3ncccn3)n2)[nH]c2ccc(F)cc12
InChIKey: RNXHEGUTRMDFBY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 2.91, HBA 6, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): CN(c1ncccc1CNc1ccnc(Nc2ccc3c(c2)CC(=O)N3)n1)S(C)(=O)=O
InChIKey: BTIZXJFJJCRTBP-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of full-length PYK2 (unknown origin) with C-terminal NanoLuc-fusion expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 439.5, ALogP 2.12, HBA 8, HBD 3, PSA 129.21, QED 0.51
Compound (SMILES): CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)NC3CC3)cc2)ncc1C(F)(F)F
InChIKey: VLCXBDGNSAGPRB-QZTJIDSGSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of full-length PYK2 (unknown origin) with C-terminal NanoLuc-fusion expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 448.49, ALogP 4.03, HBA 6, HBD 3, PSA 82.18, QED 0.59
Compound (SMILES): Cc1ccc2nc(CNCCCN3CCOCC3)cc(O)c2c1
InChIKey: AIFLHIXIUFHWBT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.42, ALogP 2.06, HBA 5, HBD 2, PSA 57.62, QED 0.8
Compound (SMILES): CN(CCN)Cc1n[nH]nc1-c1cccc(C(F)(F)F)c1
InChIKey: KXMOTUWXUMLQRY-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human PRMT4 using (3H) methylated biotin labelled peptide as substrate in presence of 3H-SAM by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 299.3, ALogP 1.88, HBA 4, HBD 2, PSA 70.83, QED 0.88
Compound (SMILES): O=c1cc(CNC[C@@H](O)c2ccccc2)[nH]c2ccc(F)cc12
InChIKey: MGZGZPCJEFBYAB-GOSISDBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.34, ALogP 2.49, HBA 3, HBD 3, PSA 65.12, QED 0.68
Compound (SMILES): CO[C@H](CNCc1cc(=O)c2cc(F)ccc2[nH]1)c1cccs1
InChIKey: QJBYIOWPFNTIDL-MRXNPFEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 332.4, ALogP 3.21, HBA 4, HBD 2, PSA 54.12, QED 0.73
Compound (SMILES): Cc1ccc2nc(CNCCCn3ccnc3)cc(O)c2c1
InChIKey: WZQGYSWXCRURTP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 2.63, HBA 5, HBD 2, PSA 62.97, QED 0.69
Compound (SMILES): O=c1cc(CN[C@@H]2COC3(CCCC3)C2)[nH]c2ccc(F)cc12
InChIKey: VQELIULWXLZOBO-AWEZNQCLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.38, ALogP 2.86, HBA 3, HBD 2, PSA 54.12, QED 0.92
Compound (SMILES): Cc1ccc2[nH]c(CNCC[C@@H]3CCCCO3)cc(=O)c2c1
InChIKey: KRMDEUKNWNOTNS-HNNXBMFYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 2.89, HBA 3, HBD 2, PSA 54.12, QED 0.83
Compound (SMILES): CCC(=O)N1CCN(c2ccc(N3C(=O)CCc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIKey: ZFSIZIIEXBCBTN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) by drug competition for substrate binding based assay
Measurement: EC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 609.65, ALogP 7.14, HBA 5, HBD 0, PSA 69.64, QED 0.22
Compound (SMILES): CC(C)C[C@H](CO)NCc1cc(=O)c2cc(F)ccc2[nH]1
InChIKey: PUYIITOKICVZRJ-CYBMUJFWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.35, ALogP 2.16, HBA 3, HBD 3, PSA 65.12, QED 0.76
Compound (SMILES): O=c1cc(CNCCCn2ccnn2)[nH]c2ccc(F)cc12
InChIKey: ALHOUHCNGRPVEB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.32, ALogP 1.44, HBA 5, HBD 2, PSA 75.6, QED 0.68
Compound (SMILES): CCCC[C@@H](NCc1cc(=O)c2cc(F)ccc2[nH]1)C(N)=O
InChIKey: RIWNEJNXKGPBLF-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.35, ALogP 1.8, HBA 3, HBD 3, PSA 87.98, QED 0.73
Compound (SMILES): O=c1cc(CNCCc2nc3c(s2)CCC3)[nH]c2ccc(F)cc12
InChIKey: XVKHRTZJGRUPKV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.43, ALogP 2.94, HBA 4, HBD 2, PSA 57.78, QED 0.7
Compound (SMILES): O=c1cc(CNCCCN2CCCC[C@H]2CO)[nH]c2ccc(F)cc12
InChIKey: HEBPQFWLBIFVDZ-INIZCTEOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.43, ALogP 1.99, HBA 4, HBD 3, PSA 68.36, QED 0.67
Compound (SMILES): OCCn1cc(-c2cnc3nnn(Cc4cc5cccnc5cc4F)c3n2)cn1
InChIKey: RSZZWPDCCYKXGM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of un -tagged wild type human c-Met expressed in Sf9 cells pre-incubated with enzyme for 30 mins prior to addition of ATP using (Glu4Tyr) or Met2 peptide substrate by coupled enzymatic assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 390.38, ALogP 1.81, HBA 9, HBD 1, PSA 107.43, QED 0.49
Compound (SMILES): C[C@@H](Cc1cncs1)NCc1cc(=O)c2cc(F)ccc2[nH]1
InChIKey: RBZCNSQNMUFZLJ-JTQLQIEISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.39, ALogP 2.84, HBA 4, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccccc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: FBCYLDMQAGIHQR-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of full-length PYK2 (unknown origin) with C-terminal NanoLuc-fusion expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 452.46, ALogP 3.64, HBA 7, HBD 2, PSA 100.11, QED 0.56
Compound (SMILES): Cc1n[nH]c(SCCNCc2cc(=O)c3cc(F)ccc3[nH]2)n1
InChIKey: OVPFVTFHLPVRMS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 1.98, HBA 5, HBD 3, PSA 86.46, QED 0.47
Compound (SMILES): CCc1nccn1CCCNCc1cc(=O)c2cc(C)ccc2[nH]1
InChIKey: BCLOIDDJGHTKOX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.43, ALogP 2.78, HBA 4, HBD 2, PSA 62.71, QED 0.66
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NCc1cc(=O)c2cc(F)ccc2[nH]1
InChIKey: CXGSFCLETGAHQH-KRWDZBQOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.37, ALogP 1.85, HBA 3, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): CC(Oc1cc(-c2cnn(CCCC#N)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: OJRVINDNYRRSAQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of un -tagged wild type human c-Met expressed in Sf9 cells pre-incubated with enzyme for 30 mins prior to addition of ATP using (Glu4Tyr) or Met2 peptide substrate by coupled enzymatic assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 434.3, ALogP 5.42, HBA 6, HBD 1, PSA 89.75, QED 0.4
Compound (SMILES): O=c1cc(CNCCCc2nnc3ccccn23)[nH]c2ccc(F)cc12
InChIKey: DHBWDAGTQIJXAE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.38, ALogP 2.43, HBA 5, HBD 2, PSA 75.08, QED 0.52
Compound (SMILES): CC(C)c1csc(CCNCc2cc(=O)c3cc(C(N)=O)ccc3[nH]2)n1
InChIKey: WFUYQQZDMPEHJA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.48, ALogP 2.54, HBA 5, HBD 3, PSA 100.87, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)CC(=O)O.O=C(O)C(F)(F)F
InChIKey: YLSRAFBNEHVRLB-PGKYVIAHSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleavage)) EUB0002190aAD CASP6
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 516.55, ALogP -0.45, HBA 8, HBD 6, PSA 217.3, QED 0.16
Compound (SMILES): COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12
InChIKey: VNSQFPFWUAZOTQ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Kat6A Assay 1: A. Compound preparation    1. Prepare 10 mM stock solutions in 100% DMSO from solid material    2. Serial dilute 10 mM, 1 mM or 0.1 mM compound stocks 3-fold in 100% DMSO for 11-point dose responseB. Reagent preparation    1. Prepare 1× assay buffer containing 10 mM Tris HCL pH 8.0, 2.5 mM NaCl, 0.5 mM EDTA, 0.005% BSG and 0.02% Tween-20    2. Dilute Histone peptide (CPC Scientific) and AcCoA (Sigma) together in assay buffer to 2×.    3. Dilute KAT enzyme in assay buffer to 2×.C. Enzyme reaction    1. Final reaction conditions for each KAT assay in a 20 ul assay reaction volume:  ii. KAT6A 15 nM, 1 uM AcCoA, 2 uM H3 1-21 peptide, 45-minute reaction 2. Add 0.5 ul of diluted compound to the assay plate (384-well V-bottom polypropylene plates) or 0.5 ul of DMSO for control wells.    3. Add 10 ul of 2× Histone peptide/2×AcCoA mix to the assay plate.    4. Add 10 ul of 2× enzyme to the assay plate.    5. Stop the reaction after the indicated time with the addition of 2 ul of 5% formic acid    6. Each reaction was analyzed using self-assembled monolayer desorption/ionization time-of-flight mass spectrometry (Mrksich, Milan (2008) Mass Spectrometry of Self-Assembled Monolayers: A New Tool for Molecular Surface Science ACS Nano 2008 2 (1), 7-18; SAMDI Tech, Inc. (Chicago, Ill.)).    7. Area under the curve (AUC) for both substrate and product peaks was determined for KAT5 at M.W. 2561 [Substrate+H]+ and 2603 [Product+H]+ with a +/−1 Da tolerance, respectively    8. Area under the curve (AUC) for both substrate and product peaks was determined for KAT6a, KAT6B, KAT7 and KAT8 at M.W. 2723 [Substrate+H]+ and 2765 [Product+H]+ with a +/−1 Da tolerance, respectively. 9. Percent conversion to product was calculated by: AUCProduct/(AUCsubstrate+AUCProduct).D. Data analysis    1. IC50 values were determined by fitting the % conversion at each inhibitor concentration to the 4-parameter IC50 equation using Pfizer proprietary curve fitting software.    2. Ki values were determined by fitting the % conversion at each inhibitor concentration to the Morrison equation for tightbinding competitive inhibitors using Pfizer proprietary curve fitting software.
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 444.47, ALogP 2.9, HBA 9, HBD 1, PSA 117.71, QED 0.44
Compound (SMILES): CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.Cl
InChIKey: IMWPSXHIEURNKZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Affinity On-target Cellular interaction: (Inhibition of neurotransmitter uptake, [3H]norepinephrine, MDCK-hNWET6 cells) EUB0002556aCl SLC6A2
Measurement: IC50 = 531.3 nM (pChEMBL 6.28000020980835)
Descriptors: MW 263.38, ALogP 2.73, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): C[C@H](N)C(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.Cl.Cl
InChIKey: ADSLCSYZAQTXGU-DVVKEHQFSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Affinity On-target Cellular interaction: (Quantification of the generation of [13C]ornithine from [13C]arginine in the presence of a dose-titration of compound. Cell-Line: HepG2. ) EUB0002667aCl ARG1
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 287.12
Compound (SMILES): O=C([O-])CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1.[Na+]
InChIKey: ZBQSYIOCAWRFHG-UHFFFAOYSA-M
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Affinity On-target Cellular interaction: (Activity of demethylase towards substrate in transfected cells was measured using antibody specific for H3K27me2, U20S cells) EUB0002150aNa KDM6B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.46, ALogP 3.03, HBA 6, HBD 2, PSA 91.24, QED 0.67
Compound (SMILES): O=c1c2nnc(C3CCOCC3)n2cc(Br)n1CC1CCCC1
InChIKey: UDLAXUPVISWZSI-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Affinity Biochemical interaction: (inhibition of enzyme activity in cleaving radiolabelled substrate [3H]cAMP) EUB0002683a PDE1C
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 381.27, ALogP 2.74, HBA 6, HBD 0, PSA 61.42, QED 0.82
Compound (SMILES): CCOCC1(COCC)CCC(c2n[nH]cc2CN(C)CCNC)CC1.Cl
InChIKey: WRVJUOWIQSTJPE-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Affinity Biochemical interaction: (enzymatic assay (inhibition of methyl transfer from radiolabelled substrate [3H]SAM to peptide)) EUB0002245aCl PRMT1
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 366.55, ALogP 2.78, HBA 5, HBD 2, PSA 62.41, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnc(C=Cc3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1
InChIKey: HIWVLHPKZNBSBE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Affinity On-target Cellular interaction: (SuperTOP luciferase assay, HEK293 cells) EUB0002580a TNKS1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 529.97, ALogP 4.48, HBA 10, HBD 0, PSA 140.45, QED 0.31
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(NC=O)cc1
InChIKey: KKJBUZQVEAFPRN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Affinity On-target Cellular interaction: (Inhibition of enzyme activity in 293T cells transfected with vector alone) EUB0002519a HDAC1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 337.4, ALogP 3.82, HBA 4, HBD 3, PSA 84.22, QED 0.49
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)ccc2N2CCN(C)CC2)c1Cl.Cl.Cl
InChIKey: RIMZKQNHTPMNER-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Affinity Biochemical interaction: (ITC) EUB0002551aCl MLL
Measurement: Kd = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 614.13, ALogP 2.41, HBA 10, HBD 3, PSA 133.88, QED 0.25
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)CF)OCc1ccccc1
InChIKey: CAILNONEKASNSH-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleavage)) EUB0002530a CTSL
Measurement: IC50 = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 462.52, ALogP 3.79, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): Cl.Cl.Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O
InChIKey: VVMQSDIMNDTMII-MYXHFVDASA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Affinity Biochemical interaction: (automodification of tankyrases with D+ as substrate, which is converted into a stable fluorescent condensation product) EUB0002225aCl TNKS2
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 537.54, ALogP -1.95, HBA 12, HBD 5, PSA 201.06, QED 0.24
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)c2cccc(O)c2)c1F
InChIKey: KVJFJJXCBRSCDY-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Affinity Biochemical interaction: (AlphaScreen) EUB0001094a MYST3
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 400.43, ALogP 3.13, HBA 4, HBD 3, PSA 95.5, QED 0.57