lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCc2cc(O)c(O)cc2C1Cc1ccccc1Br
InChIKey: PUMDJZOMWDDEEH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2S receptor expressed in CHO-K1 cells by radioligand competitive binding analysis
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 348.24, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: BTQGUEUGZMUVNJ-WFYQZXEFSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 2.597 nM (pChEMBL 8.59000015258789)
Descriptors: MW 3666.15
Compound (SMILES): COc1ccc(/C=C2\NC(=O)N(CCCCN3CCN(c4cccc(Cl)c4Cl)CC3)C2=O)cc1OC
InChIKey: FAKQRORSGPDDIF-SILNSSARSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human recombinant 5-HT7 receptor expressed in CHOK1 cells measured after 60 mins in the presence of serotonin by LANCE TR-FRET assay
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 533.46, ALogP 4.51, HBA 6, HBD 1, PSA 74.35, QED 0.29
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3ccc(F)c(F)c3)cc21
InChIKey: RNXMXSRYMNNORX-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.32, ALogP 3.07, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): COCc1nnc(N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: UYKVJQCPBDDIFD-ZSEKCTLFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.88, ALogP 3.39, HBA 7, HBD 0, PSA 65.3, QED 0.6
Compound (SMILES): CCCCS(=O)(=O)N[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](C(=O)NCc3ccc(C(=N)N)cc3)NC1=O)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CVYCWIYEJYWSJB-GXPAHXHVSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibition of porcine trypsin using Mes-DArg-Gly-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 787.99, ALogP 1.93, HBA 9, HBD 7, PSA 218.92, QED 0.12
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2cc(Br)cs2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: VHKGMHJQUFVXHX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 475.36, ALogP 4.47, HBA 5, HBD 2, PSA 81.08, QED 0.57
Compound (SMILES): CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)c(C)c2c1
InChIKey: CQOJHAJWCDJEAT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: OPR Mu Antagonist Assay: The purpose of this assay is to confirm the potency and selectivity of compounds synthesized to be OPRK1 Antagonists. This assay monitors the OPRMu1 activation, in membrane recruitment of β-arrestin. The assay monitors GPCR-β-arrestin proximity using low affinity fragment complementation of beta-galactosidase (beta-gal). It employs U20S cells which express OPRMu1 fused to the complementary beta-gal fragment (enzyme acceptor). As designed, compounds that act as antagonists will prevent receptor activation resulting in reduce well luminescence. Compounds were tested in triplicate using a 10-point, 1:3 dilution series starting at a nominal concentration of 10 micromolar.The Discover X OPRMu1-U20S cell line was routinely cultured in T175 flasks at 37° C., 5% CO2 and 95% relative humidity (RH). The growth media consisted of DMEM/F12 1:1 Media supplemented with 10% v/v heat inactivated fetal bovine serum, 25 mM HEPES, Non-essential amino acids, 1 mM Sodium Pyruvate, 1× antibiotic mix (penicillin streptomycin) plus 500 ug/mL Geneticin and 300 ug/mL Hygromycin (selection antibiotics).On Day 1 of the assay, 5000 cells in 20 ul of assay buffer (Discover X's Cell Plating Reagent 5) were seeded into each well of a 384 Corning 3570 standard white plate, and incubated 16-24 hours at 37° C., 5% CO2 and 95% (RH). On Day 2, 100 nl of test compound in DMSO was added to the appropriate wells, 100 nl of DMSO added to control wells and plates were incubated for 30 min at 37° C., 5% CO2 and 95% (RH). Next 100 nl of DAMGO OPRMu1 or DMSO in assay media (EC80 Challenge consists of 100 nl of 50 uM DAMGO, final assay concentration=250 nM, 100% Response wells receive 100 nl 200 uM DAMGO). After incubation for 3 hours at 37° C., 5% CO2 and 95% (RH), 10 ul of Path Hunter Detection Mix is added to each well, plate placed on a plate rotator/mixer for 10 minutes and then incubated at room temperature, in the dark for 1 hour. Well luminescence was measured on Perkin Elmer's Envision.The Percent Inhibition was calculated from the median ratio as follows:% ⁢ ⁢ Inhibition = 100 - ( 1 ⁢ 0 ⁢ 0 ⁢ ( Compound ⁢ ⁢ Well - 0 ⁢ % ⁢ ⁢ Response ⁢ ⁢ Well EC ⁢ ⁢ 80 ⁢ ⁢ Control ⁢ ⁢ Well - 0 ⁢ % ⁢ ⁢ Response ⁢ ⁢ Well ) )where:    COMPOUND WELL is defined as the well containing test compound;    EC80 CONTROL WELL is defined as wells containing DAMGO challenge (250 nM final)=0% inhibition; and    0% RESPONSE WELL is defined as wells containing DMSO=100% inhibition.IC50 is defined as the concentration of compound required to achieve 50% inhibition.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 453.56, ALogP 4.34, HBA 7, HBD 1, PSA 76.31, QED 0.62
Compound (SMILES): CSc1ccc2nc(N)sc2c1
InChIKey: GOZAEIXYKHDTMD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 196.3, ALogP 2.6, HBA 4, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): CC1CCCC2(C1)NC(=O)N(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: RHOCPQDYVNIVHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 8574 nM (pChEMBL 5.070000171661377)
Descriptors: MW 408.48, ALogP 0.45, HBA 5, HBD 3, PSA 138.67, QED 0.61
Compound (SMILES): CCCCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2ccccc21
InChIKey: CJYYPZJJGLDCDK-CLCOLTQESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at N-terminal Flag epitope tagged CB1 (unknown origin) expressed in HTLA cells assessed as decrease in CP55940-induced beta-arrestin recruitment pretreated with non-selective cannabinoid receptor agonist CP55940 for 30 mins and measured after 20 mins by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.45, ALogP 5.65, HBA 3, HBD 0, PSA 34.36, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(=CC#Cc3cccc(C)n3)CC2)cc1
InChIKey: ZMSMHRWTKJCWBW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell membranes after 60 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 382.49, ALogP 3.16, HBA 4, HBD 0, PSA 59.5, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: QXVNLDHHLNTXQZ-XBOQDKPJSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 586.76, ALogP 1.9, HBA 8, HBD 4, PSA 173.24, QED 0.24
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c1ccccc1
InChIKey: PCIBFBDEVBBIFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 432.91, ALogP 1.2, HBA 6, HBD 2, PSA 132.63, QED 0.63
Compound (SMILES): CCOc1ccc(CNCc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: ZKUCNKYUWVUJCG-SNYZSRNZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding incubated for 1 hr by by liquid scintillation counting assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 461.61, ALogP 3.88, HBA 5, HBD 4, PSA 96.61, QED 0.35
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1cccnc1
InChIKey: MVUXSAGLLJPWRN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 297.36, ALogP 1.24, HBA 5, HBD 1, PSA 61.36, QED 0.92
Compound (SMILES): C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(C)cc2)n1
InChIKey: MWSXYCQFZOWAIP-UHFFFAOYSA-N
Target: DCN1-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PH85
Assay: Binding affinity to N-terminal GST tagged recombinant DCN2 (unknown origin) (62 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: Ki = 66.19 nM (pChEMBL 7.179999828338623)
Descriptors: MW 380.52, ALogP 4.66, HBA 7, HBD 0, PSA 62.46, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N1CCc2ncccc2[C@H]1c1ccc(F)cc1
InChIKey: AEOSDPHCSPJLGL-AREMUKBSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000340a SIGMAR1
Measurement: Ki = 2398 nM (pChEMBL 5.619999885559082)
Descriptors: MW 457.48, ALogP 6.33, HBA 3, HBD 1, PSA 54.46, QED 0.39
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: MYJSNJIVDDYHMU-MUUNZHRXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xl in human U266B1 cells assessed as caspase 3/7 activation in presence of 10 % serum for 6 hrs by Caspase 3/7-Glo luminescence assay
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 664.78, ALogP 5.81, HBA 9, HBD 2, PSA 130.88, QED 0.1
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(CN6CCCC6)c5)CC4)cn3)nccc12
InChIKey: BSWSHYUVWCPTHU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of KDM3A (unknown origin) by Alphascreen assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 483.62, ALogP 3.52, HBA 7, HBD 1, PSA 82.94, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2cc1NC(=O)C1CSSC1
InChIKey: MWYCHGNJEPIBLU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Kinase assay: KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site directed ligand. The assay is performed by combining three components: DNA-tagged kinase; immobilized ligand; and a test compound. The ability of the test compound to compete with the immobilized ligand is measured via quantitative PCR of the DNA tag.For most assays, kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage and incubated with shaking at 32° C. until lysis. The lysates were centrifuged and filtered to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce nonspecific binding. Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). All reactions were performed in polystyrene 96-well plates in a final volume of 0.135 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 M non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 519.65, ALogP 6.14, HBA 9, HBD 2, PSA 98.26, QED 0.28
Compound (SMILES): COc1cc(CCNC[C@H](O)COc2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIKey: ZIKVQVRMNFIOLA-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2-adrenergic receptor (unknown origin) expressed in HEK293T cells harboring Rluc2-117-GalphaS/GFP10-Ggamma/Gbeta1 assessed as activation of GalphaS incubated for 5 mins in presence of coelenterazine 400a by BRET assay
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 467.56, ALogP 3.69, HBA 7, HBD 4, PSA 100.41, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: ANSQGLIVAPZOKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase-14 catalytic domain assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 358.46, ALogP 2.43, HBA 3, HBD 1, PSA 80.47, QED 0.91
Compound (SMILES): N#Cc1ccc(/C=C/[N+](=O)[O-])cc1
InChIKey: CVWPMONBGNBYCJ-AATRIKPKSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase C281S mutant expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 174.16, ALogP 1.81, HBA 3, HBD 0, PSA 66.93, QED 0.51
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2ccc(C#N)cc12
InChIKey: DPKWEPQBVKHUQT-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK (unknown origin) using p53-based peptide substrate preincubated for 5 min prior to ATP addition
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 296.37, ALogP 3.05, HBA 4, HBD 2, PSA 91.8, QED 0.86
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)C[C@H]1C[C@@H]1c1cc(F)ccc1OC.Cl
InChIKey: SSQQZDDUGAUYAE-OTTABGKNSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 489.64, ALogP 5.92, HBA 4, HBD 1, PSA 54.46, QED 0.3
Compound (SMILES): NNC(=O)C1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: UCLAABICIDKCQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human CA6 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 298.32, ALogP -1.32, HBA 5, HBD 3, PSA 135.59, QED 0.36
Compound (SMILES): Cc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)ccn1
InChIKey: ZDESNDWWUUVJLG-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (PROTEIN COMPLEX), Homo sapiens
UniProt: P15382
Assay: Inhibition of human KCNQ1/KCNE1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 446.56, ALogP 5.32, HBA 7, HBD 2, PSA 75.62, QED 0.43
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3ccc(F)c(F)c3)cc21
InChIKey: RNXMXSRYMNNORX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.32, ALogP 3.07, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): COCc1nnc(N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: UYKVJQCPBDDIFD-ZSEKCTLFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.88, ALogP 3.39, HBA 7, HBD 0, PSA 65.3, QED 0.6
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2cc(Br)cs2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: VHKGMHJQUFVXHX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 475.36, ALogP 4.47, HBA 5, HBD 2, PSA 81.08, QED 0.57
Compound (SMILES): CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)c(C)c2c1
InChIKey: CQOJHAJWCDJEAT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at 10 uM by Qpatch clamp assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 453.56, ALogP 4.34, HBA 7, HBD 1, PSA 76.31, QED 0.62
Compound (SMILES): CC1CCCC2(C1)NC(=O)N(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: RHOCPQDYVNIVHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 0.45, HBA 5, HBD 3, PSA 138.67, QED 0.61
Compound (SMILES): CCCCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2ccccc21
InChIKey: CJYYPZJJGLDCDK-CLCOLTQESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2R expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels after 30 mins by chemiluminescent detection based cAMP Hunter assay
Measurement: EC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 392.45, ALogP 5.65, HBA 3, HBD 0, PSA 34.36, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: QXVNLDHHLNTXQZ-XBOQDKPJSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S constitutive proteasome beta 1 caspase-like activity in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 586.76, ALogP 1.9, HBA 8, HBD 4, PSA 173.24, QED 0.24
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c1ccccc1
InChIKey: PCIBFBDEVBBIFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 432.91, ALogP 1.2, HBA 6, HBD 2, PSA 132.63, QED 0.63
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1cccnc1
InChIKey: MVUXSAGLLJPWRN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as suppression of dopamine-induced inhibition of forskolin-stimulated cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 86493 nM (pChEMBL 4.059999942779541)
Descriptors: MW 297.36, ALogP 1.24, HBA 5, HBD 1, PSA 61.36, QED 0.92
Compound (SMILES): C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(C)cc2)n1
InChIKey: MWSXYCQFZOWAIP-UHFFFAOYSA-N
Target: DCN1-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWE4
Assay: Binding affinity to N-terminal GST tagged recombinant DCN3 (unknown origin) (86 to 304 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1/FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: Ki = 591.72 nM (pChEMBL 6.230000019073486)
Descriptors: MW 380.52, ALogP 4.66, HBA 7, HBD 0, PSA 62.46, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N1CCc2ncccc2[C@H]1c1ccc(F)cc1
InChIKey: AEOSDPHCSPJLGL-AREMUKBSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000340a TMEM97
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 457.48, ALogP 6.33, HBA 3, HBD 1, PSA 54.46, QED 0.39
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(CN6CCCC6)c5)CC4)cn3)nccc12
InChIKey: BSWSHYUVWCPTHU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of KDM6B (unknown origin) by Alphascreen assay
Measurement: IC50 = 32260 nM (pChEMBL 4.489999771118164)
Descriptors: MW 483.62, ALogP 3.52, HBA 7, HBD 1, PSA 82.94, QED 0.43
Compound (SMILES): COc1cc(CCNC[C@H](O)COc2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIKey: ZIKVQVRMNFIOLA-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor expressed in CHO cells after 60 mins by radioligand competition binding assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 467.56, ALogP 3.69, HBA 7, HBD 4, PSA 100.41, QED 0.21
Compound (SMILES): N#Cc1ccc(/C=C/[N+](=O)[O-])cc1
InChIKey: CVWPMONBGNBYCJ-AATRIKPKSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase C183S mutant expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 174.16, ALogP 1.81, HBA 3, HBD 0, PSA 66.93, QED 0.51
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2ccc(C#N)cc12
InChIKey: DPKWEPQBVKHUQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2/ATP as substrate incubated for 20 mins followed by substrate addition by Kinase Glo reagent based luminescence assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 296.37, ALogP 3.05, HBA 4, HBD 2, PSA 91.8, QED 0.86
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)C[C@H]1C[C@@H]1c1cc(F)ccc1OC.Cl
InChIKey: SSQQZDDUGAUYAE-OTTABGKNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Gi/o-coupled D3 receptor expressed in HEK293T cells assessed as suppression of dopamine-induced inhibition of isoproterenol-stimulated cAMP accumulation preincubated for 10 mins followed by dopamine stimulation and measured after 20 mins by Glosensor-based luminescence assay
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 489.64, ALogP 5.92, HBA 4, HBD 1, PSA 54.46, QED 0.3
Compound (SMILES): NNC(=O)C1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: UCLAABICIDKCQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 298.32, ALogP -1.32, HBA 5, HBD 3, PSA 135.59, QED 0.36
Compound (SMILES): Cc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)ccn1
InChIKey: ZDESNDWWUUVJLG-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at human aryl hydrocarbon receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 446.56, ALogP 5.32, HBA 7, HBD 2, PSA 75.62, QED 0.43
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3ccc(F)c(F)c3)cc21
InChIKey: RNXMXSRYMNNORX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.32, ALogP 3.07, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): COCc1nnc(N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: UYKVJQCPBDDIFD-ZSEKCTLFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 429.88, ALogP 3.39, HBA 7, HBD 0, PSA 65.3, QED 0.6
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2cc(Br)cs2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: VHKGMHJQUFVXHX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 475.36, ALogP 4.47, HBA 5, HBD 2, PSA 81.08, QED 0.57
Compound (SMILES): CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)c(C)c2c1
InChIKey: CQOJHAJWCDJEAT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-50488-induced beta-arrestin migration after 4 hrs by FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 453.56, ALogP 4.34, HBA 7, HBD 1, PSA 76.31, QED 0.62
Compound (SMILES): CC1CCCC2(C1)NC(=O)N(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: RHOCPQDYVNIVHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 408.48, ALogP 0.45, HBA 5, HBD 3, PSA 138.67, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: QXVNLDHHLNTXQZ-XBOQDKPJSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of 20S immunoproteasome beta 1 in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 586.76, ALogP 1.9, HBA 8, HBD 4, PSA 173.24, QED 0.24
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c1ccccc1
InChIKey: PCIBFBDEVBBIFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 432.91, ALogP 1.2, HBA 6, HBD 2, PSA 132.63, QED 0.63
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1cccnc1
InChIKey: MVUXSAGLLJPWRN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2L receptor expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by luminescence assay
Measurement: EC50 = 48503 nM (pChEMBL 4.309999942779541)
Descriptors: MW 297.36, ALogP 1.24, HBA 5, HBD 1, PSA 61.36, QED 0.92
Compound (SMILES): C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(C)cc2)n1
InChIKey: MWSXYCQFZOWAIP-UHFFFAOYSA-N
Target: DCN1-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92564
Assay: Binding affinity to N-terminal GST tagged recombinant DCN4 (unknown origin) (102 to 292 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1/FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: Ki = 807.01 nM (pChEMBL 6.090000152587891)
Descriptors: MW 380.52, ALogP 4.66, HBA 7, HBD 0, PSA 62.46, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N1CCc2ncccc2[C@H]1c1ccc(F)cc1
InChIKey: AEOSDPHCSPJLGL-AREMUKBSSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Cell-based assay (LH Antagonism)
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 457.48, ALogP 6.33, HBA 3, HBD 1, PSA 54.46, QED 0.39
Compound (SMILES): COc1cc(CCNC[C@H](O)COc2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIKey: ZIKVQVRMNFIOLA-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]-CGP-12177 from murine beta1-adrenergic receptor expressed in HEK293T cells after 60 mins by radioligand competition binding assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 467.56, ALogP 3.69, HBA 7, HBD 4, PSA 100.41, QED 0.21
Compound (SMILES): N#Cc1ccc(/C=C/[N+](=O)[O-])cc1
InChIKey: CVWPMONBGNBYCJ-AATRIKPKSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase C179S mutant expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 174.16, ALogP 1.81, HBA 3, HBD 0, PSA 66.93, QED 0.51
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2ccc(C#N)cc12
InChIKey: DPKWEPQBVKHUQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2/ATP as substrate incubated for 20 mins followed by substrate addition by Kinase Glo reagent based luminescence assay
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 296.37, ALogP 3.05, HBA 4, HBD 2, PSA 91.8, QED 0.86
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)C[C@H]1C[C@@H]1c1cc(F)ccc1OC.Cl
InChIKey: SSQQZDDUGAUYAE-OTTABGKNSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor stably expressed in HEK293 cells co-expressing Gq assessed as inhibition of 5-HT-induced calcium mobilization preincubated for 15 mins followed by 5-HT addition and measured at 1 sec interval for 60 secs by Fluo-4 calcium dye based FLIPR assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 489.64, ALogP 5.92, HBA 4, HBD 1, PSA 54.46, QED 0.3
Compound (SMILES): NNC(=O)C1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: UCLAABICIDKCQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 298.32, ALogP -1.32, HBA 5, HBD 3, PSA 135.59, QED 0.36
Compound (SMILES): Cc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)ccn1
InChIKey: ZDESNDWWUUVJLG-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.56, ALogP 5.32, HBA 7, HBD 2, PSA 75.62, QED 0.43
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3ccc(F)c(F)c3)cc21
InChIKey: RNXMXSRYMNNORX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.32, ALogP 3.07, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): COCc1nnc(N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: UYKVJQCPBDDIFD-ZSEKCTLFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.88, ALogP 3.39, HBA 7, HBD 0, PSA 65.3, QED 0.6
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2cc(Br)cs2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: VHKGMHJQUFVXHX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 475.36, ALogP 4.47, HBA 5, HBD 2, PSA 81.08, QED 0.57
Compound (SMILES): CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)c(C)c2c1
InChIKey: CQOJHAJWCDJEAT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at GAL4-VP16-fused MOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migration preincubated for 30 mins followed by agonist addition and measured after 3 hrs by PathHunter assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 453.56, ALogP 4.34, HBA 7, HBD 1, PSA 76.31, QED 0.62
Compound (SMILES): CC1CCCC2(C1)NC(=O)N(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: RHOCPQDYVNIVHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 228.8 nM (pChEMBL 6.639999866485596)
Descriptors: MW 408.48, ALogP 0.45, HBA 5, HBD 3, PSA 138.67, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: QXVNLDHHLNTXQZ-XBOQDKPJSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity in human RPMI8226 cell lysates after 1 hr by coomassie brilliant blue staining-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.76, ALogP 1.9, HBA 8, HBD 4, PSA 173.24, QED 0.24
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c1ccccc1
InChIKey: PCIBFBDEVBBIFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalian cell expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 432.91, ALogP 1.2, HBA 6, HBD 2, PSA 132.63, QED 0.63
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1cccnc1
InChIKey: MVUXSAGLLJPWRN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3 receptor expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by luminescence assay
Measurement: EC50 = 2802 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.36, ALogP 1.24, HBA 5, HBD 1, PSA 61.36, QED 0.92
Compound (SMILES): C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(C)cc2)n1
InChIKey: MWSXYCQFZOWAIP-UHFFFAOYSA-N
Target: DCN1-like protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BTE7
Assay: Binding affinity to N-terminal GST tagged recombinant DCN5 (unknown origin) (47 to 237 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1/FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: Ki = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 380.52, ALogP 4.66, HBA 7, HBD 0, PSA 62.46, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N1CCc2ncccc2[C@H]1c1ccc(F)cc1
InChIKey: AEOSDPHCSPJLGL-AREMUKBSSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Cell-based assay (FSH Antagonism)
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 457.48, ALogP 6.33, HBA 3, HBD 1, PSA 54.46, QED 0.39
Compound (SMILES): N#Cc1ccc(/C=C/[N+](=O)[O-])cc1
InChIKey: CVWPMONBGNBYCJ-AATRIKPKSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase C116S mutant expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 174.16, ALogP 1.81, HBA 3, HBD 0, PSA 66.93, QED 0.51
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2ccc(C#N)cc12
InChIKey: DPKWEPQBVKHUQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2/ATP as substrate incubated for 20 mins followed by substrate addition by Kinase Glo reagent based luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 296.37, ALogP 3.05, HBA 4, HBD 2, PSA 91.8, QED 0.86
Compound (SMILES): NNC(=O)C1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: UCLAABICIDKCQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human CA12 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.32, ALogP -1.32, HBA 5, HBD 3, PSA 135.59, QED 0.36
Compound (SMILES): Cc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)ccn1
InChIKey: ZDESNDWWUUVJLG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 446.56, ALogP 5.32, HBA 7, HBD 2, PSA 75.62, QED 0.43
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3ccc(F)c(F)c3)cc21
InChIKey: RNXMXSRYMNNORX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from recombinant human ERG expressed in HEK293 cell membranes measured after 80 mins by TopCount scintillation analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.32, ALogP 3.07, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): COCc1nnc(N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: UYKVJQCPBDDIFD-ZSEKCTLFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using midazolam as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.88, ALogP 3.39, HBA 7, HBD 0, PSA 65.3, QED 0.6
Compound (SMILES): CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)c(C)c2c1
InChIKey: CQOJHAJWCDJEAT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at GAL4-VP16-fused DOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migration preincubated for 30 mins followed by agonist addition and measured after 3 hrs by PathHunter assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 453.56, ALogP 4.34, HBA 7, HBD 1, PSA 76.31, QED 0.62
Compound (SMILES): CC1CCCC2(C1)NC(=O)N(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: RHOCPQDYVNIVHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 408.48, ALogP 0.45, HBA 5, HBD 3, PSA 138.67, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: QXVNLDHHLNTXQZ-XBOQDKPJSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 in human RPMI8226 cell lysates after 1 hr by coomassie brilliant blue staining-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.76, ALogP 1.9, HBA 8, HBD 4, PSA 173.24, QED 0.24
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c1ccccc1
InChIKey: PCIBFBDEVBBIFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 432.91, ALogP 1.2, HBA 6, HBD 2, PSA 132.63, QED 0.63
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1cccnc1
InChIKey: MVUXSAGLLJPWRN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4 receptor expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by luminescence assay
Measurement: EC50 = 2657 nM (pChEMBL 5.579999923706055)
Descriptors: MW 297.36, ALogP 1.24, HBA 5, HBD 1, PSA 61.36, QED 0.92
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N1CCc2ncccc2[C@H]1c1ccc(F)cc1
InChIKey: AEOSDPHCSPJLGL-AREMUKBSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: GPCRScan assay: inhibition of 5-HT2A
Measurement: Ki = 3674.51 nM (pChEMBL 5.429999828338623)
Descriptors: MW 457.48, ALogP 6.33, HBA 3, HBD 1, PSA 54.46, QED 0.39
Compound (SMILES): N#Cc1ccc(/C=C/[N+](=O)[O-])cc1
InChIKey: CVWPMONBGNBYCJ-AATRIKPKSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase C92S mutant expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 174.16, ALogP 1.81, HBA 3, HBD 0, PSA 66.93, QED 0.51
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2ccc(C#N)cc12
InChIKey: DPKWEPQBVKHUQT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 296.37, ALogP 3.05, HBA 4, HBD 2, PSA 91.8, QED 0.86
Compound (SMILES): NNC(=O)C1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: UCLAABICIDKCQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 298.32, ALogP -1.32, HBA 5, HBD 3, PSA 135.59, QED 0.36
Compound (SMILES): Cc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)ccn1
InChIKey: ZDESNDWWUUVJLG-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.56, ALogP 5.32, HBA 7, HBD 2, PSA 75.62, QED 0.43
Compound (SMILES): COCc1nnc(N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: UYKVJQCPBDDIFD-ZSEKCTLFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using testosterone as substrate
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.88, ALogP 3.39, HBA 7, HBD 0, PSA 65.3, QED 0.6
Compound (SMILES): CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)c(C)c2c1
InChIKey: CQOJHAJWCDJEAT-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.56, ALogP 4.34, HBA 7, HBD 1, PSA 76.31, QED 0.62
Compound (SMILES): CC1CCCC2(C1)NC(=O)N(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: RHOCPQDYVNIVHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 0.45, HBA 5, HBD 3, PSA 138.67, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: QXVNLDHHLNTXQZ-XBOQDKPJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S constitutive proteasome beta 5 chymotrypsin-like activity in human RPMI8226 cell lysates after 1 hr by coomassie brilliant blue staining-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.76, ALogP 1.9, HBA 8, HBD 4, PSA 173.24, QED 0.24
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c1ccccc1
InChIKey: PCIBFBDEVBBIFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 432.91, ALogP 1.2, HBA 6, HBD 2, PSA 132.63, QED 0.63
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1cccnc1
InChIKey: MVUXSAGLLJPWRN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 90 mins by luminescence assay
Measurement: IC50 = 25780 nM (pChEMBL 4.590000152587891)
Descriptors: MW 297.36, ALogP 1.24, HBA 5, HBD 1, PSA 61.36, QED 0.92
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N1CCc2ncccc2[C@H]1c1ccc(F)cc1
InChIKey: AEOSDPHCSPJLGL-AREMUKBSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: GPCRScan assay: inhibition of 5-HT2A
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 457.48, ALogP 6.33, HBA 3, HBD 1, PSA 54.46, QED 0.39
Compound (SMILES): N#Cc1ccc(/C=C/[N+](=O)[O-])cc1
InChIKey: CVWPMONBGNBYCJ-AATRIKPKSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase C38S mutant expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 174.16, ALogP 1.81, HBA 3, HBD 0, PSA 66.93, QED 0.51
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2ccc(C#N)cc12
InChIKey: DPKWEPQBVKHUQT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 296.37, ALogP 3.05, HBA 4, HBD 2, PSA 91.8, QED 0.86