lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCN(CCC(c1ccn(Cc2cccc(O)c2)n1)c1cc(N)nc2[nH]nnc12)C12CCC(c3ccccc3)(CC1)[C@H](O)C2
InChIKey: NKBAFYPBBNMNSJ-XQSHTXJCSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: MPO Chlorination Assay (APF Assay): MPO chlorination activity was measured in 100 mM KPi (pH 7.4) by utilizing the non-fluorescent reagent Aminophenyl fluorescein (APF, Invitrogen Cat. #A36003). APF is cleaved by (OCl) to yield the fluorescent compound fluorescein. Reactions were carried out in 50 μL total volume by adding a 25 μL mixture of 200 pM myeloperoxidase and 120 mM NaCl to 100 nL inhibitor in 100% DMSO in a 384 well, non-binding surface clear bottom plate (Corning #3655). Enzyme, inhibitor, and chloride were preincubated for ten minutes at rt.After the ten minute preincubation, 25 μL of an APF mixture containing 10 mM APF, 120 mM NaCl and 10 μM H2O2 was added to the plate using the internal dispensing system of a Hammatsu FDSS 6000. Kinetic determinations were carried out immediately on the FDSS 6000 (3 minute kinetic read, 1 read every second, ex: 485 nm, em: 535 nm). IC50 values for inhibitors were calculated by taking the slope of the linear portion of the kinetic measurement (20 seconds to 80-120 secs).IC50 values were calculated by determining the slope of the linear portion of the kinetic trace (180-540 secs), and using that calculated slope to determine % inhibition occurring at each concentration of inhibitor using the following equation:Y = A + B - A 1 + ( C / x ) Dwhere A=minimal Y value (activity level of inhibited sample), B=maximal Y value (activity level of uninhibited sample), C=Log IC50, D=Hill Slope, x=concentration of inhibitor.The exemplified Examples disclosed below were tested in the MPO peroxidation assay described above and found to have MPO inhibitory activity. A range of IC50 values of ≤10 μM (10000 nM) was observed.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 622.77, ALogP 4.37, HBA 10, HBD 4, PSA 151.23, QED 0.16
Compound (SMILES): Nc1cc(C(CCN(CNC=O)C23CCC(c4ccccc4)(CC2)[C@H](O)C3)c2ccn(Cc3cccc(O)c3)n2)c2nn[nH]c2n1
InChIKey: WLGZKPBTLDVNEY-ZKJKZDHBSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: MPO Chlorination Assay (APF Assay): MPO chlorination activity was measured in 100 mM KPi (pH 7.4) by utilizing the non-fluorescent reagent Aminophenyl fluorescein (APF, Invitrogen Cat. #A36003). APF is cleaved by (OCl) to yield the fluorescent compound fluorescein. Reactions were carried out in 50 μL total volume by adding a 25 μL mixture of 200 pM myeloperoxidase and 120 mM NaCl to 100 nL inhibitor in 100% DMSO in a 384 well, non-binding surface clear bottom plate (Corning #3655). Enzyme, inhibitor, and chloride were preincubated for ten minutes at rt.After the ten minute preincubation, 25 μL of an APF mixture containing 10 mM APF, 120 mM NaCl and 10 μM H2O2 was added to the plate using the internal dispensing system of a Hammatsu FDSS 6000. Kinetic determinations were carried out immediately on the FDSS 6000 (3 minute kinetic read, 1 read every second, ex: 485 nm, em: 535 nm). IC50 values for inhibitors were calculated by taking the slope of the linear portion of the kinetic measurement (20 seconds to 80-120 secs).IC50 values were calculated by determining the slope of the linear portion of the kinetic trace (180-540 secs), and using that calculated slope to determine % inhibition occurring at each concentration of inhibitor using the following equation:Y = A + B - A 1 + ( C / x ) Dwhere A=minimal Y value (activity level of inhibited sample), B=maximal Y value (activity level of uninhibited sample), C=Log IC50, D=Hill Slope, x=concentration of inhibitor.The exemplified Examples disclosed below were tested in the MPO peroxidation assay described above and found to have MPO inhibitory activity. A range of IC50 values of ≤10 μM (10000 nM) was observed.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 621.75, ALogP 3.43, HBA 10, HBD 5, PSA 171.1, QED 0.1
Compound (SMILES): O=C(O)[C@@H]1[C@@H]2CC[C@@H](CC2OCc2ccccc2)N1C(=O)C(c1ccccc1)c1ccccc1
InChIKey: BDWLJWPALGCSPZ-QUDVPHRHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Biological Assay: Measurement of Inhibitory Activity on AT1 Receptor (AT4R)/AT2 Receptor (AT2R)Through the following steps, the inhibitory activity of the compound on AT1R/AT2R (IC50 value) was determined:1) An appropriate amount of 1×TLB (Tag-lite Buffer) was prepared and well mixed for use.2) The compound was diluted by 10 times with ddH2O or DMSO. The compound was then dilute to 4 times of the working concentration with 1×TLB and mixed well for use.3) 8600 nM Tag-lite angiotensin receptor red agonist was diluted to 12 nM (4×Kd) with 1×TLB.4) 5 ml 1×TLB was taken into a 15 ml centrifuge tube.5) After thawing 1 tube of Tb-labeled AT1R/AT2R cells in a 37° C. water bath, the cells were quickly transferred to the 1×TLB in step 4), mixed gently, and centrifuged at 1200 g for 5 minutes at room temperature.6) The supernatant was aspirated gently, and the cells were resuspended and mixed in 2.7 ml 1×TLB, and then placed at room temperature until use.7) 10 μl cells were added to all test wells, and 5 μl 4× working solution of the compound from step 2) was added to the corresponding test wells. 5 μl 4× Tag-lite angiotensin receptor red agonist well diluted in step 3) was added to all test wells.8) After leaving the reaction plate at room temperature for 1 h, data were measured and analyzed using Envision HTRF Reader, and the half inhibitory concentration (IC50) of the compound on AT1R/AT2R was calculated with the GraphPad Prism four-parameter equation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.55, ALogP 4.87, HBA 3, HBD 1, PSA 66.84, QED 0.55
Compound (SMILES): CN1CC[C@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13
InChIKey: JAQUASYNZVUNQP-HYVNUMGLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Receptor Binding Assay: In vitro binding assays for the phencyclidine site of NMDA-type glutamate receptors, and for sigma-1 receptors, both of which are known to be bound by DM, were conducted by Sekisui Medical Co., Ltd. of Ibaraki, Japan. In these assays, DM acts as an antagonist at NMDA receptors, which are excitatory in their effects, thereby allowing DM to reduce, calm, and modulate unwanted neuronal activity in neuronal networks that are activated by glutamate agonist activity at NMDA receptors. DM acts as an agonist at sigma-1 receptors, which are inhibitory receptors, thereby allowing DM to reduce unwanted neuronal activity by a second mechanism.
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 257.38, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: KBEZZLAAKIIPFK-BPQIPLTHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Receptor Binding Assay: In vitro binding assays for the phencyclidine site of NMDA-type glutamate receptors, and for sigma-1 receptors, both of which are known to be bound by DM, were conducted by Sekisui Medical Co., Ltd. of Ibaraki, Japan. In these assays, DM acts as an antagonist at NMDA receptors, which are excitatory in their effects, thereby allowing DM to reduce, calm, and modulate unwanted neuronal activity in neuronal networks that are activated by glutamate agonist activity at NMDA receptors. DM acts as an agonist at sigma-1 receptors, which are inhibitory receptors, thereby allowing DM to reduce unwanted neuronal activity by a second mechanism.
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 255.41, ALogP 3.68, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CN1CC[C@]23CCCCC2C1Cc1ccc(OCC(F)F)c(Br)c13
InChIKey: QORYGWRVEPVZNI-SVGDTCPJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Receptor Binding Assay: In vitro binding assays for the phencyclidine site of NMDA-type glutamate receptors, and for sigma-1 receptors, both of which are known to be bound by DM, were conducted by Sekisui Medical Co., Ltd. of Ibaraki, Japan. In these assays, DM acts as an antagonist at NMDA receptors, which are excitatory in their effects, thereby allowing DM to reduce, calm, and modulate unwanted neuronal activity in neuronal networks that are activated by glutamate agonist activity at NMDA receptors. DM acts as an agonist at sigma-1 receptors, which are inhibitory receptors, thereby allowing DM to reduce unwanted neuronal activity by a second mechanism.
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 400.31, ALogP 4.78, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CCOc1cc(-c2ccc(N3C[C@@H]4C[C@](C)(C3)[C@H]4Nc3ccc(OC)nc3)nc2)c2c(C#N)cnn2c1
InChIKey: JYZNSJOMZOUNDR-LVRGLSNDSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhibit wildtype and V804M mutant RET kinase using CisBio's HTRF® KinEASE-TK assay technology. Briefly, N-terminal GST tagged recombinant human RET cytoplasmic domain (aa 658-end) from Eurofins (0.25 nM RET; Catalog No. 14-570M) or N-terminal GST tagged recombinant human V804M mutant RET cytoplasmic domain (aa 658-end) from Millipore (0.25 nM enzyme; Catalog No. 14-760) was incubated with 250 nM TK-substrate biotin (CisBio, part of Catalog No. 62TK0PEC) and 1 mM ATP along with test compound in a buffer consisting of 25 mM HEPES pH 7.4, 10 mM MgCl2, 0.01% Triton X-100, and 2% DMSO in a volume of 8 μL. Compounds were typically prepared in a threefold serial dilution in DMSO and added to the assay to give the appropriate final concentration. After a 30-minute incubation at 22° C., the reaction was quenched by adding 8 μL of quench solution containing 31.25 nM Sa-XL665 and 1× TK-ab-Cryptate in HTRF detection buffer (all from CisBio, part of Cat. No. 62TK0PEC). After a 1 hour incubation at 22° C., the extent of reaction was determined using a PerkinElmer EnVision multimode plate reader via HTRF dual wavelength detection, and the percent of control (POC) was calculated using a ratiometric emission factor. 100 POC was determined using no test compounds and 0 POC was determined using pre-quenched control reactions. The POC values were fit to a 4 parameter logistic curve, and the IC50 is defined as the concentration of inhibitor at which the POC equals 50 for the fitted curve. The IC50.
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 495.59, ALogP 4.4, HBA 9, HBD 1, PSA 100.6, QED 0.4
Compound (SMILES): N#CCCN(C(=O)CCl)c1ccc2c(c1)OCCN2CC(=O)N1CCC(C(=O)Nc2ccc(C(=O)NCCCCCCC(=O)NO)cc2)CC1.O=C(O)C(F)(F)F
InChIKey: CHCZCWWFRWSTTR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using ZMAL (Z-(Ac)Lys-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 710.23, ALogP 3.43, HBA 9, HBD 4, PSA 184.41, QED 0.09
Compound (SMILES): S=C(N/N=C/c1ccccc1)Nc1c2ccccc2nc2ccccc12
InChIKey: FWJRWXDDRODYHP-HYARGMPZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 356.45, ALogP 4.71, HBA 3, HBD 2, PSA 49.31, QED 0.24
Compound (SMILES): CC(C)C(=O)Nc1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: VAOGIOMRWIEXDW-JIBACQESSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 547.66, ALogP 5.39, HBA 8, HBD 4, PSA 124.95, QED 0.23
Compound (SMILES): CS(=O)(=O)N1CCC(N[C@H]2CCCOc3c2nn(-c2ccccc2Cl)c3-c2ccc(Cl)cc2)CC1
InChIKey: MCMCBMDPIAFAGY-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R stably transfected in HEK293 cell membrane by beta-counter analysis
Measurement: IC50 = 10.09 nM (pChEMBL 8)
Descriptors: MW 535.5, ALogP 5.07, HBA 6, HBD 1, PSA 76.46, QED 0.49
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCS(C)(=O)=O
InChIKey: CJXHOHJDCJCNHI-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 592.12, ALogP 1.5, HBA 9, HBD 2, PSA 156.02, QED 0.37
Compound (SMILES): Cc1c([C@@H](C)Nc2nc3c(c4cc(=O)n(C5CCOCC5)cc24)CC(C)(O)CC3)cccc1C(F)(F)F
InChIKey: GPOJYJQKHGETEU-MOJDWNGGSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human N-terminal Avi tagged biotin-labelled SOS1 (564 to 1049 residues) by SPR assay
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 515.58, ALogP 5.49, HBA 6, HBD 2, PSA 76.38, QED 0.48
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nc(-c2ccc(F)cc2)cs1
InChIKey: RXMZAXFKOIATNR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 607.7 nM (pChEMBL 6.21999979019165)
Descriptors: MW 366.34, ALogP 5.22, HBA 3, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): O=C(NC1CC1)c1cccc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: RABLJBYNPYCYJV-FCMXBYMOSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 544.66, ALogP 5.29, HBA 7, HBD 4, PSA 112.06, QED 0.23
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccc(C5(N6CCOCC6)CC5)cn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: BSBTZSSXLHXQNE-SYLAHVNLSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 670.82, ALogP 5.01, HBA 10, HBD 4, PSA 137.42, QED 0.18
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccc(Cl)cc2Cl)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: FCEYOWSKEAZZPW-ZVBGSRNCSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 453.31, ALogP 2.29, HBA 7, HBD 2, PSA 132.33, QED 0.45
Compound (SMILES): CCC1CN2CCNCc3ccc(C(=O)NC)c1c32
InChIKey: WSNSTMZOVLUJCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 259.35, ALogP 1.46, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5cc(C(=O)NC6CC6)ccn5)cc4)nc3N[C@H]3CC[C@H](O)CC3)cc2)CC1
InChIKey: ZBJKJVIFIPUROH-XNTYCKKASA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 656.84, ALogP 5.04, HBA 9, HBD 4, PSA 118.54, QED 0.18
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(NC4CCNCC4)n3)cc2)c1
InChIKey: AAJSGXYQKCCUOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 530.64, ALogP 4.13, HBA 8, HBD 4, PSA 116.75, QED 0.26
Compound (SMILES): CCSCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: GICWXRSQJWFCDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.45, ALogP 1.64, HBA 4, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OC1CN(C(C)C)C1.Cl
InChIKey: IACLHEJHORTQGC-FYZYNONXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 597.16, ALogP 2.8, HBA 8, HBD 2, PSA 125.12, QED 0.38
Compound (SMILES): CN1CCN(Cc2cccc(-c3cnc(Nc4ccc(C#Cc5cc(C(=O)NC6CC6)ccn5)cc4)nc3N[C@H]3CC[C@H](O)CC3)c2)CC1
InChIKey: RAUZJXWCRUWOLX-XNTYCKKASA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 656.84, ALogP 5.04, HBA 9, HBD 4, PSA 118.54, QED 0.18
Compound (SMILES): Cc1c(N2CC[C@H](O)C2)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-].O=C(O)C(F)(F)F
InChIKey: XJAUGNVNINDFSR-ZFXDVENASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 578.13, ALogP 1.28, HBA 9, HBD 3, PSA 148.1, QED 0.27
Compound (SMILES): Cc1c(C(=O)N/N=C/C=C/c2ccccc2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: UYEQEXVGOXNPQU-QRJSFIJRSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 410.46, ALogP 1.65, HBA 7, HBD 2, PSA 132.33, QED 0.47
Compound (SMILES): CC(C)C(=O)Nc1ccnc(C#Cc2ccc(Nc3ncc(C(=O)NC4CCN(C)CC4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: XLFOKDXBSOXGHF-YLIUREIVSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 610.76, ALogP 4.15, HBA 9, HBD 5, PSA 144.4, QED 0.24
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)c1cnc(-c2ccc(F)cc2F)s1
InChIKey: ORIALYNXPGIZQH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.52, ALogP 3.8, HBA 5, HBD 3, PSA 83.12, QED 0.36
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: MGDLVVRFDRNZKR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 38366 nM (pChEMBL 4.420000076293945)
Descriptors: MW 394.24, ALogP 5.28, HBA 5, HBD 1, PSA 85.13, QED 0.48
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)c1cnc(-c2ccc3[nH]ccc3c2)s1
InChIKey: LZLSEOQOIOKMNS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.57, ALogP 4, HBA 5, HBD 4, PSA 98.91, QED 0.26
Compound (SMILES): CCNc1cc(F)cc2c1[nH]c(=O)n2-c1ccc(Oc2cccc(S(=O)(=O)F)c2)cc1
InChIKey: SOZNBDVDUWCDFT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Inhibition of PDHK3 (unknown origin)
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 445.45, ALogP 4.34, HBA 6, HBD 2, PSA 93.19, QED 0.43
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: MSQDCBLMCCHPQS-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK cells by electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.45, ALogP 2.42, HBA 8, HBD 1, PSA 85.9, QED 0.73
Compound (SMILES): NC(=O)c1cccc(-c2csc(C(=O)Nc3ccc(OC(F)F)cc3)n2)c1
InChIKey: WUMZBKGSUUGALR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 5008 nM (pChEMBL 5.300000190734863)
Descriptors: MW 389.38, ALogP 3.76, HBA 5, HBD 2, PSA 94.31, QED 0.67
Compound (SMILES): CCCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: LEGQCJYCKBGVDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 273.38, ALogP 1.68, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): COc1cc(NC(=O)c2nc(-c3ccccc3F)cs2)cc(OC)c1
InChIKey: RHORANFNFPHWAD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 1437 nM (pChEMBL 5.840000152587891)
Descriptors: MW 358.39, ALogP 4.22, HBA 5, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1nc(-c2ccccc2)cs1
InChIKey: HAMHKEDQFJNAOI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 487.8 nM (pChEMBL 6.309999942779541)
Descriptors: MW 349.24, ALogP 5.37, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): COc1cc2sc(C(=O)NCC(C)C(=O)O)c(F)c2cc1OC
InChIKey: SZVFEXPXGOVVPD-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R232 mutant (unknown origin) expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 341.36, ALogP 2.51, HBA 5, HBD 2, PSA 84.86, QED 0.84
Compound (SMILES): N#Cc1ccc(-c2csc(C(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: NINJRHHFUHPYSW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.36, ALogP 4.95, HBA 4, HBD 1, PSA 65.78, QED 0.71
Compound (SMILES): Cc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc(C)c1-n1cccc(CCN[C@H]2CC[C@H](O)CC2)c1=O
InChIKey: GECMZHHEDPUNDQ-XWGVYQGASA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor XIa (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 599.15, ALogP 4.36, HBA 8, HBD 3, PSA 112.9, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1nc(-c2ccccc2)cs1
InChIKey: CSYUESZFATUTHP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 385.7 nM (pChEMBL 6.409999847412109)
Descriptors: MW 314.8, ALogP 4.72, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CN1CCC(NC(=O)c2ccnc(C#Cc3ccc(Nc4ncc(-c5ccccn5)c(N[C@H]5CC[C@H](O)CC5)n4)cc3)c2)CC1
InChIKey: LJAJPVCVMWUJIA-RBVBKHBDSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 602.74, ALogP 4.62, HBA 9, HBD 4, PSA 128.19, QED 0.22
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccc(Cl)c(Cl)c2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: FCDSZNUOMVPMPO-ZVBGSRNCSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 453.31, ALogP 2.29, HBA 7, HBD 2, PSA 132.33, QED 0.45
Compound (SMILES): O=C(NCC(F)F)c1ccc2c3c1CCN3CCNC2
InChIKey: HVYYJTOUPUFRFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.31, ALogP 1.15, HBA 3, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): C#Cc1cc(NC(=O)c2ccc(-n3cnc(F)c3)nn2)c(C(=O)[O-])cc1F.[Li+]
InChIKey: HLVYIJDTFAOXAB-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of 5-FAM-labeled diABZI tracer from N-terminal 6xHis-tagged wild-type human STING CTD extracted from Escherichia coli BL21(DE3) incubated for 30 mins by competitive binding based fluorescence polarization assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 369.29, ALogP 1.87, HBA 6, HBD 2, PSA 110, QED 0.68
Compound (SMILES): C[S@+]([O-])CCOC(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCC[C@H](O)C2)c1
InChIKey: KFHIYAGBQMINEV-IQQNAPFFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 578.13, ALogP 1.36, HBA 9, HBD 3, PSA 148.1, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CCCOc3c2nn(-c2ccccc2Cl)c3-c2ccc(Cl)cc2)cc1
InChIKey: RROHFAMTJWNPIZ-QFIPXVFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R stably transfected in HEK293 cell membrane by beta-counter analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 528.46, ALogP 6.35, HBA 5, HBD 1, PSA 73.22, QED 0.33
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccc(O)cc2)cs1
InChIKey: AUBJYDBYCRMPJU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 40264 nM (pChEMBL 4.389999866485596)
Descriptors: MW 365.24, ALogP 5.07, HBA 4, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): Cc1c([C@@H](C)Nc2nc3c(c4cc(=O)n(C5CCOCC5)cc24)CNCC3)cccc1C(F)(F)F
InChIKey: ALSMRGTYWDRDTI-MRXNPFEDSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human N-terminal Avi tagged biotin-labelled SOS1 (564 to 1049 residues) by SPR assay
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 486.54, ALogP 4.89, HBA 6, HBD 2, PSA 68.18, QED 0.55
Compound (SMILES): C[C@@H](Nc1nc2c(c3cc(=O)n(C4CC4)cc13)CC(N1CC[C@@H](F)C1)CC2)c1cccc(C(F)F)c1F
InChIKey: CQATVGOMGRRESM-JNIOUFIGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably transfected in HEK293 cells by manual patch-clamp assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 514.57, ALogP 5.88, HBA 5, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): CCCNNC(=O)c1ccc(NC(=O)c2cnc(-c3cc4ccc5cccc6ccc(c3)c4c56)s2)cc1
InChIKey: PTRCFTREZVFSJL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.62, ALogP 6.6, HBA 5, HBD 3, PSA 83.12, QED 0.13
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccnc(Cl)c2)cs1
InChIKey: SMSLEWVLQLIJHS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.68, ALogP 5.42, HBA 4, HBD 1, PSA 54.88, QED 0.61
Compound (SMILES): C[C@@H]1Sc2ccc(C(=O)NCc3cc4ccccc4o3)cc2-n2c(-c3ccc(F)cc3)nnc21
InChIKey: JPIVGCXTBICJPR-HNNXBMFYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING HAQ variant transfected in HEK293T cells expressing ISRE.ISG54 luciferase reporter incubated for 20 hrs by luminometer
Measurement: EC50 = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 470.53, ALogP 5.92, HBA 6, HBD 1, PSA 72.95, QED 0.35
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)nc2c(/N=N/c3ccc(O)cc3)c(N)nn2c1C
InChIKey: WZQRQFRPTKNESB-CYYJNZCTSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) by fluorescence based analysis
Measurement: IC50 = 4573 nM (pChEMBL 5.340000152587891)
Descriptors: MW 446.47, ALogP 4.59, HBA 10, HBD 2, PSA 136.69, QED 0.33
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4cccnc4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: RSJLPIBDGILBRH-XBTDCMMSSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 545.65, ALogP 4.68, HBA 8, HBD 4, PSA 124.95, QED 0.25
Compound (SMILES): Cc1c([C@@H](C)Nc2nc3c(c4cc(=O)n(C5CCOCC5)cc24)CC(C)(N)CC3)cccc1C(F)(F)F
InChIKey: GTGNERRKUUTIBQ-MOJDWNGGSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human N-terminal Avi tagged biotin-labelled SOS1 (564 to 1049 residues) by SPR assay
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 514.59, ALogP 5.45, HBA 6, HBD 2, PSA 82.17, QED 0.48
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccc4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: FTHDCLJRMATHBX-UAHYGDRYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 544.66, ALogP 5.29, HBA 7, HBD 4, PSA 112.06, QED 0.23
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccccc2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: XPQXIKWCEYFNOO-YBFXNURJSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 384.42, ALogP 0.99, HBA 7, HBD 2, PSA 132.33, QED 0.5
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OC[C@H](O)C(F)(F)F
InChIKey: GFUHQKKMGYQEJZ-GUYCJALGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 598.02, ALogP 2.38, HBA 8, HBD 3, PSA 142.11, QED 0.36
Compound (SMILES): CNC(=O)c1ccc2c3c1C(CC(F)F)CN3CCNC2
InChIKey: CEZGAQUSAMQGCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 295.33, ALogP 1.71, HBA 3, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCC(C(=O)O)c1ccccc1
InChIKey: OVNALGNCGKVPKO-RMIAVFTNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in male Sprague-Dawley rat brain membrane assessed as inhibition constant incubated for 45 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 393.53, ALogP 4.57, HBA 3, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)CC1
InChIKey: GLIIUHIGCHIMQJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK cells by electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.43, ALogP 2.03, HBA 8, HBD 1, PSA 85.9, QED 0.76
Compound (SMILES): COc1cc(/C=N/NC(=O)c2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C)cc(OC)c1OC
InChIKey: QUFQLBROJOMZQH-SSDVNMTOSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 474.5, ALogP 1.01, HBA 10, HBD 2, PSA 160.02, QED 0.36
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccccc2F)cs1
InChIKey: IWFMDWYRVYHMQG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 177.7 nM (pChEMBL 6.75)
Descriptors: MW 367.23, ALogP 5.51, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): N#Cc1ccc(NC(=O)c2nc(-c3ccccc3)cs2)cc1
InChIKey: UMRRCHQTLQHJFP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 563.4 nM (pChEMBL 6.25)
Descriptors: MW 305.36, ALogP 3.93, HBA 4, HBD 1, PSA 65.78, QED 0.8
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(=O)NCCO)n1
InChIKey: ANOIMWJHDKSQJW-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of RSK3 (unknown origin) using STK-Substrate 1-biotin as substrate assessed as inhibition rate measured after 50 mins by HTRF KinEASE-STK S1 kit
Measurement: IC50 = 20.51 nM (pChEMBL 7.690000057220459)
Descriptors: MW 512.01, ALogP 3.1, HBA 9, HBD 4, PSA 114.88, QED 0.34
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5ccccn5)cc4)nc3N[C@H]3CC[C@H](O)CC3)cc2)CC1
InChIKey: IVRPBAHFNLZOPF-OHRWXDHWSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 573.75, ALogP 5.14, HBA 8, HBD 3, PSA 89.44, QED 0.26
Compound (SMILES): O=C(NC1CC1)c1ccc2c3c1CCN3CCNC2
InChIKey: SODZSKFXEQWOEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 257.34, ALogP 1.04, HBA 3, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): COc1cc2sc(C(=O)NCCC(=O)O)c(F)c2cc1OC
InChIKey: KJLZKQLYGGJWHO-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 327.33, ALogP 2.26, HBA 5, HBD 2, PSA 84.86, QED 0.85
Compound (SMILES): COCc1cccc(CC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: LTOKSVFUTQZXGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by Z'-LYTE kinase assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 321.38, ALogP 3.4, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): COc1cc2sc(C(=O)NCCC(=O)O)c(F)c2cc1Br
InChIKey: BKJAMYHLQIYMFG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R232 mutant (unknown origin) expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.2, ALogP 3.02, HBA 4, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): O=C(Nc1cccc(F)c1)c1nc(-c2ccccc2)cs1
InChIKey: SXTLSNPTHODHOL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 465.2 nM (pChEMBL 6.329999923706055)
Descriptors: MW 298.34, ALogP 4.2, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cc(CN2CCOCC2)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: OGBIDZLQWUZWKR-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 673.88, ALogP 5.27, HBA 8, HBD 3, PSA 116, QED 0.18
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1cncn1C.O=C(O)C(F)(F)F
InChIKey: UOJFPDLVMTUVFJ-MKSBGGEFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 624.14, ALogP 1.66, HBA 10, HBD 3, PSA 159.93, QED 0.26
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3nccc(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: JQHKFBSWLVETNG-LSNLESRRSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 468.56, ALogP 3.62, HBA 7, HBD 4, PSA 112.06, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(ncn2CCC(=O)NNC(=O)c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)n(C)c1=O
InChIKey: MCRYHLVCWMBOMQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 623.58, ALogP 1.38, HBA 13, HBD 2, PSA 168.67, QED 0.22
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCC(=O)O
InChIKey: CPPVATBLPQLJSW-PJQXDXOGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in male Sprague-Dawley rat brain membrane assessed as inhibition constant incubated for 45 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 289.38, ALogP 2.39, HBA 3, HBD 2, PSA 60.77, QED 0.9
Compound (SMILES): Cc1cccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)c1
InChIKey: FYDFRFWMHDGMPX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.27, ALogP 5.68, HBA 3, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): O=C(NCCOc1ccccc1)c1ccc2c3c1CCN3CCNC2
InChIKey: AJEPZLIIZFXVEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.42, ALogP 1.96, HBA 4, HBD 2, PSA 53.6, QED 0.82
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3cnc(Nc4ccc(C#Cc5cc(C(=O)NC6CC6)ccn5)cc4)nc3N[C@H]3CC[C@H](O)CC3)nc2)CC1
InChIKey: JXXHMIVLSTUYDF-IGQBSVTCSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 707.86, ALogP 3.62, HBA 11, HBD 4, PSA 165.57, QED 0.19
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)ccc2F)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\c1cnoc1
InChIKey: IESYPJUXSJGSDW-LYMUKJITSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6R6I6
Assay: Agonist activity at rat RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 667.59, ALogP 6.82, HBA 6, HBD 3, PSA 130.76, QED 0.18
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1nc(=O)c(S(=O)(=O)c2ccc(C)c(Cl)c2)c[nH]1
InChIKey: UODSZPFBKYQNFN-UHFFFAOYSA-N
Target: Chemerin-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P46091
Assay: Displacement of TAMRA-labeled chemerin 9 from Nluc-tagged GPR1 (unknown origin) transfected in HEK293 cells assessed as inhibition constant incubated for 1 hrs by BRET assay
Measurement: Ki = 1323 nM (pChEMBL 5.880000114440918)
Descriptors: MW 493.99, ALogP 3.61, HBA 7, HBD 2, PSA 118.22, QED 0.38
Compound (SMILES): c1ccc(-c2c[nH]c3cc4cnccc4cc23)nc1
InChIKey: ZNTYLPHOLHAHBC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of recombinant rat DYRK1A kinase domain (1 to 499 residues) extracted from bacteria using KKISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 159.1 nM (pChEMBL 6.800000190734863)
Descriptors: MW 245.28, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CCOCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: PNSXVIWBVNQPSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.38, ALogP 0.92, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1cc(NC(=O)c2nc(-c3ccccc3)cs2)cc(OC)c1
InChIKey: QQKDBFOXMOUEFK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 723.7 nM (pChEMBL 6.139999866485596)
Descriptors: MW 340.4, ALogP 4.08, HBA 5, HBD 1, PSA 60.45, QED 0.76
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCN(C)C.Cl
InChIKey: AULVMWFFTMIFBE-NTISSMGPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 557.09, ALogP 2.02, HBA 8, HBD 2, PSA 125.12, QED 0.41
Compound (SMILES): COc1cc2sc3c(c2cc1OC)C(=O)N(CCC(=O)O)C3=O
InChIKey: RQCKKHOPDALLHJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R232 mutant (unknown origin) expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 335.34, ALogP 1.99, HBA 6, HBD 1, PSA 93.14, QED 0.84
Compound (SMILES): Cc1sc(C(=O)Nc2cc(Cl)cc(Cl)c2)nc1-c1ccc(F)cc1
InChIKey: KJFWOWKEKAIUOJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 381.26, ALogP 5.82, HBA 3, HBD 1, PSA 41.99, QED 0.62
Compound (SMILES): CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(CC(C)C)cc3)CC2)nn1
InChIKey: QKGAAGZCWIKTJD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to full length human recombinant CK2alpha assessed as dissociation constant
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 638.81, ALogP 5.27, HBA 8, HBD 2, PSA 122.21, QED 0.19
Compound (SMILES): CN(C)C(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: NLMFZHCWFKSQLH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 245.33, ALogP 0.85, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCC(=O)O
InChIKey: HFWBWYBUJIGCHA-PUECVXPYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in male Sprague-Dawley rat brain membrane assessed as inhibition constant incubated for 45 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 303.4, ALogP 2.78, HBA 3, HBD 2, PSA 60.77, QED 0.9
Compound (SMILES): CCOC(=O)C(CN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C)c1ccccc1
InChIKey: OGDWXWBIBPAPBH-RMIAVFTNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in male Sprague-Dawley rat brain membrane assessed as inhibition constant incubated for 45 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 393.53, ALogP 4.26, HBA 4, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCN(C)CC3)c2)c1
InChIKey: GSLHDZCTAHKMDW-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK1/cyclA2 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 3865 nM (pChEMBL 5.409999847412109)
Descriptors: MW 491.57, ALogP 4.71, HBA 5, HBD 2, PSA 86.8, QED 0.52