lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(-c2csc(N3N=C(c4ccc(N5CCOCC5)cc4)CC3c3ccc(Cl)cc3)n2)cc1
InChIKey: MFRSLBCAYUHKEI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human N-terminal His-tagged IGF1R (960 to end residues) expressed in baculovirus infected Sf9 insect cells using IGF1Rtide as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 10310 nM (pChEMBL 4.989999771118164)
Descriptors: MW 526.07, ALogP 6.53, HBA 7, HBD 0, PSA 64.75, QED 0.3
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCCn1cc(CNCc2cn(CCCc3ccccc3OC[C@@H](O)CNC(C)C)nn2)nn1
InChIKey: NBTZMFMFCAFRPY-HEVIKAOCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]DHA from beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes measured after 90 mins by scintillation counting analysis
Measurement: Ki = 0.4365 nM (pChEMBL 9.359999656677246)
Descriptors: MW 677.9, ALogP 2.9, HBA 13, HBD 5, PSA 156.43, QED 0.07
Compound (SMILES): CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO
InChIKey: UHDOJINBFLDQJM-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: G3V783
Assay: Inhibition of recombinant rat full-length FLAG/His-tagged RIP2 measured after 2 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.57, ALogP 3.93, HBA 9, HBD 2, PSA 114.3, QED 0.45
Compound (SMILES): CN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: XTNNORMRVRBNIN-JXAWBTAJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 330.37, ALogP 1.13, HBA 5, HBD 2, PSA 104.86, QED 0.82
Compound (SMILES): COc1ccc(F)cc1C1CC1CN(C)CCCSc1nnc(-c2ccccc2)n1C.Cl
InChIKey: WPBGQWOUJGQJTR-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]-SCH23390 from recombinant human D5 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 440.59, ALogP 4.85, HBA 6, HBD 0, PSA 43.18, QED 0.33
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCCCCCC(=O)NO
InChIKey: BBFKONWWIAFKEJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using biotinylated histone H3 KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 470.6, ALogP 3.7, HBA 7, HBD 3, PSA 107.55, QED 0.26
Compound (SMILES): C[C@@H]1C(=O)N/C(=C\c2ccccc2)c2nc3c(O)cccc3c(=O)n21
InChIKey: JKOZPSNPSQBQCF-UXEDPAHQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of recombinant human MEG2 expressed in Escherichia coli using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.35, ALogP 2.29, HBA 5, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): COc1ccc(-c2cccc(Nc3cc(=O)n(O)c(=O)n3C)c2)c(OC)c1
InChIKey: MZRNYYBXGJIEKS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of HIV1 reverse transcriptase using poly(rA)-oligo(dT)16 and [3H]-TTP incubated for 20 mins by liquid scintillation spectrometry
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.38, ALogP 2.21, HBA 8, HBD 2, PSA 94.72, QED 0.67
Compound (SMILES): CC(C)CN1CCC(NC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)CC1
InChIKey: SFRSQEVTJXTTHI-XUTJKUGGSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-JH1/JH2 domain (532 to 1132 residues) (unknown origin) pre-incubated before NH2-KGGEEEEYFELVKK-CO2 substrate addition and measured after 90 mins by MS analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 475.64, ALogP 4.34, HBA 6, HBD 2, PSA 102.63, QED 0.53
Compound (SMILES): CC(C)(C)Oc1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: MAYGEFZADXBJTC-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM CHES, pH 9 (with NaOH), filtered (MW=207.29)20.7 g in 200 ml in dH2O10% Pluronic F-127 (store at 4° C.)1 g in 10 ml in dH2O10 % BSA (store at 4° C.)−2.5 g in 25 ml dH2O1 M MgCl2.6H2O (MW=203)5.1 g in 25 ml dH2O5 M Urea (MW=60.06)60 g in 200 ml dH2O5 M NaCl (MW=58.44)14.6 g in 50 ml dH2O8.5 M Cadaverine Dihydrochloride (MW=175.10): Sigma, Cat No: C85611.49 g in 1 ml dH2O10 mM Na3VO4, pH 10 (with HCl), boil to activate (MW=183.91): Sigma, Cat No: S65080.1839 g in 10 ml dH2O20 mM Amplex Red (MW=257.25): Invitrogen, Cat No: A12222.5 mg in 1 ml DMSO (aliquot into 40 μl and store at −20° C.)1000 U/ml HRP in dH2O (store at 4° C.): Sigma, Cat No: P2088H2O2 (store at 4° C.): Sigma, Cat No: H1009DMSOLOX Assay Buffer: Volume (μl) Reagent 1 × plate Final Concn 500 mM CHES, pH 9 5000 100 mM 10% Pluronic F-127 125 0.05% 10% BSA 1250 0.5% 1M MgCl2 25  1 mM 5M Urea 5000 1M 5M NaCl 500 100 mM dH2O 13100 — Total Volume 25 000 —Inhibitors (Test Compounds):10 mM stock diluted to 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0.003, 0.001, and 0.0003 mM in drug plate, resulting in a concentration of 100, 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01, and 0.003 uM in the assay.LOX enzyme:LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (˜4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls: 0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix: Volume Reagent 1 × plate 2 × plate Final Concn Assay Buffer 2 ml 3 ml — 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM 20 mM Amplex Red 10 μl 15 μl 100 μM 1000 U/ml HRP 10 μl 15 μl 5 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader: Excitation wavelength: 545 nm Emission wavelength: 585 nm HRP Counter Assay Protocol1. Dilute 5 μl H2O2 in 640 μl dH2O. Add 1 μl diluted H2O2 to 10 ml Assay Buffer. Vortex2. Add 40 μl H2O2+Assay Buffer into every well on the counter assay plate EXCEPT no H2O2 control wells (add 40 μl Assay Buffer only)3. Add 0.5 μl test compound serial dilutions, in duplicate4. Add 0.5 μl serial dilutions of positive control, Na3VO4, down column 11 (no duplication)5. Add following controls: 0.5 μl DMSO (100% activity control) 1 μl diluted H2O2 (blow out control)6. Incubate for 20 min at room temp on a plate shaker.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 403.55, ALogP 2.62, HBA 7, HBD 1, PSA 103.53, QED 0.82
Compound (SMILES): CC(Sc1ccccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: JEBSDCMUPMBUER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells assessed as inhibitory constant incubated for 1 hr by radioligand binding assay
Measurement: Ki = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 364.91, ALogP 2.71, HBA 7, HBD 1, PSA 71.17, QED 0.84
Compound (SMILES): Cc1ccc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3cnc(CN)s3)c2)cc1
InChIKey: UNBAKKOHLRSDAN-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 1 hr followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 422.55, ALogP 2.81, HBA 7, HBD 1, PSA 107.19, QED 0.68
Compound (SMILES): O=C(CNc1nonc1/C(=N/O)N[C@H]1Cc2ccc(F)cc21)NCCO
InChIKey: OLPQNOYGDGMZSU-NSHDSACASA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human whole blood stimulated with IFNgamma/LPS assessed as unbound potency using L-tryptophan/kynurenine as substrate incubated for 15 mins followed by IFNgamma/LPS stimulation and incubated for 18 hrs by LC/MS-MS analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 364.34, ALogP -0.25, HBA 8, HBD 5, PSA 144.9, QED 0.2
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[3H]C([3H])([3H])N(C)[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1
InChIKey: YLADWDQDWRZBRE-TVHZOBGGSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Binding affinity to mouse H4R expressed in HEK293T-SF-His6-CRE-Luc cells assessed as equilibrium dissociation constant by saturation binding study
Measurement: Kd = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 277.42, ALogP 2.07, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: XKIVNUFBPASSIA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-imipramine from human serotonin transporter expressed in HEK293 cells membranes incubated for 30 mins by microbeta scintillation counting analysis
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 504.58, ALogP 5.43, HBA 3, HBD 2, PSA 72.2, QED 0.26
Compound (SMILES): CCc1cccc(N2CCN(CC(F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
InChIKey: OTSVAHKQZLNXPN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3 receptor expressed in CHO cells assessed as stimulation of quinpirole-induced mitogenesis
Measurement: EC50 > 6800 nM (pChEMBL 5.166999816894531)
Descriptors: MW 456.99, ALogP 4.66, HBA 3, HBD 2, PSA 51.37, QED 0.52
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](Cc1ccc(O)cc1)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)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: JSEYFKFVYIGIAP-YLGXHLKYSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 21.01 nM (pChEMBL 7.679999828338623)
Descriptors: MW 3855.36
Compound (SMILES): NS(=O)(=O)c1ccc(OP(=O)(SCc2ccccc2)c2ccccc2)cc1
InChIKey: XMTKUTDIBADOTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant carbonic anhydrase 5B preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 419.46, ALogP 4.16, HBA 5, HBD 1, PSA 86.46, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN([C@H]2CCc4ccccc42)C3)n(C)c1=O
InChIKey: RPKMNDYYVDIVKP-AWEZNQCLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane by liquid scintillation counting method relative to control
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.41, ALogP 0.94, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): COc1ccc(F)cc1C1(F)CC1CN.Cl
InChIKey: PFJONEIHWDSITR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 213.23, ALogP 1.98, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): Cc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ccn1
InChIKey: SINJOIVMLYFADD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human His-tagged CDK9/CyclinT1 expressed in baculovirus expression system using biotin-labelled Ttds-YISPLKSPYKISEG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 25 mins presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 509.54, ALogP 4.67, HBA 6, HBD 2, PSA 90.04, QED 0.39
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@H](c3cccc(Cl)c3)OC1=O)c1nc-2c[nH]1
InChIKey: ZRELHZVMHRERCT-KXHVVKIWSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of activated human coagulation factor 12
Measurement: Ki > 3050 nM (pChEMBL 5.515999794006348)
Descriptors: MW 550.02, ALogP 6.21, HBA 6, HBD 3, PSA 125.65, QED 0.33
Compound (SMILES): Cc1n[nH]c(-c2cc(S(=O)(=O)NC3CCCc4ccccc43)c(C)s2)c1C
InChIKey: JVSKXVULCIYOPZ-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R155
Assay: Inhibition of mouse pendrin expressed in FRT cells co-expressing YFP-HIF assessed as reduction in pendrin-mediated kinetics of CI7HCO3(-) exchange by pH-sensitive fluorescent probe BCECF-AM based fluorescence assay relative to control
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 401.56, ALogP 4.42, HBA 4, HBD 2, PSA 74.85, QED 0.68
Compound (SMILES): CCc1cccc(Nc2ncc3c(n2)CCCC3)c1
InChIKey: BEUXLHXNNKSHIB-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human recombinant N-terminal GST-tagged CDK6 (M1-A326 residues) and His6 tagged Cyclin D3 (M1-L292 residues) expressed in sf9 cells using histone H1 (GGGPATPKKAKKL) as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 253.35, ALogP 3.66, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(SCCc2ccccc2)cc1Br
InChIKey: XWTWKKFMRZDTAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 459.39, ALogP 2.15, HBA 5, HBD 3, PSA 109.49, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: AXUJJCQTNWSUOF-ASDGIDEWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Full agonist activity at mouse MC5R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 706.29, ALogP -0.18, HBA 7, HBD 11, PSA 283.29, QED 0.05
Compound (SMILES): COc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1
InChIKey: IFCRCMQRVAROBG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.43, ALogP 1.96, HBA 7, HBD 1, PSA 85.17, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RUTZVXGWFOGYIK-AKJWTYPSSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 923.17, ALogP 3.1, HBA 11, HBD 7, PSA 221.78, QED 0.07
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NC1CC1
InChIKey: ZZAWMNWRQROJSY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at N-terminal Flag epitope tagged CB1 (unknown origin) expressed in HTLA cells assessed as increase of beta-arrestin recruitment by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.35, ALogP 3.01, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): COC(=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: MDWMQNUVZXFTRT-ORZGUCGRSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated Protein C using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 51490 nM (pChEMBL 4.289999961853027)
Descriptors: MW 725.85, ALogP 1.57, HBA 9, HBD 7, PSA 211.08, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc1
InChIKey: NUJALWVOCRMDBE-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 359.41, ALogP 1.33, HBA 4, HBD 2, PSA 109.57, QED 0.86
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIKey: OLUMCBYQNVOFLW-NRFANRHFSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human C-terminal His-fusion tagged HDAC5 (657 to 1123 residues) expressed in baculovirus infected insect cells using fluorogenic HDAC class2a as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 2144 nM (pChEMBL 5.670000076293945)
Descriptors: MW 561.61, ALogP 4.35, HBA 10, HBD 5, PSA 162.74, QED 0.13
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(CN6CCCC6)cc(C(F)(F)F)c5)CC4)cn3)nccc12
InChIKey: LAGKZFNQXIBSDJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) by Alphascreen assay
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 551.62, ALogP 4.54, HBA 7, HBD 1, PSA 82.94, QED 0.36
Compound (SMILES): N=C(N)N(CCCCN1CCN(CCCCCCCOc2ccccc2)CC1)Cc1ccc(Cl)cc1
InChIKey: SNDDKBQSRRYOPO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-Nalpha-Methylhistamine from rat histamine H3 receptor expressed in HEK293T cell membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 514.16, ALogP 5.46, HBA 4, HBD 2, PSA 68.82, QED 0.18
Compound (SMILES): CC1(Cc2nnc(C(c3nc4ccc(-c5ccc(C(=O)N6CCOCC6)cc5)cc4s3)S(C)(=O)=O)o2)NC(=O)NC1=O
InChIKey: PSAXVSMUHPDPLQ-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of recombinant human HL expressed in COS7 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 610.67, ALogP 2.09, HBA 11, HBD 2, PSA 173.69, QED 0.3
Compound (SMILES): CN(C)C(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1C(N)=O
InChIKey: YWUIKGIJIWMCCI-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2/JAK2 in IL23-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 394.41, ALogP 2.9, HBA 6, HBD 3, PSA 113.24, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: ZCICFBOTBSKMJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 567.72, ALogP 4.28, HBA 10, HBD 3, PSA 128.79, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(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)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: WYDXKHQWOGJCGC-SVIYQQATSA-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 = 0.767 nM (pChEMBL 9.119999885559082)
Descriptors: MW 3648.13
Compound (SMILES): S=C1Sc2cccc(Cl)c2C2=NCCCN12
InChIKey: XOTIQYGBONSIAZ-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC5 expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 268.79, ALogP 3.18, HBA 3, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCCn2ccnc2)C3)n(C)c1=O
InChIKey: OGVPGWMXQKIVIK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane by liquid scintillation counting method relative to control
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP -0.46, HBA 9, HBD 0, PSA 82.88, QED 0.64
Compound (SMILES): CNC(=O)c1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: DVAFBEJPVBOYJN-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta in BALB/c mouse B cells assessed as reduction in Anti-IgM induced AKT Ser473 phosphorylation pre-incubated for 45 mins before Anti-IgM stimulation
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 441.47, ALogP 3.82, HBA 7, HBD 3, PSA 129.61, QED 0.43
Compound (SMILES): O=c1nc(-c2ccccn2)sc2ccccc12
InChIKey: GBAKVEWPYUIGHN-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of [3H]-BTZO-1 binding to recombinant human C-terminal His-tagged MIF expressed in Escherichia coli BL21 (DE3) measured after 3 hrs by SPA
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 240.29, ALogP 2.72, HBA 4, HBD 0, PSA 42.85, QED 0.66
Compound (SMILES): Cn1cncc1-c1c[nH]c2ccc(F)c(F)c12
InChIKey: TXEGQJZDEZKANQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] raclopride from human recombinant D2L receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 233.22, ALogP 2.85, HBA 2, HBD 1, PSA 33.61, QED 0.69
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)C4CC4)c3)ccc12)C1CC1
InChIKey: HJDMEPOCEJXNJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged STK16 kinase domain (13 to 305 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 396.47, ALogP 3.48, HBA 4, HBD 3, PSA 103.95, QED 0.59
Compound (SMILES): Cl.NOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: JCKSWNFJWVXHBU-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO expressed in human T-REx cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 235.23, ALogP 2.94, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): N#Cc1ccc(-c2csc(N3N=C(c4ccc(N5CCOCC5)cc4)CC3c3ccc(Cl)cc3)n2)cc1
InChIKey: MFRSLBCAYUHKEI-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant human N-terminal GST-tagged INSR (1011 to end residues) expressed in baculovirus infected Sf9 insect cells using Axltide as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 526.07, ALogP 6.53, HBA 7, HBD 0, PSA 64.75, QED 0.3
Compound (SMILES): CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO
InChIKey: UHDOJINBFLDQJM-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK293 cells assessed as reduction in MDP-induced IL8 production measured after 22 hrs by HTRF fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.57, ALogP 3.93, HBA 9, HBD 2, PSA 114.3, QED 0.45
Compound (SMILES): CN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: XTNNORMRVRBNIN-JXAWBTAJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 330.37, ALogP 1.13, HBA 5, HBD 2, PSA 104.86, QED 0.82
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCCCCCC(=O)NO
InChIKey: BBFKONWWIAFKEJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using biotinylated histone H3 KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 470.6, ALogP 3.7, HBA 7, HBD 3, PSA 107.55, QED 0.26
Compound (SMILES): C[C@@H]1C(=O)N/C(=C\c2ccccc2)c2nc3c(O)cccc3c(=O)n21
InChIKey: JKOZPSNPSQBQCF-UXEDPAHQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.35, ALogP 2.29, HBA 5, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): CC(C)CN1CCC(NC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)CC1
InChIKey: SFRSQEVTJXTTHI-XUTJKUGGSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Enzymatic Inhibition Assay: 11-point dosing series were made for each compound by serially diluting 1:3 or 1:4 in DMSO, with point 12 being a DMSO control. From the serial dilution plates, sample was transferred to a 384 wells assay plate (#781280, Greiner, Monroe, N.C.) using Labcyte Echo (Sunnyvale, Calif.), or Biosero ATS (San Diego, Calif.). The compounds were tested in duplicate. Column 12 was used for positive controls, and column 24 contained negative controls with no enzyme added. A compound from our internal collection, with inhibitory activity for JAK isoforms, was used as a reference compound. The final concentration of DMSO was ≤0.25% in a 20 μL reaction. Assay conditions for each of the proteins are summarized in Table 3. The enzyme reaction was initiated by the addition of 10 μL of 2× enzyme and ATP mixture to 10 μL of 2× substrate solution prepared in reaction buffer (50 mM MOPS pH 7.5, 10 mM MgCl2, 1 mM EDTA, 2 mM DTT, 0.002% Tween-20). The Tyk2 enzyme was pre-incubated with 2 mM ATP for 30 min prior to the reaction initiation. Immediately after the addition of the enzyme to the reaction mixture, the plate was centrifuged at 1000 rpm for 1 minute and incubated at 25° C. for 45 minutes for JAK 3 and 90 minutes for JAK1, JAK2 and Tyk2. The reaction was quenched by the addition of 20 μL of 0.5% TFA containing 0.15 μM of internal standard peptide using Multidrop Combi reagent dispenser (Thermo Scientific, Waltham, Mass.). Several wells in column 24 were typically used for the product standard curve. After the quench, the assay plate was centrifuged at 3000 rpm for 3 minutes and sealed with pierceable aluminum foil (Cat #06644-001, Agilent) using a PlateLoc (Agilent Technologies, Santa Clara, Calif.). The plates then were transferred on to the RapidFire for the MS analysis. Compound inhibition was assessed by a decrease of the phosphorylated product levels in sample wells compared to the non-inhibited enzyme reaction. The assay conditions for the above assays are shown in Table 3 and the results of Ex. 1-209 as tested in these assays are shown in Table 4.TABLE 3Assay conditions for JAK family enzyme assays* [p], [ATP], [Substrate], [IS],Enzyme nM μM μM nMJAK1-JH1JH2 8.0 12.5 200 100JAK2-JH1JH2 7.0 or 3.6 30 40 100JAK3-JH1JH2 2.0 150 40 100Tyk2-JH1JH2   25 or 14.7 50 200 100*Reaction buffer: 50 mM MOPS, pH 7.5 10 mM MgCl2, 1 mM EDTA, 2 mM DTT, 0.002% Tween-20; IS stands for internal standard peptide; p stands for phospho-peptide (product); Substrate stands for peptide.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 475.64, ALogP 4.34, HBA 6, HBD 2, PSA 102.63, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3cnc(CN)s3)c2)cc1
InChIKey: UNBAKKOHLRSDAN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate measured after 1 hr by MAO-glo assay
Measurement: IC50 = 88300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 422.55, ALogP 2.81, HBA 7, HBD 1, PSA 107.19, QED 0.68
Compound (SMILES): O=C(CNc1nonc1/C(=N/O)N[C@H]1Cc2ccc(F)cc21)NCCO
InChIKey: OLPQNOYGDGMZSU-NSHDSACASA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human SW480 cells incubated for 48 hrs using L-tryptophan as substrate by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.34, ALogP -0.25, HBA 8, HBD 5, PSA 144.9, QED 0.2
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[3H]C([3H])([3H])N(C)[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1
InChIKey: YLADWDQDWRZBRE-TVHZOBGGSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Binding affinity to rat H4R expressed in HEK293T-SF-His6-CRE-Luc cells assessed as equilibrium dissociation constant by saturation binding study
Measurement: Kd = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 277.42, ALogP 2.07, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: XKIVNUFBPASSIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 504.58, ALogP 5.43, HBA 3, HBD 2, PSA 72.2, QED 0.26
Compound (SMILES): CCc1cccc(N2CCN(CC(F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
InChIKey: OTSVAHKQZLNXPN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells assessed as inhibition of quinpirole-induced mitogenesis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 456.99, ALogP 4.66, HBA 3, HBD 2, PSA 51.37, QED 0.52
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](Cc1ccc(O)cc1)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)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: JSEYFKFVYIGIAP-YLGXHLKYSA-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 = 6.843 nM (pChEMBL 8.15999984741211)
Descriptors: MW 3855.36
Compound (SMILES): NS(=O)(=O)c1ccc(OP(=O)(SCc2ccccc2)c2ccccc2)cc1
InChIKey: XMTKUTDIBADOTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 419.46, ALogP 4.16, HBA 5, HBD 1, PSA 86.46, QED 0.58
Compound (SMILES): COc1ccc(F)cc1C1(F)CC1CN.Cl
InChIKey: PFJONEIHWDSITR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 213.23, ALogP 1.98, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): Cc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ccn1
InChIKey: SINJOIVMLYFADD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed in sf21 cells using biotin labelled Ahx-GGEEEEYFELVKKKK peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 45 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 509.54, ALogP 4.67, HBA 6, HBD 2, PSA 90.04, QED 0.39
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@H](c3cccc(Cl)c3)OC1=O)c1nc-2c[nH]1
InChIKey: ZRELHZVMHRERCT-KXHVVKIWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 550.02, ALogP 6.21, HBA 6, HBD 3, PSA 125.65, QED 0.33
Compound (SMILES): Cc1n[nH]c(-c2cc(S(=O)(=O)NC3CCCc4ccccc43)c(C)s2)c1C
InChIKey: JVSKXVULCIYOPZ-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R155
Assay: Inhibition of mouse Pendrin stably expressed in FRT cells with YFP assessed as inhibition of pendrin mediated Cl-/SCN- exchange by fluorescence assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 401.56, ALogP 4.42, HBA 4, HBD 2, PSA 74.85, QED 0.68
Compound (SMILES): CCc1cccc(Nc2ncc3c(n2)CCCC3)c1
InChIKey: BEUXLHXNNKSHIB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant full length N-terminal GST His6 fused CDK9 (M1 to F372 residues/ N-terminal His6 tagged Cyclin T1 (M1 to K726 residues) expressed in sf9 cells using RBER-IRStide as substrate incubated for 90 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 253.35, ALogP 3.66, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(SCCc2ccccc2)cc1Br
InChIKey: XWTWKKFMRZDTAA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 459.39, ALogP 2.15, HBA 5, HBD 3, PSA 109.49, QED 0.52
Compound (SMILES): COc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1
InChIKey: IFCRCMQRVAROBG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 386.43, ALogP 1.96, HBA 7, HBD 1, PSA 85.17, QED 0.67
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NC1CC1
InChIKey: ZZAWMNWRQROJSY-UHFFFAOYSA-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 258.35, ALogP 3.01, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): COC(=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: MDWMQNUVZXFTRT-ORZGUCGRSA-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 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 725.85, ALogP 1.57, HBA 9, HBD 7, PSA 211.08, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc1
InChIKey: NUJALWVOCRMDBE-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 359.41, ALogP 1.33, HBA 4, HBD 2, PSA 109.57, QED 0.86
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIKey: OLUMCBYQNVOFLW-NRFANRHFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1125 residues) expressed in baculovirus infected insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 561.61, ALogP 4.35, HBA 10, HBD 5, PSA 162.74, QED 0.13
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(CN6CCCC6)cc(C(F)(F)F)c5)CC4)cn3)nccc12
InChIKey: LAGKZFNQXIBSDJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of KDM3A (unknown origin) by Alphascreen assay
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 551.62, ALogP 4.54, HBA 7, HBD 1, PSA 82.94, QED 0.36
Compound (SMILES): CC1(Cc2nnc(C(c3nc4ccc(-c5ccc(C(=O)N6CCOCC6)cc5)cc4s3)S(C)(=O)=O)o2)NC(=O)NC1=O
InChIKey: PSAXVSMUHPDPLQ-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of recombinant human HL expressed in COS7 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 610.67, ALogP 2.09, HBA 11, HBD 2, PSA 173.69, QED 0.3
Compound (SMILES): CN(C)C(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1C(N)=O
InChIKey: YWUIKGIJIWMCCI-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2/JAK1 in IFNalpha-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 394.41, ALogP 2.9, HBA 6, HBD 3, PSA 113.24, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: ZCICFBOTBSKMJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon19 deletion mutant (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 567.72, ALogP 4.28, HBA 10, HBD 3, PSA 128.79, QED 0.26
Compound (SMILES): S=C1Sc2cccc(Cl)c2C2=NCCCN12
InChIKey: XOTIQYGBONSIAZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 268.79, ALogP 3.18, HBA 3, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): CNC(=O)c1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: DVAFBEJPVBOYJN-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) at 3 uM using midazolam substrate by LC-MS method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.47, ALogP 3.82, HBA 7, HBD 3, PSA 129.61, QED 0.43
Compound (SMILES): O=c1nc(-c2ccccn2)sc2ccccc12
InChIKey: GBAKVEWPYUIGHN-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30904
Assay: Inhibition of recombinant rat MIF expressed in Escherichia coli BL21 (DE3) assessed as reduction in tautomerase activity using L-dopachrome carboxy-methyl ester as substrate by spectrophotometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.29, ALogP 2.72, HBA 4, HBD 0, PSA 42.85, QED 0.66
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)C4CC4)c3)ccc12)C1CC1
InChIKey: HJDMEPOCEJXNJU-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of tracer K5 binding to N-terminal nano luciferase-fused AAK1 (unknown origin) expressed in HEK293 cells incubated for 2 hrs followed by NanoBRET NanoGlo Substrate addition and measured within 10 mins by NanoBRET assay
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 396.47, ALogP 3.48, HBA 4, HBD 3, PSA 103.95, QED 0.59
Compound (SMILES): N#Cc1ccc(-c2csc(N3N=C(c4ccc(N5CCOCC5)cc4)CC3c3ccc(Cl)cc3)n2)cc1
InChIKey: MFRSLBCAYUHKEI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal GST-tagged KDR (789 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 10770 nM (pChEMBL 4.96999979019165)
Descriptors: MW 526.07, ALogP 6.53, HBA 7, HBD 0, PSA 64.75, QED 0.3
Compound (SMILES): CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO
InChIKey: UHDOJINBFLDQJM-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD2 in human monocytes assessed as reduction in MDP-induced TNFalpha production preincubated for 30 mins followed by MDP-stimulation and measured after 6 hrs by immunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 458.57, ALogP 3.93, HBA 9, HBD 2, PSA 114.3, QED 0.45
Compound (SMILES): CN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: XTNNORMRVRBNIN-JXAWBTAJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 330.37, ALogP 1.13, HBA 5, HBD 2, PSA 104.86, QED 0.82
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCCCCCC(=O)NO
InChIKey: BBFKONWWIAFKEJ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using biotinylated histone H3 KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.6, ALogP 3.7, HBA 7, HBD 3, PSA 107.55, QED 0.26
Compound (SMILES): C[C@@H]1C(=O)N/C(=C\c2ccccc2)c2nc3c(O)cccc3c(=O)n21
InChIKey: JKOZPSNPSQBQCF-UXEDPAHQSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.35, ALogP 2.29, HBA 5, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): Cc1ccc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3cnc(CN)s3)c2)cc1
InChIKey: UNBAKKOHLRSDAN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate measured after 1 hr by MAO-glo assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 422.55, ALogP 2.81, HBA 7, HBD 1, PSA 107.19, QED 0.68
Compound (SMILES): O=C(CNc1nonc1/C(=N/O)N[C@H]1Cc2ccc(F)cc21)NCCO
InChIKey: OLPQNOYGDGMZSU-NSHDSACASA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.34, ALogP -0.25, HBA 8, HBD 5, PSA 144.9, QED 0.2
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[3H]C([3H])([3H])N(C)[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1
InChIKey: YLADWDQDWRZBRE-TVHZOBGGSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to human H4R expressed in HEK293T-SF-His6-CRE-Luc cells assessed as kinetically derived dissociation constant by saturation binding study
Measurement: Kd = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 277.42, ALogP 2.07, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): CCc1cccc(N2CCN(CC(F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
InChIKey: OTSVAHKQZLNXPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor (unknown origin)
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 456.99, ALogP 4.66, HBA 3, HBD 2, PSA 51.37, QED 0.52