lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]ccc2nc(-c3ccccc3)cn12
InChIKey: TZYYQMDXTHSYMO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to full length biotinylated 6His/Avi-tagged/Tev-fused human MEK1 expressed in Escherichia coli in absence of AMP-PNP by SPR assay
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 211.22, ALogP 1.69, HBA 3, HBD 1, PSA 50.16, QED 0.67
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cccnn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: MCQKPQHLCYEXPZ-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 349.75, ALogP 1.56, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): Cn1ncc2ccc(-c3ccc4c(-c5nc(N[C@H]6CCCNC6)ncc5C(F)(F)F)c[nH]c4c3)cc21
InChIKey: JHMADRGGYHZRPX-SFHVURJKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 491.52, ALogP 5.36, HBA 6, HBD 3, PSA 83.45, QED 0.32
Compound (SMILES): Cc1cc(-c2ccc3[nH]nc(C(=O)Nc4ccc(OC5CCN(C)CC5)cc4)c3c2)sn1
InChIKey: IYVIYYUPMDMHRV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.56, ALogP 4.72, HBA 6, HBD 2, PSA 83.14, QED 0.46
Compound (SMILES): CC(C)N(CCSC(c1ccc(F)cc1)c1ccc(F)cc1)C1CCN(C(=O)c2ccccc2F)CC1
InChIKey: KXBNLBOZXUOIKE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 526.67, ALogP 6.94, HBA 3, HBD 0, PSA 23.55, QED 0.3
Compound (SMILES): CON(C)C(=O)Oc1ccc(-c2cc(=O)c3c(O)cc(OC(=O)N(C)OC)cc3o2)cc1
InChIKey: MAYVYUJUNJKXFY-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 444.4, ALogP 3.15, HBA 9, HBD 1, PSA 127.98, QED 0.59
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1
InChIKey: MYLYCZDLVLCRLU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1beta (unknown origin)
Measurement: IC50 = 119.7 nM (pChEMBL 6.920000076293945)
Descriptors: MW 585.73, ALogP 4.42, HBA 9, HBD 4, PSA 130.16, QED 0.18
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(C(=O)NCCNC(=O)CCc4cn(CCCCC5CCN(CC(=O)N6c7ccccc7NC(=O)c7ccccc76)CC5)cn4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OTWPYWJMLIDHOJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K9 cell membranes measured after 3 hrs by radioligand competition binding assay
Measurement: Ki = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 984.17, ALogP 6.15, HBA 11, HBD 3, PSA 188.19, QED 0.05
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCCCCCCC(=O)NO)cc3C2)c(O)cc1O
InChIKey: HBNSYDADLFRPNT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG-His-tagged HDAC1 (1 to 482 residues) expressed in Sf21 cells using RHK-K(Ac)-AMC as substrate incubated for 60 mins by fluorimetry analysis
Measurement: IC50 = 1878 nM (pChEMBL 5.730000019073486)
Descriptors: MW 511.62, ALogP 4.94, HBA 6, HBD 5, PSA 139.2, QED 0.16
Compound (SMILES): COc1cccc2cc[n+](-c3ccccc3)cc12.[Br-]
InChIKey: XKZUICNZQZUENE-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 = 80300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 236.29, ALogP 3.13, HBA 1, HBD 0, PSA 13.11, QED 0.62
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CCC(C)(CC(=O)NCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: SRUORENXKCKPFF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 656.27, ALogP 8.62, HBA 6, HBD 2, PSA 81.71, QED 0.13
Compound (SMILES): CCc1cc2c([C@@H]3C[C@H]3CN)c(OC)ccc2o1.Cl
InChIKey: NLGAYZOAGDGYEH-QLSWKGBWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 245.32, ALogP 3.07, HBA 3, HBD 1, PSA 48.39, QED 0.9
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccccc4OC)cc23)c1F
InChIKey: UUBVBHAUPOOCKS-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 486.5, ALogP 4.29, HBA 6, HBD 2, PSA 114.04, QED 0.36
Compound (SMILES): COc1ccc2c(CC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)cc(=O)oc2c1
InChIKey: ASQKNPGXHLGLML-URLMMPGGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1BH10 reverse transcriptase expressed in Escherichia coli assessed as polymerization by real time FRET assay
Measurement: IC50 = 410.6 nM (pChEMBL 6.389999866485596)
Descriptors: MW 607.73, ALogP 3.36, HBA 8, HBD 3, PSA 152.17, QED 0.15
Compound (SMILES): CCCC[C@@](C)(Nc1nc(N)nc2cc(F)cnc12)C(=O)O
InChIKey: FLUQUUMSIVSTAF-CQSZACIVSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human cryopreserved PBMC assessed as induction of IFNalpha production measured after 24 hrs
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 307.33, ALogP 2.19, HBA 6, HBD 3, PSA 114.02, QED 0.75
Compound (SMILES): COc1ccccc1CNC(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1
InChIKey: JSYLOJILKXIRSL-SPAJWBDZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL cells assessed as reduction in LTB4, 5-H(P)ETE, 12-HETE and 15-HETE products formation using arachidonic acid as substrate preincubated for 10 mins followed by addition of substrate and measured after 10 mins by RP-HPLC method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 559.79, ALogP 8.6, HBA 4, HBD 2, PSA 67.79, QED 0.19
Compound (SMILES): CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nc(-c5ccncc5)no4)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: AIFRAZQXNNPZBV-HSZRJFAPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 535.56, ALogP 4.88, HBA 11, HBD 3, PSA 148.18, QED 0.23
Compound (SMILES): O=S(=O)(N1CCC(Nc2cnnc3ccc(C(c4ccc(Cl)cc4)c4nccs4)cc23)CC1)C(F)(F)F
InChIKey: QHTIIIGCFXVRNT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in HEK293 cells assessed as forskolin-stimulated cAMP accumulation measured after 30 mins by HTRF assay
Measurement: EC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 568.05, ALogP 5.65, HBA 7, HBD 1, PSA 88.08, QED 0.32
Compound (SMILES): Nc1ccc(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)cc1
InChIKey: XWPNWIGEIJKOEC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin) expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 309.3, ALogP 3.4, HBA 5, HBD 3, PSA 75.86, QED 0.75
Compound (SMILES): CC(C)/C(=C1\NC(=O)OC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: DZLQQWDVOFNXMT-VHEBQXMUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells assessed as suppression of sulprostone-induced inhibition of forskolin induced cAMP production measured after 30 mins by HTR-FRET assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 392.39, ALogP 3.97, HBA 4, HBD 2, PSA 88.26, QED 0.4
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ncc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)F
InChIKey: HHXTYKXNOKWJQP-FATZIPQQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 18 to 22 hrs by immuno-fluorescence assay
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 494.51, ALogP 4.45, HBA 5, HBD 2, PSA 60.08, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: ZSYKTLDQSMAEFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 488.42, ALogP 1.59, HBA 5, HBD 4, PSA 147.46, QED 0.27
Compound (SMILES): CC(C)c1cc(C(=O)c2c(Cl)cc(NCc3noc(=O)[nH]3)cc2Cl)nn(C)c1=O
InChIKey: PBCWKZGRIOGQJK-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay for Thyroid Hormone Receptor Agonist Screening: LanthaScreen TR-FRET Thyroid Receptor alpha Coactivator Assay kit (ThermoFisher) and LanthaScreen TR-FRET Thyroid Receptor beta Coactivator Assay kit (ThermoFisher) were used for agonist compound screening. Compounds in DMSO were diluted using ECHO Liquid Handler (Labcyte Inc.) into 384 plates in 10-point 3-fold series in duplicate (5 micro M final top concentration). Buffer C (ThermoFisher) was added to each well before the 4× mixture of fluorescein-SCR2-2 coactivator (200 nM final concentration), Terbium-labeled anti-GST antibody (2 nM final concentration), and TR alpha-LBD (0.4 nM final concentration) or TR beta-LBD (1.0 nM final concentration) was added. After 2 hour incubation at room temperature in dark, the TR-FRET signal was measured on an EnVision plate reader (PerkinElmer) with excitation at 340 nm and dual emission readout at 495 and 520 nm with the delay time of 100 micro second and the integration time of 200 micro second. The ratio of emission signal at 520 and at 495 was used to calculate EC50 using GraphPad Prism (GraphPad Software). In every batch of compound screening, T3 (L-3,3′,5-Triiodothyronine sodium salt, >95%) (Calbiochem) was used as reference compound. The EC50 of T3 measured were within 3-fold of the reference value provided by the assay kit manufacturer (ThermoFisher Scientific). The Z′ factors measured in every batch of screening using T3 as high percent effect (HPE) control and 0.5% DMSO as zero percent effect (ZPE) control were in the range of 0.5 to 0.8. Compounds' THR-beta selectivity values are derived from T3-selectivity normalized data.
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 438.27, ALogP 2.73, HBA 8, HBD 2, PSA 122.88, QED 0.57
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Cc1c(-c2ccc(OC)cc2)nn2c(C)cc(C)nc12
InChIKey: NCZNMTMZFUJSRV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from wild type TSPO (unknown origin) expressed in human HEK293T cells assessed as inhibitory constant incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 428.54, ALogP 4.61, HBA 5, HBD 0, PSA 59.73, QED 0.43
Compound (SMILES): C#CCN1CCCC(OC(=O)N(C)CC)C1
InChIKey: VOYPIHUBPQHSHA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.3, ALogP 1.17, HBA 3, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): Cc1ccnc2nn(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)c(=O)n12
InChIKey: DQMKTHGILPMTIM-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.78, ALogP 1.87, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(-c3ccc(Cl)cc3)c(C3CCCCC3)nc21
InChIKey: NJHFAARZJJDXBG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 1.4 uM)
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 419.91, ALogP 4.94, HBA 5, HBD 0, PSA 56.89, QED 0.43
Compound (SMILES): Cl.Clc1cc(-c2c[nH]c3ncccc23)cc2cccnc12
InChIKey: NPBUNTQKBSLGMM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 279.73, ALogP 4.43, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): Cc1cc(C)cc(N2C=Nc3cc(Cl)c(-c4cccc(O)c4)cc3C2C(=O)N(C)C[C@H](C)N)c1
InChIKey: JEZABFIGBDYTFL-MDYZWHIJSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 477.01, ALogP 5.36, HBA 5, HBD 2, PSA 82.16, QED 0.52
Compound (SMILES): Cc1ccc(C)c(Nc2c(Cl)cnc3ccc(Br)cc23)c1
InChIKey: ORROJWQVTQOZES-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by quanti-blue based SEAP assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 361.67, ALogP 6.01, HBA 2, HBD 1, PSA 24.92, QED 0.6
Compound (SMILES): c1cc2[nH]c(-c3n[nH]c4ncc(-c5cncc(CN6CCCCC6)c5)cc34)cc2cn1
InChIKey: CDIVEHHFZIBIDN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 409.5, ALogP 4.55, HBA 5, HBD 2, PSA 86.38, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)/C=C/C(=O)N2CCc3ccc(Nc4ncc(C)c(-c5cnn(C(C)C)c5)n4)cc3C2)cc1
InChIKey: WQBKMBBBWFAMFH-VAWYXSNFSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 520.64, ALogP 5.61, HBA 7, HBD 1, PSA 93.01, QED 0.25
Compound (SMILES): N#C/N=C1/SCCN1Cc1ccc(-c2cccc(Cl)c2)o1
InChIKey: NRNRLXVQJHBCGL-OBGWFSINSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B in human PBMC assessed as reduction in LPS-induced TNFalpha release preincubated for 30 mins followed by LPS stimulation and measured after 18 hrs by TR-FRET assay
Measurement: IC50 = 89700 nM (pChEMBL 4.050000190734863)
Descriptors: MW 317.8, ALogP 3.99, HBA 4, HBD 0, PSA 52.53, QED 0.8
Compound (SMILES): N#Cc1ccc(Nc2nccc([C@H](O)c3ccc(-c4ccc(C#N)cc4)cc3C(F)(F)F)n2)cc1
InChIKey: YGDJSUJAJDJUHW-XMMPIXPASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase K103N mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 1909 nM (pChEMBL 5.71999979019165)
Descriptors: MW 471.44, ALogP 5.73, HBA 6, HBD 2, PSA 105.62, QED 0.39
Compound (SMILES): CC(C)(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(F)cc6)cncc5[nH]4)c3c2)c1
InChIKey: GGCWVVCAJRJUKG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 505.56, ALogP 6.35, HBA 5, HBD 3, PSA 112.24, QED 0.26
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1cccc(C(F)(F)F)c1)c1ccc2ccccc2c1
InChIKey: WMOUNTYQKVWKLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 15 mins by liquid scintillation counter method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 438.49, ALogP 5.78, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C)C(C)(C)C
InChIKey: OJHRHYNROJEZIH-CLSZPEQESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing Galpha(i1)-RlucII(91) assessed as induction of dissociation of Galpha(i1) from G-beta-gamma subunits incubated for 5 mins by BRET assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1162.4
Compound (SMILES): CC(C)c1ccc(NC(=O)OC2CCCN(C3Cc4ccccc4C3)C2)cc1
InChIKey: DOQSUJLBOVDRML-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7914 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.52, ALogP 4.99, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1csc2ccccc12)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)COCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)(C)S)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIKey: YYGGNPIDYSEJHB-BYEIRUMPSA-N
Target: Na(+)/H(+) exchange regulatory cofactor NHE-RF1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14745
Assay: Binding affinity to NHERF1 PDZ1 domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by fluorescence polarization based competition assay
Measurement: Kd = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 2123.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: JEUJPRDOTFWCHJ-RRRSFJALSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant N-terminal His-tagged human PTP1B (E2 to N321) expressed in Escherichia coli expression system assessed by dephosphorylation of substrate pNPP measured for 4 mins by plate reader analysis
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 2267.62
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: WGUPMRJFAZHVKS-NLRVBDNBSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residues) co-expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 477.36, ALogP 3.42, HBA 6, HBD 5, PSA 137.04, QED 0.12
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2CN(C(=O)C3CC3)Cc3cc(Cl)ccc32)CC1
InChIKey: ILAMSZWRQPUFNA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 438.96, ALogP 4.11, HBA 3, HBD 0, PSA 47.1, QED 0.71
Compound (SMILES): CC1(C)C(=O)Nc2nc(-n3nc(Cc4ccccc4F)c4ccccc43)nc(N)c21
InChIKey: QNUPYQFTEKQWOL-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02153
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 402.43, ALogP 3.36, HBA 6, HBD 2, PSA 98.72, QED 0.55
Compound (SMILES): CCOc1ccc2c(c1[C@@H]1C[C@H]1CN)CCO2.Cl
InChIKey: CZVVNGCGYYHXBE-QLSWKGBWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 233.31, ALogP 2.08, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): CCC(=O)N(CCN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(OC)cc1
InChIKey: QJJOFHXMRIILNX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphin from human mu opioid receptor expressed in CHO cell membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 398.52, ALogP 4.53, HBA 3, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): Cc1nn(-c2cc(N[C@H]3CC[C@H](O)CC3)c3c(=O)[nH]c(C(C)(C)C)cc3c2)c2c1C(=O)CC(C)(C)C2
InChIKey: NPIUOSXQRJZWKI-KESTWPANSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GDA binding to human HSP90-alpha incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.65, ALogP 5.19, HBA 6, HBD 3, PSA 100.01, QED 0.47
Compound (SMILES): O=c1c2ccc(Cl)cc2oc2ccc(OCCCCCN3CCCCCC3)cc12
InChIKey: LKXYCZQRBHVDER-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using ATCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 413.95, ALogP 6.02, HBA 4, HBD 0, PSA 42.68, QED 0.35
Compound (SMILES): O=C(NC(COCc1cn(CCCc2cn(C[C@H]3NC[C@@H](O)[C@H]3O)nn2)nn1)(COCc1cn(CCCc2cn(C[C@H]3NC[C@@H](O)[C@H]3O)nn2)nn1)COCc1cn(CCCc2cn(C[C@H]3NC[C@@H](O)[C@H]3O)nn2)nn1)c1cc(C(=O)NC(COCc2cn(CCCc3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)nn2)(COCc2cn(CCCc3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)nn2)COCc2cn(CCCc3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)nn2)cc(C(=O)NC(COCc2cn(CCCc3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)nn2)(COCc2cn(CCCc3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)nn2)COCc2cn(CCCc3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)nn2)c1
InChIKey: PHQMWBJSWNYRKG-PDKMCVCWSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Non-competitive inhibition of human recombinant lysosomal alpha-GalA using 4-methylumbelliferyl-alpha-D-glucopyranoside as substrate preincubated for 45 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometry based Lineweaver-Burk plot analysis
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 3267.58
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccc([N+](=O)[O-])cc2)c1)c1ccccc1
InChIKey: KAFUVAXDRNZXSW-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 537.6, ALogP 6.57, HBA 6, HBD 2, PSA 110.57, QED 0.16
Compound (SMILES): CC#CC(=O)Nc1cc2cc(-c3cnn(C)c3)ccc2cn1
InChIKey: VDHIIIYZVNENLN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 290.33, ALogP 2.6, HBA 4, HBD 1, PSA 59.81, QED 0.74
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3OC(F)F)c[nH]c2c1
InChIKey: FTHWYCLTONRIMR-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.39, ALogP 3.26, HBA 6, HBD 3, PSA 98.65, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(NC(=O)NCCCCCCCCCCC(=O)O)cc2-c2ccccc2)cc1
InChIKey: OSMZASATHHLTQT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's reagent based enzyme immunoassay
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 541.67, ALogP 4.9, HBA 6, HBD 4, PSA 156.41, QED 0.2
Compound (SMILES): CN1CCc2ccc(-c3n[nH]c(=O)o3)cc21
InChIKey: JCLLEIZPONKHSZ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 217.23, ALogP 1.02, HBA 4, HBD 1, PSA 62.13, QED 0.77
Compound (SMILES): Cc1nc2ccc(Oc3ccc(O)c(C(C)(C)C)c3)cc2n1C
InChIKey: LQWRSCHPPDJXLC-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Agonist activity at recombinant full-length human ERRalpha expressed in MG63 cells assessed as transcriptional activation incubated for 18 hrs by dual-Glo luciferase assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 310.4, ALogP 4.68, HBA 4, HBD 1, PSA 47.28, QED 0.75
Compound (SMILES): CC[C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)CN1
InChIKey: SUQQDRCRQDKHCI-STQMWFEESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.43, ALogP 4.59, HBA 4, HBD 3, PSA 65.63, QED 0.61
Compound (SMILES): CN(C(=O)C1CC(F)(F)C1)[C@H]1CCN(C(=O)c2ccc(NC(C)(C)C)nc2)C1
InChIKey: LNRDXZLYXCJNEE-HNNXBMFYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of human vanin-1 in whole blood
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 394.47, ALogP 3.01, HBA 4, HBD 1, PSA 65.54, QED 0.85
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)NCC(=O)NCC(=O)O2
InChIKey: FTXPGTDKAFEPGS-XWDUBYFRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in 293T cells using Ac-KGLGK(Ac)-MCA as substrate incubated for 30 mins in presence of 0.1 mM DTT by fluorescence plate reader assay
Measurement: IC50 = 1316 nM (pChEMBL 5.880000114440918)
Descriptors: MW 472.59, ALogP -0.5, HBA 8, HBD 4, PSA 142.7, QED 0.23
Compound (SMILES): C[C@@H]1CC[C@@H](c2nc(CN(C)C)c(-c3ccccc3)o2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: JKPFXWCWKYDCSB-TZIWHRDSSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of orexin A-induced intracellular Ca2+ release by FLIPR assay
Measurement: IC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 470.58, ALogP 4.39, HBA 7, HBD 0, PSA 80.29, QED 0.42
Compound (SMILES): c1ccc(Cc2ccc(-c3coc4ccc(-c5cn[nH]c5)nc34)cc2)cc1
InChIKey: JOZUGIHTSIWTIK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometric scintillation assay
Measurement: IC50 = 1845 nM (pChEMBL 5.730000019073486)
Descriptors: MW 351.41, ALogP 5.48, HBA 3, HBD 1, PSA 54.71, QED 0.47
Compound (SMILES): Nc1n[nH]c(N2CCC(N3C[C@H](CO)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIKey: NFCCGJZRWCEETB-DLBZAZTESA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of recombinant full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.92, ALogP 1.31, HBA 7, HBD 3, PSA 103.53, QED 0.69
Compound (SMILES): N[C@@H](c1ccccc1)[C@@H](O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: LGXZEBGEBDJZBV-VXKWHMMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells cotransfected with Notch1-VP16-GAL4 fusion and Gal4 luciferase reporter plasmid incubated for 24 hrs by luciferase reporter gene assay luminescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 465.4, ALogP 4.25, HBA 4, HBD 2, PSA 83.63, QED 0.52
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: WAWCRLSQMDCJPJ-PVUNVYOASA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP-tagged wild-type rat apelin receptor expressed in CHO cell membranes by gamma counting method
Measurement: IC50 = 0.5495 nM (pChEMBL 9.260000228881836)
Descriptors: MW 2803.15
Compound (SMILES): Cc1cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc2cn1
InChIKey: XPTXJWPEBCICKX-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at human GPR6 expressed in CHO-K1 cells assessed as modulation of cAMP level incubated for 20 hrs by TR-FRET assay
Measurement: EC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 413.47, ALogP 4.48, HBA 6, HBD 1, PSA 63.17, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: NSRNFWBIWVFHLH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 517.04, ALogP 5, HBA 8, HBD 3, PSA 100, QED 0.33
Compound (SMILES): O=C(c1cncn1Cc1ccc(F)cc1)N1CCN(C2CC2)c2ccccc21
InChIKey: YOYFGBZPWLVCSH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293T cells assessed intracellular cAMP level by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.44, ALogP 3.7, HBA 4, HBD 0, PSA 41.37, QED 0.7
Compound (SMILES): Cc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1cnc2nccnc2c1
InChIKey: RMWZHPCZUMHPGY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at Ser473 residue
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 408.49, ALogP 2.74, HBA 7, HBD 2, PSA 101.92, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)CNC(=O)/C=C/c2ccc(O)c(OC)c2)cc1
InChIKey: HQHUHBMSMSWDBN-ONNFQVAWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of recombinant equine serum BuChE using butyryl thiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 19540 nM (pChEMBL 4.710000038146973)
Descriptors: MW 356.38, ALogP 2.18, HBA 5, HBD 3, PSA 96.89, QED 0.66
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(-c2ccc(NC(=O)Cc3onc(-c4ccc(OC)cc4)c3-c3ccc(OC)cc3)cc2)cc1
InChIKey: YFCGIQMBTPELFJ-GKFVBPDJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 assessed as peroxidase activity using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 792.03, ALogP 12.96, HBA 6, HBD 2, PSA 102.69, QED 0.05
Compound (SMILES): COc1ccn2c(=O)n(-c3cccc(-c4ccc(C(N)=O)c5[nH]c6cc(C(C)(C)O)ccc6c45)c3C)c(=O)cc2c1
InChIKey: HPPFVYVYCRLUIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos B cells assessed as reduction in goat anti human IgM-stimulated calcium flux preincubated for 1 hr followed by goat anti human IgM addition and measured for 180 secs by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 548.6, ALogP 4.4, HBA 7, HBD 3, PSA 131.82, QED 0.29
Compound (SMILES): COc1ccc(-c2cccc(C(=O)O)c2)n2nc(C3(C(=O)NCC(C)C)CC3)nc12
InChIKey: YPDWOULMGWLSOV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 408.46, ALogP 2.91, HBA 6, HBD 2, PSA 105.82, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)CC1.Cl
InChIKey: NLZRWWKHTCAJCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 3282 nM (pChEMBL 5.480000019073486)
Descriptors: MW 453.58, ALogP 4.19, HBA 6, HBD 1, PSA 71.11, QED 0.6
Compound (SMILES): COc1cc(Nc2nc(N)nc3c2ncn3Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc(OC)c1
InChIKey: BZGXWZHACIVINX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed in baculovirus using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate by Fluorescence analysis
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 510.56, ALogP 4.05, HBA 10, HBD 4, PSA 155.23, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc(NC(C)=O)cc2)CC1
InChIKey: CLCFXDSSPUCCKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.49, ALogP 3.24, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3cc(SCC(=O)O)c(O)c4ccccc34)cccc12
InChIKey: HDIHQELULSLYRT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 as substrate incubated for 30 mins followed by substrate addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 482.58, ALogP 4.74, HBA 6, HBD 3, PSA 106.94, QED 0.26
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)c(CO)c2)n2nc(C3(C(=O)O)CC3)nc12
InChIKey: RWRVDILQNIVFBM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.36, ALogP 1.71, HBA 7, HBD 3, PSA 134.25, QED 0.59
Compound (SMILES): C/C=C/C(=O)N1CC=C(c2c[nH]c3ncnc(-c4cc(F)cc(NC(=O)c5ccc(C6CC6)cc5)c4C)c23)CC1
InChIKey: QKILZSPSKAQAMC-ONEGZZNKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate incubated for 60 mins in presence of ATP at Km concentration
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 535.62, ALogP 6.39, HBA 4, HBD 2, PSA 90.98, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc(Cl)cc2)C(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1
InChIKey: HHCRCIWZXNRZMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 494.93, ALogP 1.25, HBA 6, HBD 2, PSA 135.33, QED 0.49
Compound (SMILES): COc1cc(Oc2ccc(C)nc2C)cc2c1nc(COc1cccc(C(=O)O)c1)n2C
InChIKey: QPMHENJVTMRJDO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4-DBD fused PPARgamma LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 433.46, ALogP 4.66, HBA 7, HBD 1, PSA 95.7, QED 0.45
Compound (SMILES): COc1ccc(-c2noc(CC(=O)NCCCCN)c2-c2ccc(OC)cc2)cc1
InChIKey: XONRBNVUBLFDEI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 assessed as peroxidase activity using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 409.49, ALogP 3.42, HBA 6, HBD 2, PSA 99.61, QED 0.5
Compound (SMILES): CCOC(=O)CNc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: ZMVUYNQVYVTCAD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 6296 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.43, ALogP 2.1, HBA 9, HBD 2, PSA 116.54, QED 0.47
Compound (SMILES): CC(=O)Nc1ccccc1OCc1ccccc1
InChIKey: IRDKMDXASZJVNI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 241.29, ALogP 3.22, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): O=C(CCCN1C2CCC1CN(c1ccc(Cl)cn1)C2)c1ccc(F)cc1
InChIKey: UPBSKELQKAHWLX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 387.89, ALogP 4.19, HBA 4, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nnc3ccccc3c2=O)c(F)c1
InChIKey: DVGUHHIULIPPKB-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 340.36, ALogP 2.12, HBA 5, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): Cc1cc2cc(NS(=O)(=O)c3ccc(C(=O)NO)cc3)ccc2n(C)c1=O
InChIKey: AXJXDWNCHLEVAZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Z-(Ac)Lys-AMC as substrate after 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 387.42, ALogP 1.77, HBA 6, HBD 3, PSA 117.5, QED 0.47
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cc1nnc(N)o1)c1ccc(OCC2CCC2)cc1)c1ccccc1.Cl
InChIKey: FNECAZWWNDFXPL-ZOEDVAEJSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 420.51, ALogP 4.03, HBA 6, HBD 2, PSA 103.27, QED 0.54
Compound (SMILES): CS(=O)(=O)C(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIKey: YCPVCKBXSCCYPT-PPKIAISOSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincubated for 15 mins followed by AMP addition and measured after 10 mins by malachite green reagent based assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 541.91, ALogP -0.02, HBA 12, HBD 5, PSA 206.22, QED 0.22
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CN(CCO)C3)nc1-c1cnn(C(C)C)c1
InChIKey: FNAMGTOXAYLHLI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 378.48, ALogP 3.28, HBA 7, HBD 2, PSA 79.1, QED 0.69
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ncnc2cc1OCCCN1CCOCC1
InChIKey: MRPVSLYDNAEONA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 kinase domain (unknown origin)
Measurement: IC50 = 226.7 nM (pChEMBL 6.639999866485596)
Descriptors: MW 666.68, ALogP 6.46, HBA 10, HBD 2, PSA 123.72, QED 0.15
Compound (SMILES): O=C(CCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc(F)c(O)c3)nc21)NO
InChIKey: SRODINGBCOBDIW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 444.47, ALogP 2.24, HBA 9, HBD 3, PSA 125.63, QED 0.27
Compound (SMILES): C[C@@H]1Cc2c(cc(F)c3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F
InChIKey: NFIYRYVOKUOJKG-FATZIPQQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 18 to 22 hrs by immuno-fluorescence assay
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 494.51, ALogP 4.45, HBA 5, HBD 2, PSA 60.08, QED 0.48
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCC4CCCCC4)CC[C@]3(C)CC[C@]12C
InChIKey: PCFPILZBUROGFF-WFVGHVPHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 546.79, ALogP 8.74, HBA 4, HBD 1, PSA 63.6, QED 0.36
Compound (SMILES): NS(=O)(=O)NC[C@H]1CC[C@H](C(=O)/C(=N/O)Nc2ccc(F)c(Br)c2)CC1
InChIKey: GFFNWLNMNQWQGN-MGCOHNPYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli Rosetta using tryptophan as substrate incubated for 1 hr by methylene blue based assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.32, ALogP 1.96, HBA 5, HBD 4, PSA 133.88, QED 0.23
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCNc2ccccc2)CC1
InChIKey: BZPOPHHMWUCUHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 407.89, ALogP 4.13, HBA 3, HBD 2, PSA 44.37, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: ROPVIPSKEHVALA-FYKWBHTRSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) by using FITC-labeled compound by fluorescence polarization assay
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1775