lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(O)cc1)[C@@H]1Cc2ccccc2CN1C(=O)CCO
InChIKey: MUITXGFVIRVGHN-KRWDZBQOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.38, ALogP 1.67, HBA 4, HBD 3, PSA 89.87, QED 0.74
Compound (SMILES): O=C1CN2c3c(cccc3[C@@H]3CN(CCCc4noc5cc(F)ccc45)CC[C@@H]32)N1
InChIKey: JJHIIWQWDBQHAU-PXNSSMCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by competition binding based scintillation counter analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 406.46, ALogP 3.53, HBA 5, HBD 1, PSA 61.61, QED 0.72
Compound (SMILES): CN1C(=O)/C(=C\c2ccccc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: RLIAVHUKOUDZDN-FFAYTRQJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 373.46, ALogP 2.57, HBA 5, HBD 1, PSA 92.83, QED 0.84
Compound (SMILES): C=CC(=O)N1CC(Oc2nn(C(C)(C)C)c3ncnc(N)c23)C1
InChIKey: OPHDFABOUWVUBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of BLK (unknown origin) harboring cysteine at alphaD-1 position by LanthaScreen assay
Measurement: IC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 316.37, ALogP 0.94, HBA 7, HBD 1, PSA 99.16, QED 0.85
Compound (SMILES): CCCCc1ccc(-c2cc(O)cc(=O)[nH]2)cc1
InChIKey: VJYBEHVHDJUDSM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293T cells expressing beta-arrestin 2-nanoluciferase incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 243.31, ALogP 3.09, HBA 2, HBD 2, PSA 53.09, QED 0.87
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccc(NC(=O)c4cccnc4)cc3)cc2)n1
InChIKey: XIPKLUVSTOVOJP-RXFWQSSRSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 109.3 nM (pChEMBL 6.960000038146973)
Descriptors: MW 522.61, ALogP 5.95, HBA 7, HBD 2, PSA 109.34, QED 0.29
Compound (SMILES): CCN1C(=O)/C(=C\c2ccc(F)cc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: SIBLSPCSUDHAGB-FGVWYHQHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 405.48, ALogP 3.1, HBA 5, HBD 1, PSA 92.83, QED 0.79
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cn(-c2cccnc2)c2cc(Cl)cnc12
InChIKey: VJANIOXYVBRDKG-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.85, ALogP 3.07, HBA 9, HBD 3, PSA 144.35, QED 0.47
Compound (SMILES): N#Cc1ccccc1CN1CCC(Nc2c(-c3cc[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: ZRWJUDRUNCAWKH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 4146 nM (pChEMBL 5.380000114440918)
Descriptors: MW 396.5, ALogP 4.51, HBA 4, HBD 3, PSA 83.53, QED 0.46
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2c2ccccc2)n1)c1ccc(-c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1
InChIKey: VOERMTQDMCBSJS-PJDWXPNFSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 221.2 nM (pChEMBL 6.659999847412109)
Descriptors: MW 582.66, ALogP 7.06, HBA 7, HBD 2, PSA 109.34, QED 0.18
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCC[C@@H]3c3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: XAAZYOXXBPRYRS-VQJSHJPSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 4096 nM (pChEMBL 5.389999866485596)
Descriptors: MW 812.95, ALogP 9.11, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(C)c(C#N)ncc3[nH]2)cc1O
InChIKey: IZGYTCJOWJTOAB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: ENPP1 Assay (ATP): MaterialsAssay Buffer: 1 mM CaCl2, 0.2 mM ZnCl2, 50 mM Tris, pH 9.0. Substrate: 100 μM Adenosine 5′-triphosphate disodium salt hydrate (Promega: V703A)Assay Conc.: 10 μM. Enzyme: 1 ng/μL Recombinant Human ENPP-1 Protein (purified in-house)Assay Conc.: 5 ng/well of DMSO in 96-well white assay plates. Cell Titer Glo (Promega, cat #G7572).Methods:A ten point serial dilution of drugs was prepared in 10× in assay buffer with the final assay concentrations starting at 10 μM, 3 μM, 1 μM, 0.3 μM . . . 0 μM. A dilution of DMSO was included as a control. The assay plate was set up as follows with each well in duplicate: 75 μL assay buffer+10 μL ENPP1 inhibitor or DMSO Dilutions+10 μL Substrate+5 μL Enzyme (5 ng). Both the enzyme and substrate were added to opposite sides of the well to ensure that there was no interaction until all wells had both components. The plate was then centrifuged gently for 10 seconds, followed by incubation at RT for 20 minutes. To detect levels of ATP, Cell Titer Glo was added 1:1 to each well and incubated for 10 minutes. The reaction was quantified by measuring luminescence using the Envision Plate Reader.
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 369.41, ALogP 2.58, HBA 7, HBD 3, PSA 123.92, QED 0.59
Compound (SMILES): CCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2cc(OCC(=O)NCCOCP(C)(C)=O)ccc21
InChIKey: DXVNYGRCASBPNU-UHFFFAOYSA-O
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 567.01, ALogP 2.02, HBA 9, HBD 3, PSA 154.34, QED 0.16
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)CCCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIKey: JZZQCWSGCPALEP-NTCAYCPXSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal GST-tagged human recombinant NAMPT (2 to 491 residues) expressed in Escherichia coli expression system incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 465.6, ALogP 3.12, HBA 5, HBD 4, PSA 112.22, QED 0.18
Compound (SMILES): Cc1cc(CN2C(=O)[C@H](C)N(C)c3nc(Nc4cc(F)c(O)c(F)c4)ncc32)on1
InChIKey: AZJKTFMVKCDMSG-JTQLQIEISA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 416.39, ALogP 2.87, HBA 8, HBD 2, PSA 107.62, QED 0.63
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: AIAPZNJOJFJSQR-CUPIEXAXSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of N-terminal Met/6His tagged human recombinant matriptase catalytic domain (Gly596 to Val855 residues) using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 793.95, ALogP 3.23, HBA 9, HBD 8, PSA 233.28, QED 0.04
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2cccc(Cl)c2)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: USLQMSCWXYWOMC-KDXMTYKHSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-X protein with its ligand in an assay based on Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) methodology. Recombinant human 0.05 nM Bcl-2/0.03 nM Bcl-X protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 0.1 μM for Bcl-2 assay, and 10 μM for Bcl-xl assay, 3-fold serially diluted, 10 points; or maximum concentration is 0.02 μM for Bcl-2 assay, and 2 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 mM potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK(FITC)INR-amide (0.5 nM for Bcl-2, 0.3 nM for Bcl-xl) and MAb Anti 6His Tb cryptate Gold were added to plate and further incubated at room temperature for 1 hour. The TR-FRET signals (337 nm-520 nm-490 nm) were read on BMG PHERAstar FSX instrument. The inhibition percentage of Bcl-2/Bcl-X interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the TR-FRET signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software. To improve the assay sensitivity and test more potent compounds in the present application, the bcl-2 concentration was reduced in method B.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 854.43, ALogP 8.46, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2C(F)(F)F)cn1
InChIKey: KSGRHPFFOUUFPR-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of N-terminal GST-tagged human CDK6 (1 to 326 residues)/N-terminal 6-His fused human Cyclin D3 (1 to 292 residues) expressed in Sf9 insect cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.5, ALogP 1.97, HBA 8, HBD 2, PSA 113.24, QED 0.67
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(NC(=O)CCCCNC(=O)/C=C/c3cccnc3)cc2)n1
InChIKey: GLCBRQFDVVWJFH-TWELOPNOSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 25.46 nM (pChEMBL 7.590000152587891)
Descriptors: MW 571.68, ALogP 4.96, HBA 8, HBD 3, PSA 138.44, QED 0.19
Compound (SMILES): COc1c([C@H](C)n2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cnn(CCN2CCOCC2)c1=O
InChIKey: FQUUPLFMLATBQZ-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.53, ALogP 1.43, HBA 12, HBD 2, PSA 146.44, QED 0.37
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIKey: IHWPUDTUIZEHDW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using (7-Methoxycoumarin-4-acetyl-[Asn670, Leu671]-Amyloid beta/A4 precursor protein 770 fragments 667-676- (2, 4-dinitrophenyl) Lys-Arg-Arg amide trifluoroacetate salt as substrate incubated for 2 hrs by FRET-based analysis
Measurement: IC50 = 1831 nM (pChEMBL 5.739999771118164)
Descriptors: MW 461.87, ALogP 4.17, HBA 7, HBD 1, PSA 120.02, QED 0.34
Compound (SMILES): N#Cc1cccc(CN2CCC(Nc3c(-c4cc[nH]n4)cnc4[nH]ccc34)CC2)c1
InChIKey: VOYBVJQNWLKCPW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.49, ALogP 3.9, HBA 5, HBD 3, PSA 96.42, QED 0.47
Compound (SMILES): Clc1cccc2c1OCCC2c1c[nH]cn1
InChIKey: QDHLENADVHBGDN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at alpha1A-adrenoceptor (unknown origin) expressed in HEK293T cells assessed as fluorescence intensity measured after 30 mins by IP-one homogeneous time-resolved fluorescence assay
Measurement: EC50 = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 234.69, ALogP 2.98, HBA 2, HBD 1, PSA 37.91, QED 0.82
Compound (SMILES): CCN(CC)CCNC(=O)[C@H]1CC[C@H](NC(=O)c2cnc3nc2Nc2ccc(Cl)c(c2)OC/C=C\CN3)CC1
InChIKey: QLBFPPCIKGUBAH-LXAIDMBKSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) expressed in HEK293 cells by MCE assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 556.11, ALogP 3.98, HBA 8, HBD 4, PSA 120.51, QED 0.36
Compound (SMILES): O=C(NCc1cccc(O)c1)c1cccn1Cc1ccc(F)cc1
InChIKey: ULHMKEMZNYUMKR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.36, ALogP 3.31, HBA 3, HBD 2, PSA 54.26, QED 0.76
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCCCN1CCN(CCc2ccccc2)CC1
InChIKey: PHUHOIDFUZYNAU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed-type inhibition of equine serum BChE using varying concentrations of butyrylthiocholine iodide as substrate assessed as inhibition constant by Lineweaver-Burk plot analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 486.7, ALogP 5.13, HBA 4, HBD 1, PSA 40.51, QED 0.38
Compound (SMILES): O=C(N[C@@H]1C[C@@H](C(=O)NC(CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)O)N(C(=O)c2cnoc2C2CC2)C1)c1c[nH]nn1
InChIKey: HGJWYVLBDWMYDC-SEUBTSBCSA-N
Target: Natural cytotoxicity triggering receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O76036
Assay: Binding affinity to NKp46 (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 877.89, ALogP 3.39, HBA 14, HBD 8, PSA 283.46, QED 0.05
Compound (SMILES): O=C(COc1ccc(Br)cc1)Nc1ccc2nc[nH]c2c1
InChIKey: OMPWLXOPMAMOCA-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Inhibition of human P2Y2R stably expressed in UTP-stimulated HEK293 cells incubated for 0.5 hrs by IP3 production assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.18, ALogP 3.34, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: JORFENHUBPMMNJ-ZLKHBANCSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 12 mins by SPE-MS analysis
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 1937.17
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccnc(Nc3cc(-c4ccc5nnn(C(C)C)c5c4)ccn3)c2)CC1
InChIKey: FRUDYEUOYPWKKU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 484.61, ALogP 4.38, HBA 8, HBD 1, PSA 92.07, QED 0.43
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2cnc3c(-c4cc(OC)cc(OC)c4)ncnc32)cc1
InChIKey: FDYYKFWGYGBXLY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) by ELISA
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 415.45, ALogP 3.68, HBA 7, HBD 1, PSA 91.16, QED 0.46
Compound (SMILES): CN(C)Cc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: HQDFMNJNVUENSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 655.69, ALogP 6.69, HBA 10, HBD 1, PSA 120.31, QED 0.18
Compound (SMILES): Cl.O=C(CCN1CCCCC1)NCC1(Cc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: WOIDFGUEVKUZBC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from monoclonal KOR (unknown origin) expressed in HEK cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 483.7, ALogP 5.66, HBA 3, HBD 1, PSA 35.58, QED 0.43
Compound (SMILES): CNCCCn1c2ccccc2c2c3cn[nH]c3c3c4ccccc4[nH]c3c21.Cl.Cl
InChIKey: AWKFHHVRTREQTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of human PRK2 using ISDELMDATFADQEAKKK as substrate in presence of ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 367.46, ALogP 4.91, HBA 3, HBD 3, PSA 61.43, QED 0.39
Compound (SMILES): CCCCC#Cc1nc2c(N)nc(-c3ccco3)nc2n1[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: YROBLOXLHQVABO-PRIMNGNOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand I-AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 399.48, ALogP 2.18, HBA 9, HBD 3, PSA 123.22, QED 0.45
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1cnc(N)c(c1)OC/C=C\CN2
InChIKey: GBBCLTDGXQECOO-ARJAWSKDSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) expressed in HEK293 cells by MCE assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 355.4, ALogP 1.7, HBA 8, HBD 4, PSA 127.08, QED 0.6
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)NO)cc3)ccnc2n1
InChIKey: DLTFWMDUGAOHIZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.32, ALogP 2.48, HBA 6, HBD 2, PSA 93.57, QED 0.55
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)Oc2ccc(cc2)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: PLLBBBICXMICNE-YDPTYEFTSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of C-terminal 10-His tagged human recombinant hepsin (Arg45 to Leu417 residues) using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 754.91, ALogP 3.34, HBA 9, HBD 7, PSA 217.49, QED 0.05
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1nc(NC(=O)C2CC2)c2ncn(C)c2n1
InChIKey: GJKBBBXYMKONOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged recombinant human JAK3 (795 to 1124 residues) expressed in Sf21 cells using polyGT as substrate incubated for 45 mins in presence of ATP by Topcount method
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 393.43, ALogP 3.05, HBA 7, HBD 1, PSA 99.73, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: FAOHPZQSKWYCLB-BWVMMWDHSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of recombinant human TET3 catalytic domain (E824 to I1795 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 1811.11
Compound (SMILES): N#Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)N[C@H]3CC[C@H](C(=O)N4CCOCC4)CC3)c(n1)N2
InChIKey: VWGTYKAKKBJJQT-OTBKEPOOSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) expressed in HEK293 cells by MCE assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 517.59, ALogP 2.6, HBA 9, HBD 3, PSA 141.5, QED 0.52
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(N)c(c1)OC/C=C/CCN2
InChIKey: RVMVPBZDKHOVRJ-HWKANZROSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) expressed in HEK293 cells by MCE assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 368.44, ALogP 2.69, HBA 7, HBD 4, PSA 114.19, QED 0.48
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](NC(=O)CCNC(=N)N)CN2C1=O
InChIKey: KLOVFBFHFHKKJQ-LAPVVZJTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 5.54 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1219.42
Compound (SMILES): COc1cnc2c(-c3nc4ccc5c(c4s3)C[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(C)cc2n1
InChIKey: DIAUOBBDSSHRHF-MRXNPFEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 514.57, ALogP 4.87, HBA 10, HBD 1, PSA 121.24, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](CCC(=O)NCc2ccccc2)C(=O)O)cc1
InChIKey: YJZSRDUHGUXYJX-QGZVFWFLSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP-12 (unknown origin)
Measurement: IC50 = 1237.39 nM (pChEMBL 5.909999847412109)
Descriptors: MW 390.46, ALogP 1.82, HBA 4, HBD 3, PSA 112.57, QED 0.6
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ncccc21)NC[C@H](NC(=O)c1ccccc1Cl)C(=O)O
InChIKey: GLAPOVNKDGONRS-LBPRGKRZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta6 using TMB as substrate incubated for 2 hrs in presence of LAP by ELISA
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.81, ALogP 0.38, HBA 6, HBD 4, PSA 146.18, QED 0.44
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3csc(O)n3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1ccc(Cl)c(Cl)c1
InChIKey: MNYFYJPPTJLAMF-DRRXZNNHSA-N
Target: Galectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56470
Assay: Inhibition of N-terminal human galectin-4 by competitive fluorescence polarization assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 505.41, ALogP 2.84, HBA 11, HBD 3, PSA 122.75, QED 0.46
Compound (SMILES): O=C(CCCCc1ccc2c(n1)NCCC2)NCC(NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIKey: QGOXLUXYLLZODC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of recombinant human Integrin alphaVbeta8 using TMB as substrate incubated for 2 hrs in presence of LAP by ELISA
Measurement: IC50 < 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 493.39, ALogP 3.46, HBA 5, HBD 4, PSA 120.42, QED 0.38
Compound (SMILES): CS(=O)(=O)N(Cc1ccc(S(N)(=O)=O)cc1)Cc1cccc(OCC(=O)O)c1
InChIKey: LRZJDNUNCFXTOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 428.49, ALogP 0.76, HBA 6, HBD 2, PSA 144.07, QED 0.6
Compound (SMILES): CCCNNC(=O)c1ccc(NC(=O)CCCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIKey: QHHUXNDUTCMUPI-XNTDXEJSSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal GST-tagged human recombinant NAMPT (2 to 491 residues) expressed in Escherichia coli expression system incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 451.57, ALogP 3.44, HBA 5, HBD 4, PSA 112.22, QED 0.2
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc(F)cc1F
InChIKey: WNNYXKZYAUWGQX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using (7-Methoxycoumarin-4-acetyl-[Asn670, Leu671]-Amyloid beta/A4 precursor protein 770 fragments 667-676- (2, 4-dinitrophenyl) Lys-Arg-Arg amide trifluoroacetate salt as substrate incubated for 2 hrs by FRET-based analysis
Measurement: IC50 = 1436 nM (pChEMBL 5.840000152587891)
Descriptors: MW 418.4, ALogP 3.89, HBA 5, HBD 1, PSA 76.88, QED 0.53
Compound (SMILES): Cc1ccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: RNBSYOSVBOWLQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 442.52, ALogP 2.93, HBA 7, HBD 2, PSA 89.64, QED 0.42
Compound (SMILES): N[C@H]1CCCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4n3)cc2)C1
InChIKey: WCADNSJQHAGKBX-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells at -80 mV holding potential by patch clamp analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.5, ALogP 4.37, HBA 6, HBD 1, PSA 89.66, QED 0.45
Compound (SMILES): Cn1cc2c(n1)c(=O)n(-c1cccnc1C1CC1)c1cc(Cl)c(F)cc21
InChIKey: LJPOSFHRBZRBMV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.8, ALogP 3.94, HBA 5, HBD 0, PSA 52.71, QED 0.54
Compound (SMILES): Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: BYOBHPAJSXZBSI-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal his-tagged human recombinant HDAC3 (1 to 428 residues)/N-terminal GST-tagged human recombinant NCOR2 (395 to 489 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 423.51, ALogP 3.14, HBA 4, HBD 3, PSA 98.74, QED 0.47
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(NC(=O)C3CCN(C(=O)/C=C/c4cccnc4)CC3)cc2)n1
InChIKey: DACYYKWDCIPOGP-JWFSSGQFSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 583.69, ALogP 4.92, HBA 8, HBD 2, PSA 129.65, QED 0.34
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QXJUTFDGJCERQX-FMVQCECXSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of recombinant human TET3 catalytic domain (E824 to I1795 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1819.13
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4c3)cc2)CC1
InChIKey: JMOODDNVNBVCOJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells at -80 mV holding potential by patch clamp analysis
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 464.57, ALogP 5.58, HBA 5, HBD 0, PSA 53.99, QED 0.35
Compound (SMILES): O=C(c1ccccc1Cl)c1cccn1Cc1ccc(O)cc1
InChIKey: YFRDULUJBAIREC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.77, ALogP 4.13, HBA 3, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): COc1cc(C(=O)NCCCOc2cccc([C@](O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: BEAHWTUOXGWPGA-MQYYMTMWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in male albino Dunkin-Hartley guinea pig trachea assessed as inhibition of histamine induced smooth muscle contraction
Measurement: IC50 = 0.01259 nM (pChEMBL 10.899999618530273)
Descriptors: MW 855, ALogP 5.96, HBA 11, HBD 6, PSA 182.68, QED 0.04
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(C(=O)N3C[C@@H]4CCN(C)[C@@H]4C3)cn2)c2ncn(C)c2n1
InChIKey: KNVMXRMFAFMEPO-GHTZIAJQSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged recombinant human JAK3 (795 to 1124 residues) expressed in Sf21 cells using polyGT as substrate incubated for 45 mins in presence of ATP by Topcount method
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 509.57, ALogP 3.25, HBA 10, HBD 1, PSA 125.09, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2cccn2Cc2ccc(F)cc2)cc1
InChIKey: QCRQAWHFBOKHFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 308.36, ALogP 4.24, HBA 2, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(N2CCN(C3COC3)CC2)c2ccccc12
InChIKey: RPDOPYXHPFECBW-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin) using p-Glu-Pro-Arg-pNA.HCl as chromogenic substrate incubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 455.52, ALogP 2.28, HBA 9, HBD 1, PSA 102.4, QED 0.5
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1cc(Br)cc(Br)c1
InChIKey: WHWPNVHLZGFSQQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using (7-Methoxycoumarin-4-acetyl-[Asn670, Leu671]-Amyloid beta/A4 precursor protein 770 fragments 667-676- (2, 4-dinitrophenyl) Lys-Arg-Arg amide trifluoroacetate salt as substrate incubated for 2 hrs by FRET-based analysis
Measurement: IC50 = 1251 nM (pChEMBL 5.900000095367432)
Descriptors: MW 540.22, ALogP 5.14, HBA 5, HBD 1, PSA 76.88, QED 0.38
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1cccc(N)c1
InChIKey: VUDSCOCEYOZLJD-UHFFFAOYSA-N
Target: Glycerophosphocholine cholinephosphodiesterase ENPP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UWR7
Assay: Inhibition of ENPP6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.35, ALogP 1.67, HBA 6, HBD 1, PSA 72.34, QED 0.74
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: ZEZRGKDGUQHUAS-YQQFOEJGSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of recombinant human TET3 catalytic domain (E824 to I1795 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 2029.36
Compound (SMILES): Cc1nc2ccc(-c3ccncc3)nn2c1-c1cccc(OC(F)(F)F)c1
InChIKey: YSMNHYFBBOMUFX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Binding affinity to biotinylated super-streptavidin biosensor immobilised CLK2 (unknown origin) assessed as dissociation constant by biolayer interferometry
Measurement: Kd = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 370.33, ALogP 4.67, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): CCC(=O)Nc1ccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)cc1
InChIKey: BJNLYPVJPNQSND-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.55, ALogP 3.8, HBA 8, HBD 3, PSA 105.47, QED 0.49
Compound (SMILES): Nc1ccc2cc1OC/C=C/CNc1ncc(-c3ccccn3)c(n1)N2
InChIKey: ZIBNPRMRTSOPFE-ONEGZZNKSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) expressed in HEK293 cells by MCE assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 346.39, ALogP 3.22, HBA 7, HBD 3, PSA 97.98, QED 0.46
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CSCCNCc3cccnc3C(C)(C)C)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: PYMRXCFAOAFTGR-DYVMYPEFSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methylation (unknown origin) by in-cell Western blot analysis
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 486.64, ALogP 2.16, HBA 10, HBD 4, PSA 131.34, QED 0.35
Compound (SMILES): Cl.O=C(/C=C/c1ccco1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WLFWKBMOMGVGSW-KJZQOGBRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse KOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
Measurement: EC50 = 13.68 nM (pChEMBL 7.860000133514404)
Descriptors: MW 462.55, ALogP 2.75, HBA 6, HBD 3, PSA 95.17, QED 0.59
Compound (SMILES): O/N=C/CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: TZHDABLSSVGCNR-CPNJWEJPSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of TRPA1 (unknown origin)
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 292.34, ALogP 4.4, HBA 4, HBD 1, PSA 58.62, QED 0.43
Compound (SMILES): O=C1CN2c3c(cccc3[C@@H]3CN(CCCc4n[nH]c5cc(F)ccc45)CC[C@@H]32)N1
InChIKey: IYWYHDLOCSDKEQ-UWJYYQICSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by competition binding based scintillation counter analysis
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 405.48, ALogP 3.26, HBA 4, HBD 2, PSA 64.26, QED 0.7
Compound (SMILES): CC(=O)OCCn1cccc1C(=O)c1ccccc1Cl
InChIKey: GQSOFPJIGWPTDD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.73, ALogP 2.94, HBA 4, HBD 0, PSA 48.3, QED 0.63
Compound (SMILES): CC(c1cnn(C(C)(C)C)c(=O)c1N(CCO)CCO)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: RZVQZONWYMNTJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 526.57, ALogP 1.63, HBA 12, HBD 4, PSA 168.44, QED 0.26
Compound (SMILES): CNCCN(C)Cc1ccccc1OC1CCC(COC)(COC)CC1.Cl.Cl
InChIKey: DDQCHXLIWNXUOS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of PRMT8 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 364.53, ALogP 2.94, HBA 5, HBD 1, PSA 42.96, QED 0.65
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(C#N)c(c1)OC/C=C\CN2
InChIKey: VRIFHRFJAFIDKD-ARJAWSKDSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) expressed in HEK293 cells by MCE assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 364.41, ALogP 2.59, HBA 7, HBD 3, PSA 111.96, QED 0.7
Compound (SMILES): CCOC(=O)CCCn1cccc1C(=O)c1ccccc1Cl
InChIKey: STMNCCIBNBNPDL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.79, ALogP 3.72, HBA 4, HBD 0, PSA 48.3, QED 0.58
Compound (SMILES): O=C(CO)Nc1cccc(NC(=O)c2cccnc2)c1
InChIKey: ZKSUZZIQWIUBCQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.28, ALogP 1.26, HBA 4, HBD 3, PSA 91.32, QED 0.78
Compound (SMILES): CC(C)n1nnc2ccc(-c3ccnc(Nc4cc(C(=O)N5CCCN(C)CC5)ccn4)c3)cc21
InChIKey: GYGIXVNDVQQAPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 470.58, ALogP 3.99, HBA 8, HBD 1, PSA 92.07, QED 0.47
Compound (SMILES): Cc1sc(NC(=O)CCCC(=O)Nc2sc(C)c(C)c2C(N)=O)c(C(N)=O)c1C
InChIKey: VDNAKRUIARBLPX-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P53041
Assay: Inhibition of GST-tagged human PP5 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 436.56, ALogP 2.99, HBA 6, HBD 4, PSA 144.38, QED 0.5
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1F
InChIKey: ZZNHNGWYLUNNCT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 11.97 nM (pChEMBL 7.920000076293945)
Descriptors: MW 417.49, ALogP 4.19, HBA 5, HBD 1, PSA 57.28, QED 0.54
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(N3CCOCC3)nn2)c2ncn(C)c2n1
InChIKey: GXELZXDURVDKHP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged recombinant human JAK3 (795 to 1124 residues) expressed in Sf21 cells using polyGT as substrate incubated for 45 mins in presence of ATP by Topcount method
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 443.47, ALogP 2.71, HBA 11, HBD 1, PSA 126.9, QED 0.49
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCNC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5cc(F)c(F)cc5C4)(C3)C1)C2
InChIKey: AASNMPBNCSJNJG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of recombinant human DPP2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 717.88, ALogP 2.65, HBA 7, HBD 6, PSA 152.93, QED 0.12
Compound (SMILES): O=C(NCc1ccco1)c1cccn1Cc1ccc(-c2ccccc2)cc1
InChIKey: OBFXNRCXGLKLIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 356.43, ALogP 4.73, HBA 3, HBD 1, PSA 47.17, QED 0.54
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2
InChIKey: MECQLAALMULTBL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of recombinant human DPP2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 700.88, ALogP 2.93, HBA 8, HBD 5, PSA 150.13, QED 0.14
Compound (SMILES): CC(=O)N[C@H]1Cc2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: WQDFAUJSOUQVHN-YDPTYEFTSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of C-terminal 10-His tagged human recombinant hepsin (Arg45 to Leu417 residues) using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 754.91, ALogP 3.34, HBA 9, HBD 7, PSA 217.49, QED 0.05
Compound (SMILES): Brc1cccc2c1OCC=C2c1c[nH]cn1
InChIKey: SLSUSTMIOQXQLQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at alpha1A-adrenoceptor (unknown origin) expressed in HEK293T cells assessed as fluorescence intensity measured after 30 mins by IP-one homogeneous time-resolved fluorescence assay
Measurement: EC50 = 32.04 nM (pChEMBL 7.489999771118164)
Descriptors: MW 277.12, ALogP 3, HBA 2, HBD 1, PSA 37.91, QED 0.87
Compound (SMILES): CC[N+]1=C(/C=C/C=C2/N(CCCCCC(=O)NC34CC5CC(CC(NCC(=O)N6Cc7cc(F)c(F)cc7C6)(C5)C3)C4)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
InChIKey: HHRFPSRSBZRZAM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of recombinant human DPP2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 974.21, ALogP 7.65, HBA 9, HBD 3, PSA 179.26, QED 0.08
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)OC(C)(C)C)n1)c1ccc(-c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1
InChIKey: ZAWQISNPDMQAOJ-KNTDDGRESA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 42.51 nM (pChEMBL 7.369999885559082)
Descriptors: MW 606.73, ALogP 6.89, HBA 8, HBD 2, PSA 118.57, QED 0.19
Compound (SMILES): c1cc(-c2ccc(Oc3ccc(CN4CCCC4)nc3)nc2)[nH]n1
InChIKey: PMEPHEPWKPHPON-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by manual patch clamp assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 321.38, ALogP 3.25, HBA 5, HBD 1, PSA 66.93, QED 0.78
Compound (SMILES): CCCNNC(=O)CCNC(=O)/C=C/c1cccnc1
InChIKey: ATWKXQVZZQQUCD-AATRIKPKSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal GST-tagged human recombinant NAMPT (2 to 491 residues) expressed in Escherichia coli expression system incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 276.34, ALogP 0.63, HBA 4, HBD 3, PSA 83.12, QED 0.37
Compound (SMILES): COc1cc(F)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncccc32)C(=O)O)c(Cl)c1
InChIKey: OQDKBZBKHWYBSI-LBPRGKRZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta6 using TMB as substrate incubated for 2 hrs in presence of LAP by ELISA
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 465.83, ALogP 0.53, HBA 7, HBD 4, PSA 155.41, QED 0.38
Compound (SMILES): CN(C(=O)CCc1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: AUCKSFQTSWLDTP-JIMVDJGHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse KOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
Measurement: EC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 478.59, ALogP 3.01, HBA 6, HBD 2, PSA 86.38, QED 0.66