lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)ccc1O.[Na+]
InChIKey: ITGLACLFCZNNIB-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor expressed in CHO cells assessed as inhibition of 2-MeSADP-induced beta-arrestin translocation preincubated for 30 mins followed by 2-MeSADP addition measured after 90 mins by luminescence-based topcount method
Measurement: IC50 = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 424.43, ALogP 3.05, HBA 7, HBD 4, PSA 146.79, QED 0.22
Compound (SMILES): NC(=O)c1cccc(-c2ccc(OC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2F)c1
InChIKey: ZVKININMNUXUKG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 559.47, ALogP 5.59, HBA 5, HBD 2, PSA 87.9, QED 0.33
Compound (SMILES): CCc1cc2ccc1CCOC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(c1)CN(C)C(=O)[C@@H]2Nc1cccc(C(N)=O)c1
InChIKey: KZSYSYPLRUUKEU-MUUNZHRXSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of Tissue Kallikrein (unknown origin) using H-D-Val-Leu-Arg-AFC as substrate
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 592.72, ALogP 4.45, HBA 7, HBD 3, PSA 147.9, QED 0.38
Compound (SMILES): O=[N+]([O-])c1cc(Nc2nc(-c3ccccc3)nc3ccccc23)ccc1O
InChIKey: HUILBFJFGUWXGF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells assessed as enhancement of Hoechst 33342-induced cytotoxicity incubated for 72 hrs by MTT assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 358.36, ALogP 4.65, HBA 6, HBD 2, PSA 101.18, QED 0.31
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O
InChIKey: IVZKZONQVYTCKC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human Carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 402.5, ALogP 2.37, HBA 6, HBD 1, PSA 106.25, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1ccc(S(N)(=O)=O)cc1)CC2
InChIKey: SBTZWOUSCGFJJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 452.53, ALogP 3.14, HBA 5, HBD 1, PSA 98.93, QED 0.64
Compound (SMILES): CN(C)c1ccc(C(=O)N(CCCCCC(=O)NO)CC(=O)NCc2ccccc2)cc1
InChIKey: LLBWUNKGCADDKQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in Escherichia coli using Z-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 440.54, ALogP 2.58, HBA 5, HBD 3, PSA 101.98, QED 0.27
Compound (SMILES): CC(C)(C)OC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: LKPFAXOZHJEKDP-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.53, ALogP 4.31, HBA 4, HBD 1, PSA 79.2, QED 0.64
Compound (SMILES): CCC[N+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54.[Br-]
InChIKey: ODEPLBNGMGYWQT-YRDDRJARSA-M
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in HEK293 cells assessed as inhibition of glycine-induced current at -50 mV holding potential by whole cell patch-clamp method
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 377.51, ALogP 3.02, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C)ccc2[Se][Se]c2ccc(C)cc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: PQLDISKCBJFIRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 678.6
Compound (SMILES): COc1ccc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cn1
InChIKey: KCSQENQJCUBRRC-MMTVBGGISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.57, ALogP 5.72, HBA 5, HBD 1, PSA 71.89, QED 0.49
Compound (SMILES): Cc1cc(Nc2cc(N3CCCCC3)nc(Nc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: JNZKENWWCGIHDV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human recombinant RIPK1 after 4 hrs by ADP-Glo assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 432.53, ALogP 4.33, HBA 7, HBD 4, PSA 110.86, QED 0.44
Compound (SMILES): CCN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: ALODLRYLTVWWDS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 366.46, ALogP 3.59, HBA 4, HBD 0, PSA 49.85, QED 0.5
Compound (SMILES): O=C(O)C1CCC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)OC1
InChIKey: IJJJIHLGDRRLBO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of PXR (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.46, ALogP 4.49, HBA 5, HBD 2, PSA 91.34, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccc(F)c(F)c2)cc1
InChIKey: IHZARDTVDRKTHM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: V9HWB9
Assay: Inhibition of LDH in human A673 cells assessed as reduction in lactate production preincubated for 2 hrs measured after 30 mins by high throughput fluorescence assay
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 476.49, ALogP 3.21, HBA 7, HBD 2, PSA 128.17, QED 0.44
Compound (SMILES): C[C@@H](O)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: HENNVFJIHLEGPO-QRWLVFNGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.46, ALogP 2.3, HBA 5, HBD 3, PSA 102.23, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(S(=O)(=O)NCCc2cccc3[nH]ccc23)cc1)NO
InChIKey: DFVAUEUMTWHQIL-RMKNXTFCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length HDAC8 using Fluor-de-Lys as substrate after 60 mins by spectrofluorimetric analysis
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 385.45, ALogP 2.21, HBA 4, HBD 4, PSA 111.29, QED 0.28
Compound (SMILES): CC(C)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: IUWGDEWVLXCEFV-NRFANRHFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.49, ALogP 3.57, HBA 4, HBD 2, PSA 82, QED 0.43
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cn2)n1
InChIKey: ZIWFXQFVSGOWAZ-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 514.68, ALogP 3.48, HBA 10, HBD 2, PSA 116.24, QED 0.49
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCCC4)cc(C(F)(F)F)c3)ccc21
InChIKey: JETMDPCRAJXEPR-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Lantha Screen Eu Kinase Activity Assay: The effects of compounds on the kinases DDR1 and DDR2 were assessed by using a Lantha Screen Eu kinase activity assay technology (Invitrogen, USA). Kinase reactions are performed in a 10 uL volume in low-volume 384-well plates. The kinases in reaction buffer consist of 50 mM HEPES pH 7.5, 0.01% BRU-35, 10 mM MgCl2, and 1 mM EGTA, the concentration of Fluorescein-Poly GAT substrate (Invitrogen, USA) in the assay is 100 nM. Kinase reactions were initiated with the addition of 100 nM ATP in the presence of serials of dilutions of compounds. The reactions were allowed to proceed for 1 h at room temperature before a 10 uL preparation of EDTA (20 mM) and Eu-labeled antibody (4 nM) in TR-FRET dilution buffer are added. The final concentration of antibody in the assay well is 2 nM, and the final concentration of EDTA is 10 mM. The plate is allowed to incubate at room temperature for one more hour before the TR-FRET emission ratios of 665 nm/340 nm were acquired on a PerkinElmer EnVision multilabel reader (Perkin-Elmer, Inc.). Data analysis and curve fitting were performed using GraphPad Prism4 software, resulting in the half maximal inhibitory concentration (IC50) shown in table 1. The functional assays of compounds on the kinase activities of c-kit and Abl were determined using the FRET-based Z'-Lyte assay system according to the manufacturer's instructions (Invitrogen, USA). Tyrosine 2 peptide was used as Abl substrate, and Ser/Thr 6 peptide was used as the substrate for c-kit. The reactions were carried out in 384-well plates in a 10 uL of reaction volume with appropriate amount of kinases in 50 mM HEPES (pH 7.5), 10 Mm MgCl2, 1 mM EGTA, and 0.01% Brij-35. The reactions were incubated 1 h at room temperature in the presence of 2 uM of substrate with 10 uM of ATP (for Abl1 assays) or 300 uM of ATP (kit assay) and in the presence of various concentrations of the compounds.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 495.55, ALogP 5.47, HBA 5, HBD 1, PSA 61.36, QED 0.51
Compound (SMILES): NC(=O)c1cccc(C2C[C@H]3CC[C@H](C2)N3CC(O)Cc2ccccc2)c1
InChIKey: OEPRBIZQOXUSFS-JAZPPYFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DPN from guinea pig kappa opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 364.49, ALogP 3.1, HBA 3, HBD 2, PSA 66.56, QED 0.83
Compound (SMILES): Cc1ncc(F)cc1NC(=O)C[C@H](C(=O)N[C@@H]1C(=O)N2CC3(CC3)CN2C(=O)c2ccccc21)C1CC1
InChIKey: WLQXBRYTQYYCMW-REWPJTCUSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2a expressed in human U2OS cells using EGFP-labeled TNFalpha (1 to 76 residues) NTF as substrate after 24 hrs by Hoechst staining based high content imaging analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 505.55, ALogP 2.73, HBA 5, HBD 2, PSA 111.71, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: GCYCCRXDNKENFE-JTSKRJEESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.5, ALogP 4.54, HBA 3, HBD 1, PSA 69.97, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)NC1=O)CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N2
InChIKey: CUGMKURPXUMGSV-PHOGTTDVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of recombinant human plasmin using fluorogenic D-AFK-ANSNH-iC4H9.2HBr peptide as substrate by fluorescence based assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2481.92
Compound (SMILES): FC(F)(F)c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: FABGVXWXZKTQBP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.67, ALogP 4.07, HBA 3, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): O=C(c1cnn2cc(Br)ccc12)N1CCN(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: WKKAVTNXNVPCCN-HSZRJFAPSA-N
Target: Eukaryotic initiation factor 4A-II (SINGLE PROTEIN), Homo sapiens
UniProt: Q14240
Assay: Inhibition of eIF4G-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A2 RNA dependent ATPase activity using single stranded poly(U) RNA as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 602.71, ALogP 5.85, HBA 4, HBD 0, PSA 57.92, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2ccn3ncc(C#N)c3c2)CC1
InChIKey: VDIKOHJQRNCQAT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.5, ALogP 2.76, HBA 7, HBD 1, PSA 85.9, QED 0.64
Compound (SMILES): C[N+]12CCC[C@@H]1c1cc3c(cc1CC2)OCO3.[I-]
InChIKey: WTWBYKLODFKUNB-DJDUHJHYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 232.3, ALogP 2.25, HBA 2, HBD 0, PSA 18.46, QED 0.64
Compound (SMILES): CC(C)c1cc(Cl)c2cc(C(=O)O)[nH]c2c1F
InChIKey: SOSKBOZUXWZYFU-UHFFFAOYSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 insect cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.68, ALogP 3.78, HBA 1, HBD 2, PSA 53.09, QED 0.86
Compound (SMILES): CC(C)Oc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)cn1
InChIKey: HCMVIWOOWCOZRC-DVECYGJZSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human whole blood assessed as reduction in IL-2 induced IFN-gamma production after 18 hrs by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.56, ALogP 3.6, HBA 7, HBD 3, PSA 120.56, QED 0.54
Compound (SMILES): CCCN(CCC)CC1CCCCN1CCNC(=O)N1c2ccccc2NC(=O)c2cccnc21
InChIKey: ARUZUNLAMRLHGR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO-K9 cells measured after 60 mins by Hoechst H33342 dye based confocal plate reader assay
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 478.64, ALogP 4.47, HBA 5, HBD 2, PSA 80.81, QED 0.56
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(S(C)(=O)=O)c3)n2n1
InChIKey: RVNDFXJEYCICIV-ZDUSSCGKSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 360.44, ALogP 1.98, HBA 7, HBD 2, PSA 96.59, QED 0.7
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2)c1
InChIKey: CDXLFYUUESQKHV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 527.45, ALogP 5.06, HBA 5, HBD 2, PSA 87.9, QED 0.4
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)[nH]n3)c2cc1OC
InChIKey: IDAIFIZBEJFFJM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A using histone H1 as substrate after 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 287.28, ALogP 1.82, HBA 7, HBD 3, PSA 105.18, QED 0.67
Compound (SMILES): N#Cc1ccc2ncnc(N[C@H]3CC[C@H](N4CCOCC4)CC3)c2c1
InChIKey: HVQXFGHHSFTACS-WKILWMFISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: D4A7K4
Assay: Inhibition of IRAK4 in Lewis rat whole blood assessed as reduction in R848-stimulated TNF alpha production after 4 hrs
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 337.43, ALogP 2.56, HBA 6, HBD 1, PSA 74.07, QED 0.93
Compound (SMILES): CC[C@@H](CO)/N=C/c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1
InChIKey: SZOYOCHRMSEEMG-AIHKSIKWSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.48, ALogP 2.77, HBA 7, HBD 3, PSA 95.04, QED 0.5
Compound (SMILES): O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(Cl)c1
InChIKey: KRHFNHTVKDCQGV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 478.45, ALogP 5.32, HBA 3, HBD 2, PSA 65.2, QED 0.43
Compound (SMILES): CCc1ccc(C(=O)NCC2c3ccccc3CCN2C)cc1
InChIKey: RGAQWGCPPCLXIL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in HEK293 cells assessed as inhibition of forskolin-induced adenylyl cyclase-mediated cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 308.43, ALogP 3.21, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): C(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)\CNCC1CCOCC1
InChIKey: NPGGQYKPWKEPMR-FENCIZKFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Mus musculus
UniProt: P70658
Assay: Antagonist activity at mouse CXCR4
Measurement: IC50 = 5.47 nM (pChEMBL 8.260000228881836)
Descriptors: MW 460.67, ALogP 4.05, HBA 5, HBD 2, PSA 49.42, QED 0.44
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(CCc2ccc(F)cc2)CC4)cn1
InChIKey: UVEJVYCOPAJWGV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.54, ALogP 2.35, HBA 9, HBD 1, PSA 97.7, QED 0.47
Compound (SMILES): CC(C)(C)SC[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: DOBQGPOTXBQEPS-QGZVFWFLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.48, ALogP 4.38, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): O=C(/C=C/c1c2ccccc2cc2ccccc12)c1ccc[nH]1
InChIKey: QGNQQHOJIOHKGY-VAWYXSNFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 297.36, ALogP 5.22, HBA 1, HBD 1, PSA 32.86, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3cccc(-c4ccccc4)c3)c3nc[nH]c3n2)cc1
InChIKey: FUGRWXRQJGJIER-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 442.5, ALogP 4.08, HBA 6, HBD 3, PSA 126.65, QED 0.38
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)C)CC4)c3)c(=O)n12
InChIKey: JSFPZUBRLYUNHU-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human JeKo1 cells assessed as reduction in Akt phosphorylation at Ser473 residue preincubated for 60 mins followed by Anti-IgM stimulation for 10 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 542.71, ALogP 4.28, HBA 10, HBD 2, PSA 115.58, QED 0.36
Compound (SMILES): C[C@]1(O)CCN(c2nc(N3C[C@H](O)[C@@H](O)C3)cc(C(F)(F)F)c2C#N)C1
InChIKey: FAXXYODRCHXHTQ-HUBLWGQQSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02974
Assay: Inhibition of recombinant rat N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins followed by ATP addition measured for 30 mins by pyruvate kinase-lactate dehydrogenase coupled enzyme assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.35, ALogP 0.47, HBA 7, HBD 3, PSA 103.85, QED 0.69
Compound (SMILES): CN(C)CCCC1(c2ccc3ccccc3c2)OCc2cc(C#N)ccc21
InChIKey: INRNCTNIWPOYHV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell membranes by scintillation counting method
Measurement: EC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 356.47, ALogP 4.83, HBA 3, HBD 0, PSA 36.26, QED 0.66
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(-c4ccccc4)c3)ccc21
InChIKey: FFGQCLBVJOIXHC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human His-tagged c-kit cytoplasmic domain (544 to 976 residues) expressed in baculovirus expression system using Ser/Thr 6 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.69, ALogP 5.27, HBA 6, HBD 1, PSA 64.6, QED 0.37
Compound (SMILES): O=C(C[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)NO
InChIKey: KIRFYRCOCGZPCZ-AWEZNQCLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.33, ALogP 1.74, HBA 4, HBD 3, PSA 90.79, QED 0.6
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCN3CCCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2OC)nn1
InChIKey: LQFUKCCOLHDWFK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 631.78, ALogP 3.98, HBA 10, HBD 3, PSA 137.84, QED 0.17
Compound (SMILES): C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: MXNQASHPCAMJHG-UCMVZMLTSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human glycine alpha3beta receptor expressed in HEK293T cells assessed as glycine-induced increase in current response after 18 to 24 hrs by membrane potential blue dye based FLIPR assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 401.44, ALogP 1.58, HBA 6, HBD 0, PSA 89.04, QED 0.76
Compound (SMILES): Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3C)ccc2n1
InChIKey: RZQWMJAOUJLEAM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant His tagged PDGFRB cytoplasmic domain (556 to 1108 residues) expressed in baculovirus expression system using Tyr 04 as substrate after 1 hr by Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.5, ALogP 5.13, HBA 5, HBD 2, PSA 89.55, QED 0.45
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2c1ccccc1
InChIKey: FIOSAHIXTPQDQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 422.51, ALogP 3.13, HBA 4, HBD 1, PSA 89.7, QED 0.7
Compound (SMILES): CC(C)(C)Oc1ccc(C[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCCCC(=O)NO)C2=O)cc1
InChIKey: LQRFJNODHXVTSC-SANMLTNESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 513.64, ALogP 5.33, HBA 5, HBD 2, PSA 91.23, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)n1c(C[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCCCC(=O)O)C2=O)cc2ccccc21
InChIKey: DTMMCGWYJXHCFS-MHZLTWQESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 565.67, ALogP 6.47, HBA 6, HBD 1, PSA 101.2, QED 0.25
Compound (SMILES): CC(C)C[C@H]1C[C@@H](C)[C@]2(C(=O)Nc3ccc(F)cc32)N1C(=O)c1cn(C)cn1
InChIKey: WAFNVKVWBPXGHK-CGSMKXTHSA-N
Target: ATP-dependent RNA helicase DHX29 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z478
Assay: Inhibition of full length recombinant human N-terminal His-FLAG-tagged DHX29 RNA dependent ATPase activity expressed in baculovirus infected Sf9 insect cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.45, ALogP 3.3, HBA 4, HBD 1, PSA 67.23, QED 0.88
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cccc(C#N)c4)cc23)CC[C@]1(C)N
InChIKey: FLEJDJJXUNJJTD-XXBNENTESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human whole blood assessed as reduction in IL-2 induced IFN-gamma production after 18 hrs by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.5, ALogP 3.29, HBA 6, HBD 3, PSA 122.23, QED 0.62
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4ccncc4)cc3)c(N)c2c1C
InChIKey: NLBWOJVRNZGBAP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 389.48, ALogP 3.88, HBA 6, HBD 2, PSA 93.79, QED 0.55
Compound (SMILES): O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(Cl)cc1
InChIKey: OLGZPJJHZDCBMO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 478.45, ALogP 5.32, HBA 3, HBD 2, PSA 65.2, QED 0.43
Compound (SMILES): CCCC[S@@+]([O-])c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N
InChIKey: LKPKDKDBZLBUIC-MUUNZHRXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.61, ALogP 4.62, HBA 8, HBD 1, PSA 92.68, QED 0.45
Compound (SMILES): CC(C)N1CCN(CCCCCCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: WTZULMKHLHWUOS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 357.5, ALogP 2.87, HBA 4, HBD 0, PSA 43.86, QED 0.53
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](Cc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: AMGVKLVLYJNHFJ-DEOSSOPVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.54, ALogP 4.83, HBA 4, HBD 0, PSA 58.97, QED 0.37
Compound (SMILES): CN1CCc2[nH]c(-c3ccnc(NC4CCOCC4)n3)cc2C1=O
InChIKey: NIYBPQCBDYLRGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) in the presence of 60 uM ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 327.39, ALogP 1.69, HBA 5, HBD 2, PSA 83.14, QED 0.9
Compound (SMILES): CCN1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: QLTMJJAAHXGJMD-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 464.64, ALogP 4.54, HBA 9, HBD 2, PSA 82.1, QED 0.53
Compound (SMILES): COc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)ccc1Cl
InChIKey: MFWQXZZXOUIDTN-YGRLFVJLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in IL6-stimulated human ME180 cells expressing stably integrated beta-lactamase reporter gene under control of sis-inducible element by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 375.82, ALogP 2.49, HBA 7, HBD 2, PSA 115.19, QED 0.83
Compound (SMILES): C=CC(=O)NCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: KIRCCODEAPBPMW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin incubated for 2 to 90 mins by HTFR assay
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 459.55, ALogP 5.42, HBA 5, HBD 3, PSA 82.7, QED 0.18
Compound (SMILES): OCCN1CCN(c2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1
InChIKey: GVANUSPDJMCBIK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 357.85, ALogP 2.16, HBA 6, HBD 1, PSA 56.9, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: JUBMOVBFVJPSAO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) measured after 40 mins by Kinase Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.34, ALogP 4.6, HBA 6, HBD 3, PSA 105.24, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: OXZLRHPUSCOQNJ-YIPNQBBMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of [125I]-NDP-MSH from mouse MC3R expressed in HEK293 cells after 1 hr by gamma counting
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 847.78, ALogP 0.26, HBA 8, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccn[nH]4)cc3n2)C[C@H](C)O1
InChIKey: CCDCSUFMDNCKDI-BETUJISGSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant full length human N-terminal His6-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 400.51, ALogP 2.53, HBA 8, HBD 1, PSA 79.4, QED 0.72
Compound (SMILES): COc1cccc(/C=C/C(=O)c2cc(OC)c(OC)cc2O)c1
InChIKey: CANJBMPYVDHPTB-BQYQJAHWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in baculovirus-infected insect cells using Luciferin-ME EGE as substrate in presence of NADPH by P450-Glo luminescence assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 314.34, ALogP 3.31, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)NCCOc1ccc2oc(=O)ccc2c1
InChIKey: TXVQNFKIVJJNQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 92.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 483.35, ALogP 5.58, HBA 5, HBD 2, PSA 80.57, QED 0.25
Compound (SMILES): O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)Nc1ccn2ncc(/C=N\O)c2c1
InChIKey: HQCCZCGQNSJNDG-YSMPRRRNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 475.38, ALogP 3.99, HBA 7, HBD 2, PSA 85.47, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(/C=N/O)cnn3c2)CC1
InChIKey: CAAIZYOGVIMUEU-KOEQRZSOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 423.52, ALogP 3.13, HBA 8, HBD 1, PSA 74.83, QED 0.25
Compound (SMILES): CSc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1
InChIKey: YJKLTUUIJIUZDP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 309.32, ALogP 4.14, HBA 4, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN[C@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIKey: LWDJYEJRZVMWMH-BJLQDIEVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in HEK293T cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 396.36, ALogP 3.35, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): CCN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4C)cc(C(F)(F)F)c2)CC1
InChIKey: QIYCVICASXFGFF-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Lantha Screen Eu Kinase Activity Assay: The effects of compounds on the kinases DDR1 and DDR2 were assessed by using a Lantha Screen Eu kinase activity assay technology (Invitrogen, USA). Kinase reactions are performed in a 10 uL volume in low-volume 384-well plates. The kinases in reaction buffer consist of 50 mM HEPES pH 7.5, 0.01% BRU-35, 10 mM MgCl2, and 1 mM EGTA, the concentration of Fluorescein-Poly GAT substrate (Invitrogen, USA) in the assay is 100 nM. Kinase reactions were initiated with the addition of 100 nM ATP in the presence of serials of dilutions of compounds. The reactions were allowed to proceed for 1 h at room temperature before a 10 uL preparation of EDTA (20 mM) and Eu-labeled antibody (4 nM) in TR-FRET dilution buffer are added. The final concentration of antibody in the assay well is 2 nM, and the final concentration of EDTA is 10 mM. The plate is allowed to incubate at room temperature for one more hour before the TR-FRET emission ratios of 665 nm/340 nm were acquired on a PerkinElmer EnVision multilabel reader (Perkin-Elmer, Inc.). Data analysis and curve fitting were performed using GraphPad Prism4 software, resulting in the half maximal inhibitory concentration (IC50) shown in table 1. The functional assays of compounds on the kinase activities of c-kit and Abl were determined using the FRET-based Z'-Lyte assay system according to the manufacturer's instructions (Invitrogen, USA). Tyrosine 2 peptide was used as Abl substrate, and Ser/Thr 6 peptide was used as the substrate for c-kit. The reactions were carried out in 384-well plates in a 10 uL of reaction volume with appropriate amount of kinases in 50 mM HEPES (pH 7.5), 10 Mm MgCl2, 1 mM EGTA, and 0.01% Brij-35. The reactions were incubated 1 h at room temperature in the presence of 2 uM of substrate with 10 uM of ATP (for Abl1 assays) or 300 uM of ATP (kit assay) and in the presence of various concentrations of the compounds.
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 538.62, ALogP 5.01, HBA 6, HBD 1, PSA 64.6, QED 0.48
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(=O)n(C)n2)C3=O)ccc2c1COC2=O
InChIKey: AEQJLXICIKRMCT-IBGZPJMESA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 452.51, ALogP 1.31, HBA 8, HBD 1, PSA 104.97, QED 0.7
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)CCc2ccccc2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: MHGNPCZGYOTMGN-OTUNNCPPSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Antagonist activity at human mGlu3 receptor expressed in HEK cells assessed as reversal of DCG-4 inhibited forskolin-stimulated cAMP formation after 20 mins by HTRF assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 332.36, ALogP 0.24, HBA 4, HBD 4, PSA 129.72, QED 0.59
Compound (SMILES): CCC(=O)Nc1cc(Nc2n[nH]c3ccccc23)ccc1N(C)CCN(C)C
InChIKey: UGNJEJYIEUAIFO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant in human NCI-H1975 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.5, ALogP 3.65, HBA 5, HBD 3, PSA 76.29, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)S(=O)(=O)CC3)cc1
InChIKey: ZXADRTUZWSITDT-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 356.4, ALogP 2.14, HBA 5, HBD 2, PSA 88.4, QED 0.56
Compound (SMILES): CC(C)N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: BCUWRSBWUJESED-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electrical eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.49, ALogP 2.76, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3nc(C)ccc23)c2ccc(F)c(O)c21
InChIKey: CIIHIZKWQHRFRR-BGUDKVOASA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to recombinant human mineralocorticoid receptor expressed in baculovirus infected sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.43, ALogP 5.73, HBA 4, HBD 3, PSA 65.38, QED 0.46
Compound (SMILES): CC1(C)OCC(=O)Nc2cc(Nc3nc(NCC(F)(F)F)c4occc4n3)ccc21
InChIKey: IGRYEDIMNMEBBU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.38, ALogP 4.14, HBA 7, HBD 3, PSA 101.31, QED 0.58
Compound (SMILES): CC(C)C(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: VTJHGMZHVOXJPG-QGZVFWFLSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK (unknown origin)
Measurement: IC50 = 1154 nM (pChEMBL 5.940000057220459)
Descriptors: MW 569.56, ALogP 5.15, HBA 7, HBD 2, PSA 118.51, QED 0.32
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2cccc2CN(C)C)cc1)c1ccccc1
InChIKey: WNMAXXDDBQOLPI-DQSJHHFOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human GST-tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus expression system preincubated for 10 mins followed by FAM-labeled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 492.58, ALogP 5.26, HBA 6, HBD 2, PSA 75.6, QED 0.27
Compound (SMILES): Cc1ccc(CN2CCC(Nc3nc(Oc4c(C)cc(/C=C/C#N)cc4C)c4sccc4n3)CC2)cc1
InChIKey: UPOLOQZPGHKPJO-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase F227L/V106A double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 509.68, ALogP 7.02, HBA 7, HBD 1, PSA 74.07, QED 0.27
Compound (SMILES): CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccccc2)C1
InChIKey: VZAFGXCWAWRULT-UONOGXRCSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Binding affinity to human partial length GCN5 expressed in bacterial expression system by BROMOscan method
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 377.29, ALogP 2.44, HBA 5, HBD 1, PSA 50.16, QED 0.89
Compound (SMILES): Cc1cccc2c(=O)[nH]c(CCC(=O)Nc3ccc(C(=O)Nc4cccc5cccnc45)cc3)nc12
InChIKey: VADYPHREEXKWAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PARP1 expressed in Baculovirus infected Sf9 cells using TACS-Sapphire as substrate measured after 1 hr by colorimetric assay
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 477.52, ALogP 4.6, HBA 5, HBD 3, PSA 116.84, QED 0.33
Compound (SMILES): Oc1cccc(C2C[C@H]3CC[C@H](C2)N3Cc2c(F)cccc2F)c1
InChIKey: XKWYPLMVLXFFCD-HZPDHXFCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DPN from guinea pig kappa opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 329.39, ALogP 4.58, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCc1cc2ccc1CCOC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(c1)CN(C)C(=O)[C@@H]2Nc1cccc(C(N)=O)c1
InChIKey: KZSYSYPLRUUKEU-MUUNZHRXSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor activated recombinant human coagulation factor 7a expressed in hamster BHK cells using S2288 as substrate pretreated for 15 mins with substrate followed by enzyme and tissue factor addition measured for 60 mins
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 592.72, ALogP 4.45, HBA 7, HBD 3, PSA 147.9, QED 0.38
Compound (SMILES): O=[N+]([O-])c1cc(Nc2nc(-c3ccccc3)nc3ccccc23)ccc1O
InChIKey: HUILBFJFGUWXGF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 358.36, ALogP 4.65, HBA 6, HBD 2, PSA 101.18, QED 0.31
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O
InChIKey: IVZKZONQVYTCKC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human Carbonic anhydrase 9 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 402.5, ALogP 2.37, HBA 6, HBD 1, PSA 106.25, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1ccc(S(N)(=O)=O)cc1)CC2
InChIKey: SBTZWOUSCGFJJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 452.53, ALogP 3.14, HBA 5, HBD 1, PSA 98.93, QED 0.64
Compound (SMILES): CN(C)c1ccc(C(=O)N(CCCCCC(=O)NO)CC(=O)NCc2ccccc2)cc1
InChIKey: LLBWUNKGCADDKQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 50815.94 nM (pChEMBL 4.289999961853027)
Descriptors: MW 440.54, ALogP 2.58, HBA 5, HBD 3, PSA 101.98, QED 0.27
Compound (SMILES): CCC[N+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54.[Br-]
InChIKey: ODEPLBNGMGYWQT-YRDDRJARSA-M
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in HEK293 cells assessed as inhibition of glycine-induced current at -50mV holding potential by whole cell patch-clamp method
Measurement: IC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 377.51, ALogP 3.02, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CCN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: ALODLRYLTVWWDS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 366.46, ALogP 3.59, HBA 4, HBD 0, PSA 49.85, QED 0.5
Compound (SMILES): O=C(O)C1CCC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)OC1
InChIKey: IJJJIHLGDRRLBO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.46, ALogP 4.49, HBA 5, HBD 2, PSA 91.34, QED 0.6