lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1c1cc(F)ccc1OC.Cl
InChIKey: AFOBSLRUWBFFIX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D3 receptor (unknown origin) measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 468.64, ALogP 5.63, HBA 6, HBD 0, PSA 43.18, QED 0.25
Compound (SMILES): N#CN1CCC(NC(=O)Nc2cccc(Cc3ccccc3)c2)C1
InChIKey: ZLVROHQQCMMBIY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Kinetic Assay/Biochemical Fluorescence Intensity Assay: USP30 Biochemical Fluorescence Intensity Kinetic Assay.Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. USP30 CD (Boston Biochem E-582 or 57-517, #64-0057-050 Ubiquigent) was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0, 0.0005, 0.001, 0.005, and 0.01 μl/well. Buffer was optimised for optimal temperature, pH, reducing agent, salts, time of incubation, and detergent. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555, Boston Biochem) at a final concentration of 100 nM. Reactions were incubated at room temperature and read every 2 min for 120 min. Readings were performed on a Pherastar Plus (BMG Labtech). Excitation 487 nm; λ Emission 535 nm.USP30 Biochemical Fluorescence Intensity IC50 AssayDilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; 2 Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 320.4, ALogP 2.95, HBA 3, HBD 2, PSA 68.16, QED 0.85
Compound (SMILES): CCOc1c(Cl)cc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1Cl
InChIKey: CSCGMTDVIBYMPG-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P18911
Assay: Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 379.2, ALogP 4.81, HBA 5, HBD 1, PSA 85.45, QED 0.69
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: OPLQYRCTXZTPJY-MDPBOFDDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 4237.07
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1
InChIKey: QYIMXVFZSAMMCO-VAWYXSNFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase9 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 421.52, ALogP 4.31, HBA 6, HBD 1, PSA 63.69, QED 0.6
Compound (SMILES): COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@@H]5C)cc4)CC3)nn12
InChIKey: RSMYFSPOTCDHHJ-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain 2 (44 to 460 residues) N433A mutant (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 479.59, ALogP 2.06, HBA 9, HBD 0, PSA 88.33, QED 0.51
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(NCc3ccc(F)cc3)cc2)cc1
InChIKey: DGMAZLYSMDRMCJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 451.5, ALogP 7.09, HBA 4, HBD 1, PSA 51.47, QED 0.27
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cn(CCCCCCCCCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12
InChIKey: NWGYXMLOFWWVMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 160.9 nM (pChEMBL 6.789999961853027)
Descriptors: MW 557.65, ALogP 6.58, HBA 9, HBD 0, PSA 109.59, QED 0.1
Compound (SMILES): COc1ccc(COC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1
InChIKey: GEULRCAVYVOGLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 366.46, ALogP 3.93, HBA 4, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccc(C)nn3)c2=O)nn2c(C(=O)NC3CC3)cnc12
InChIKey: AORBLNJOGFVBHI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as decrease in IFNalpha/IL2-induced STAT phosphorylation preincubated for 1 hr followed by IFNalpha/IL2 stimulation and measured after 15 mins by fluorescence assay
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 431.46, ALogP 1.66, HBA 10, HBD 3, PSA 131.13, QED 0.42
Compound (SMILES): Oc1ccc(CNC2CCN(Cc3ccccc3)CC2)c(O)c1
InChIKey: DWFUTZFPGPEXNL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using as 7-Methoxycoumarin-4-acetyl-[Asn670, Leu671]-Amyloid beta/A4 precursor protein 770 fragment 667-676-(2,4-dinitrophenyl) Lys-Arg-Arg amide trifluoroacetate salt as substrate incubated for 2 hrs by FRET based florescence assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 312.41, ALogP 2.85, HBA 4, HBD 3, PSA 55.73, QED 0.79
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncccc1F)c1csc(CCNCCc2nc3cc(F)ccc3[nH]2)n1
InChIKey: DEELMEYKQLQFIQ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 442.5, ALogP 3, HBA 6, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): Oc1ccc(-c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cc2)cn1
InChIKey: FLJQPWRPPBTVIK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 355.32, ALogP 5.02, HBA 3, HBD 2, PSA 61.8, QED 0.53
Compound (SMILES): O=C(O)c1ccc(COc2ccccc2)cc1
InChIKey: GRBUVHSYBRTCIB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human Gal4-DBD fused RXRalpha LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 228.25, ALogP 2.96, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5ccccc5[nH]4)cn3)cn2)CC1
InChIKey: OFNQWTBYWOSMLZ-UWUNEBHHSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 428.49, ALogP 5.1, HBA 5, HBD 2, PSA 100.99, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cc(-c2ccccc2)ccn1
InChIKey: LPSFTIULMCSKFA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Allosteric modulator activity at CB1 receptor in mouse cerebellar membranes assessed as suppression of 100 nM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.78, ALogP 5.05, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)C[C@@H]1C[C@H]1c1cccc(Cl)c1Cl.Cl
InChIKey: JEMQTHDWBCYAAO-LMIIKYDLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D3 receptor (unknown origin) measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 510.51, ALogP 7.08, HBA 3, HBD 1, PSA 45.23, QED 0.26
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3ncccn3)CC2)c1
InChIKey: FAUOIWKXVZMERY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 311.39, ALogP 1.55, HBA 5, HBD 1, PSA 61.36, QED 0.93
Compound (SMILES): O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2C1=O
InChIKey: VHQVOTINPRYDAO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in insect cells incubated for 30 mins in presence of ATP by HTRF kinase assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 543.62, ALogP 4.4, HBA 7, HBD 3, PSA 97.8, QED 0.33
Compound (SMILES): COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2[nH]1)C(C)C
InChIKey: IAPYABXXGAYTTD-ZYADHFCISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 777.93, ALogP 7, HBA 8, HBD 5, PSA 186.67, QED 0.09
Compound (SMILES): CCCNNC(=O)c1cccc(CNCCc2c(C)[nH]c3ccccc23)c1.O=C(O)C(F)(F)F
InChIKey: ZOMRKQFCDNFUKK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 1674 nM (pChEMBL 5.78000020980835)
Descriptors: MW 364.49, ALogP 3.45, HBA 3, HBD 4, PSA 68.95, QED 0.35
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc(Br)cc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: FZSUWIXCCPYYTK-AUEPDCJTSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.38, ALogP 2.22, HBA 5, HBD 2, PSA 121.93, QED 0.49
Compound (SMILES): FCCOc1cccc(-c2cn([C@@H]3CN4CCC3CC4)nn2)c1
InChIKey: GSEMJTPMJBMBRO-QGZVFWFLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from human alpha7 nAChR transfected in human SH-SY5Y cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 74.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 316.38, ALogP 2.56, HBA 5, HBD 0, PSA 43.18, QED 0.85
Compound (SMILES): Cc1cc(CSCc2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)nn1C
InChIKey: GMZVNHFKWDLAJN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal GST-tagged-Mcl1 (E171 to G327) (unknown origin) expressed in Escherichia coli using HyLite Fluor 647-labeled Bim peptide C as substrate incubated for 120 to 180 mins by TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 593.75, ALogP 7.22, HBA 7, HBD 2, PSA 97.96, QED 0.15
Compound (SMILES): CN(C(=O)Nc1cn2ccccc2n1)[C@@H]1CCN(C#N)C1
InChIKey: CZYRXBURHBTUFL-LLVKDONJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 284.32, ALogP 1.35, HBA 5, HBD 1, PSA 76.67, QED 0.84
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccccc5C)CC4)cc3)[nH]c2c1=O
InChIKey: XUTGEORVTLRZAL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human A1 adenosine receptor expressed in CHO cell membranes measured after 90 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 508.6, ALogP 2.31, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): O=c1[nH]/c(=N/OCc2ccc3ccccc3c2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: LCUHCXJLQXRNMU-VBSBHUPXSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human MDA-MB-231 cell membranes using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki = 6.29 nM (pChEMBL 8.199999809265137)
Descriptors: MW 557.39, ALogP 0.32, HBA 10, HBD 6, PSA 213.13, QED 0.16
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: KLUHDZWPAPUVIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 418.88, ALogP 0.54, HBA 6, HBD 3, PSA 143.63, QED 0.62
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NTQLSJGSTCMHOU-NVJADKKVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of 2 nM [3H]UR-PI294 from human H3R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 263.39, ALogP 1.73, HBA 5, HBD 2, PSA 53.08, QED 0.87
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(-c3ccncc3Cl)cc2)C1
InChIKey: SFYBOLDZCPBPKD-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 326.79, ALogP 2.69, HBA 4, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccc(OCCCCCCN2CCCC2)cc1)c1ccccc1O
InChIKey: QBQGJVIEKYYGBJ-DTQAZKPQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 393.53, ALogP 5.32, HBA 4, HBD 1, PSA 49.77, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: CLLGHLBOKBGPOO-XFBORKSJSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 3734.22
Compound (SMILES): CC(C)N1C(=O)COc2ccc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)cc21
InChIKey: RPUTVWSAKNSGLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) using Ulight-4E-BP1 as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.5, ALogP 4.43, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nc4c(N5CCOCC5)nccn34)ccc2N1
InChIKey: XGMDENYCSCSWDX-UHFFFAOYSA-N
Target: GRIA1/CACNG2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y698
Assay: Negative allosteric modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux at 100 uM by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 429.46, ALogP 3.53, HBA 6, HBD 1, PSA 71.76, QED 0.54
Compound (SMILES): O=S(=O)(N[C@H]1C=C[C@@H](O)[C@@H](CO)O1)c1ccc(O)cc1
InChIKey: KAFRAVCUIRHYFC-IJLUTSLNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 4025 nM (pChEMBL 5.389999866485596)
Descriptors: MW 301.32, ALogP -0.7, HBA 6, HBD 4, PSA 116.09, QED 0.55
Compound (SMILES): COc1ccc(N2CCN(CCCCCCN3C(=O)c4cccc5cccc3c45)CC2)cc1
InChIKey: XPJNHBUTMFYRJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 1927 nM (pChEMBL 5.710000038146973)
Descriptors: MW 443.59, ALogP 5.19, HBA 4, HBD 0, PSA 36.02, QED 0.43
Compound (SMILES): CCCCCCC(Sc1nc2ccc(NCc3ccc(C(F)(F)F)cc3)cc2s1)C(=O)O
InChIKey: ZYBOERMXPJUKQI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Partial agonist activity at Gal4-fused PPARdelta LBD (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.59, ALogP 7.44, HBA 5, HBD 2, PSA 62.22, QED 0.22
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: VUVGEYBNLLGGBG-MVPSLEAZSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes by two electrode voltage-clamp assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1622.85
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DUFALFUKSDKXCW-FBBMDGLLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 811, ALogP 3.49, HBA 9, HBD 7, PSA 215.3, QED 0.09
Compound (SMILES): COc1ccccc1-c1ccc(Nc2cc(=O)n(O)c(=O)n2C)cc1
InChIKey: DJVWZGKDOOLMQH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in RNA 5'-end directed cleavage using HTS3 substrate
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.35, ALogP 2.2, HBA 7, HBD 2, PSA 85.49, QED 0.71
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(NCc4ccccn4)nc3)c(O)cc2Br)C1=O
InChIKey: ZIUUOOWHPNTEQV-GXHLCREISA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with mock Sendai virus and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 528.39, ALogP 4.2, HBA 9, HBD 2, PSA 117.54, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1cn(-c2cc(C)[nH]n2)c2nc(N[C@@H](C)c3ccc(F)cn3)ccc12
InChIKey: UDOCNBYJBDSRQS-ZDUSSCGKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK expressed in HEK293 cells assessed as reduction in ALK autophosphorylation at Tyr1604 residue incubated for 60 mins by sandwich ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 428.49, ALogP 3.56, HBA 7, HBD 2, PSA 105.56, QED 0.49
Compound (SMILES): O=C([S-])N1CCN(c2ccc(F)cc2)CC1.[Na+]
InChIKey: SCQODYPQOBEUPC-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 240.3, ALogP 2, HBA 2, HBD 1, PSA 23.55, QED 0.76
Compound (SMILES): Cn1c(C(=O)NC2(c3ccc(C(C(=O)O)c4cccnc4)cc3)COC2)cc2c(Cl)c(Cl)ccc21
InChIKey: LHTXTAIWLHZCIX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 expressed in Escherichia coli using isocitrate as substrate incubated for 30 mins followed by substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.38, ALogP 4.75, HBA 5, HBD 2, PSA 93.45, QED 0.39
Compound (SMILES): NC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1
InChIKey: LJVIXSBCXLHRRM-GOEBONIOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 68.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 393.85, ALogP 1.57, HBA 4, HBD 2, PSA 123.56, QED 0.82
Compound (SMILES): COCC(=O)NC1CCCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: JZPCEGXIWMLQQJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 498.61, ALogP 1.29, HBA 11, HBD 2, PSA 131.62, QED 0.49
Compound (SMILES): Cc1cc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)ccc1-c1cnn(C)c1
InChIKey: ILDDTQOAULOQBC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells using tryptophan as substrate measured after 48 hrs in presence of INF gamma microplate reader analysis
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 427.53, ALogP 5.22, HBA 5, HBD 0, PSA 38.88, QED 0.45
Compound (SMILES): CCc1cc(F)c2nc(N3CCC(N[C@H]4CCCOC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: NWDCTXUFRKENTN-IBGZPJMESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at GAL4-VP16-fused DOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migration preincubated for 30 mins followed by agonist addition and measured after 3 hrs by PathHunter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.54, ALogP 4.03, HBA 7, HBD 1, PSA 76.31, QED 0.64
Compound (SMILES): CCOC1Cc2ccccc2[C@]2(CC[C@@H](N(C)CC3CCCCC3)CC2)O1
InChIKey: IKMGBUAQTLFZNA-UCWUDVSLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 371.57, ALogP 5.27, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC
InChIKey: AUOSKLDNVNGKRR-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to biotinylated human GAK (13 to 338 residues) expressed in Escherichia coli incubated for 1.5 hrs by fluorescent tracer dependent TR-FRET based competitive ligand binding displacement assay
Measurement: Kd = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 389.25, ALogP 4.77, HBA 5, HBD 1, PSA 52.61, QED 0.68
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3ccccc3F)cc2)nc2ccccc21
InChIKey: FIEMDEZNYAGQQO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 252.9 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.47, ALogP 5.62, HBA 3, HBD 2, PSA 58.95, QED 0.44
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2ccccc2-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1
InChIKey: HSZRZXUTUZZOTH-UHFFFAOYSA-N
Target: Estradiol 17-beta-dehydrogenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51658
Assay: Inhibition of mouse liver homogenate 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 514.51, ALogP 5.44, HBA 6, HBD 2, PSA 107.26, QED 0.26
Compound (SMILES): C[C@@H]1CN(c2ccc3nc(-c4c(N[C@@H](C)c5ncccn5)c5nn(C)cc5[nH]c4=O)[nH]c3c2)C[C@H](C)O1
InChIKey: GLWOTLDNVFBPKX-XHSDSOJGSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild-type FGFR3 (unknown origin) expressed in mouse NIH/3T3 cells overexpressing wild type FGFR3-TACC3 assessed as inhibition of cell proliferation measured after 72 hrs by celltiter-glo assay
Measurement: IC50 = 11.14 nM (pChEMBL 7.949999809265137)
Descriptors: MW 499.58, ALogP 3.38, HBA 9, HBD 3, PSA 129.64, QED 0.34
Compound (SMILES): Fc1cccc2c1SC(=S)N1CCCN=C21
InChIKey: QJICPVISGOAFSU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC3 (1 to 428 residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.34, ALogP 2.67, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): CC[C@H](Nc1nc(N)nc(C)c1C#N)c1nc2cccc(CCCCCC(=O)NO)c2c(=O)n1-c1ccccc1
InChIKey: TZFMCSSETKBUSI-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 540.63, ALogP 4.11, HBA 10, HBD 4, PSA 171.84, QED 0.12
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: WBSSOBSWFBPLRN-YQHIUKHBSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 2877.51
Compound (SMILES): CN(C)CC(C)(C)Cn1nc(-c2ccc3nc(OC4CC4)ccc3c2)c2c(N)ncnc21
InChIKey: ULEWURLSYSOHEP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 431.54, ALogP 3.75, HBA 8, HBD 1, PSA 94.98, QED 0.48
Compound (SMILES): Cc1c(Cl)ccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
InChIKey: HAJMGMXAZZMTQV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Activation of human Gal4-fused RXRgamma LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 358.25, ALogP 4.32, HBA 5, HBD 2, PSA 75.11, QED 0.47
Compound (SMILES): N=C(N)NCCCCNC(=O)[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)NC3CCCCC3)C(=O)N1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OYDZYOXSRLAULW-MDCYEDDYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using Tos-Gly-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 810.04, ALogP 0.75, HBA 9, HBD 9, PSA 242.98, QED 0.09
Compound (SMILES): COc1ccccc1CCN1CCN(CCc2ccccc2OC)CC1.Cl.Cl
InChIKey: UKAODKQJGLYWTJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatal synaptosomes assessed as reduction in [3H]DA uptake preincubated for 5 mins followed by [3H]DA addition measured after 10 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 354.49, ALogP 3.11, HBA 4, HBD 0, PSA 24.94, QED 0.73
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UDFKASJOSSYSOL-ASNOGBRRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 0.1288 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1823.09
Compound (SMILES): N#CCC(=O)N1CCC[C@H](n2c(=O)[nH]c3cnc(Nc4cc(Cl)c[nH]c4=O)nc32)C1
InChIKey: MLTZBRYVCVDXSL-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 (866 to 1154 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.84, ALogP 1.28, HBA 8, HBD 3, PSA 152.56, QED 0.57
Compound (SMILES): Cc1sc(-c2ccccc2Cl)cc1C(=O)N[C@@H](CN)c1ccccc1
InChIKey: GEDDMFGBKRREEU-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by QPatch assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 370.91, ALogP 4.81, HBA 3, HBD 2, PSA 55.12, QED 0.68
Compound (SMILES): C[C@H]1COC(c2ccc(N)nc2)CN1CCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: QFHMBWDXZWRJJD-BJQOMGFOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D4.4 receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 410.52, ALogP 3.17, HBA 6, HBD 2, PSA 89.71, QED 0.68
Compound (SMILES): NC[C@@H]1CC[C@@H](c2cccnc2)O1
InChIKey: BZSFZSCNTDEVRV-UWVGGRQHSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes assessed as reduction in CYP2A6-mediated nicotine oxidase activity using [3H]-nicotine in presence of NADPH-generating system incubated for 20 mins by TLC/radiometric assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 178.24, ALogP 1.26, HBA 3, HBD 1, PSA 48.14, QED 0.74
Compound (SMILES): Clc1ccc(Nc2cn[nH]n2)cc1
InChIKey: IUTZKZLVPUPHDA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli BL21 cells assessed as reduction in L-kynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 194.62, ALogP 2.2, HBA 3, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): O=C(Nc1cc(-c2cn(CCNc3c4c(nc5ccccc35)CCCC4)nn2)ccn1)Nc1cccc2c1[C@@H]1CCCCN1C2=O
InChIKey: BNBWNJAILLASJW-PMERELPUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using ATCh as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by Ellman method
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 613.73, ALogP 6.2, HBA 8, HBD 3, PSA 129.96, QED 0.2
Compound (SMILES): CCCCN(C)C(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1
InChIKey: DUDLUGRLTVPTNX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell membranes after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 325.46, ALogP 3.62, HBA 2, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)C(c4cc(F)ccc4F)N4Cc5ccccc5C4=O)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIKey: RNUUQLALKWVVSI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 696.73, ALogP 6.86, HBA 8, HBD 2, PSA 108.92, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: DPQSATBZICHWSO-WFYQZXEFSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 3648.13
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)c(C#N)c3)sc2n1
InChIKey: RNSWBPGWVLHLPP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.57, ALogP 2.37, HBA 8, HBD 3, PSA 119.96, QED 0.55
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: CLZRGXQPCQFFTL-NHPFZIKMSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human MOLT4 cells by ELISA
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 570.69, ALogP 0.9, HBA 8, HBD 3, PSA 138.6, QED 0.22
Compound (SMILES): CN(C)c1cccc(S(=O)(=O)[N-][N+](=O)[O-])c1.[Ag+]
InChIKey: LKIRSIZUAYGAIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 244.25, ALogP 1.01, HBA 5, HBD 0, PSA 94.62, QED 0.58
Compound (SMILES): CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCCCC3)c12
InChIKey: PQGCMFVNJWTUFH-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 380.44, ALogP 3.86, HBA 5, HBD 3, PSA 85.94, QED 0.64
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CN)cc4)no3)n2)cc1
InChIKey: BLHDWFGAYUVFER-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full-length ATM (unknown origin) using DPSVEPPLSQETFSDKKK peptide as substrate measured after 24 hrs in presence of [gamma-33P] ATP by microbeta liquid scintillation counting analysis
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 449.54, ALogP 3.69, HBA 8, HBD 2, PSA 137.99, QED 0.45
Compound (SMILES): O=C(C1CCN(c2ccncn2)CC1)N1N=CC[C@H]1c1ccccc1
InChIKey: KLFSRAKMCCCTNJ-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necroptosis measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 335.41, ALogP 2.65, HBA 5, HBD 0, PSA 61.69, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: FPVGSKXEQWTCIY-CABCVRRESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Allosteric modulator activity at CB1 receptor in mouse cerebellar membranes assessed as suppression of 100 nM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.76, ALogP 4.02, HBA 1, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)CC(C)(Nc3cncnc3)C4)cc(C(F)(F)F)c2)cn1
InChIKey: AGAQCQMTPLEUNB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged human TrkA expressed in baculovirus expression system using Tyr1 peptide as substrate after 1.5 hrs by FRET-based Z-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.51, ALogP 5.21, HBA 6, HBD 2, PSA 84.73, QED 0.4
Compound (SMILES): COc1cccc(C=O)c1OCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: QDPVNCKQVAYUAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 435.44, ALogP 3.25, HBA 9, HBD 0, PSA 105.68, QED 0.21
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(NCc3ccc(C(=O)NO)cn3)c2c(=O)n1-c1ccccc1
InChIKey: NNCNCNUUHFTRQN-FQEVSTJZSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal GST-tagged and C-terminal His-tagged HDAC4 expressed in baculovirus infected insect cells using fluorogenic HDAC class2a as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 562.59, ALogP 3.74, HBA 11, HBD 5, PSA 175.63, QED 0.13
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1O
InChIKey: XNLHNIZYIXKWRI-ZSQFBXSQSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 782.76, ALogP 2.78, HBA 12, HBD 7, PSA 288.41, QED 0.03
Compound (SMILES): NCc1ccc(S(=O)(=O)c2ccc3ccccc3c2)s1
InChIKey: FVQPEULHYZRWQL-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 3 hrs followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 303.41, ALogP 3.19, HBA 4, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): CNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(F)F)O[C@@H]2S1
InChIKey: NXPIDVOWIZXECG-RLZVPWTLSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 254.26, ALogP -0.61, HBA 6, HBD 3, PSA 74.08, QED 0.58
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2cccc3c2n(c1=O)C(c1cncs1)CO3
InChIKey: LUKFRKCXECDSCL-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of recombinant human HIF-PHD1 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 387.37, ALogP 0.96, HBA 8, HBD 3, PSA 130.75, QED 0.61
Compound (SMILES): C[C@H](O)CNC(=O)c1cnccc1Nc1cc(-c2ccc(F)cc2F)nc2[nH]ccc12
InChIKey: ASWDQBUFMSYJKG-LBPRGKRZSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) using fluorescein-labeled peptide substrate incubated for 90 mins by TR-FRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 423.42, ALogP 3.76, HBA 5, HBD 4, PSA 102.93, QED 0.38
Compound (SMILES): O=C(OCCCc1ccccc1)N(c1ccccc1)C1CN2CCC1CC2
InChIKey: BDKHSETYUSIWLB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 364.49, ALogP 4.36, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC1=C(CC(=O)NCc2cc(Cl)ccc2CN)C(=O)N(NCc2cccc(C(=O)O)c2)CC1
InChIKey: YWILLTRBAXHNHO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human trypsin 1 using S-2222 as substrate preincubated for 300 secs followed by substrate addition measured after 40 mins
Measurement: Ki > 5400 nM (pChEMBL 5.26800012588501)
Descriptors: MW 470.96, ALogP 2.76, HBA 5, HBD 4, PSA 124.76, QED 0.45
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(C2CCN(Cc4ccccc4)CC2)C3)n(C)c1=O
InChIKey: AAMNASYCNXHMJG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from A1 receptor in rat brain cortex membranes by liquid scintillation counting method
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 408.51, ALogP 0.91, HBA 8, HBD 0, PSA 68.3, QED 0.64
Compound (SMILES): Cl.NOC(CCc1cccc(Cl)c1)c1ccccc1
InChIKey: JNKDKXFKIGSBNH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R0V5
Assay: Inhibition of mouse IDO2 expressed in human T-REx cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 261.75, ALogP 3.9, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(NN)nc3)c(O)cc2Br)C1=O
InChIKey: SPPNNVGXCROBEE-DXNYSGJVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with mock Sendai virus and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 452.29, ALogP 2.48, HBA 9, HBD 3, PSA 130.67, QED 0.36