lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1nccc(-c2ccc(=O)n(C)c2)n1
InChIKey: PQBQKVXKGINKRJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 230.27, ALogP 0.91, HBA 5, HBD 0, PSA 51.02, QED 0.77
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4cc5c(nn4)OCCS5)CO3)c2c1
InChIKey: NAIYBWHMNBAOOG-CRBHIJCRSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 488.54, ALogP 2.61, HBA 10, HBD 2, PSA 107.85, QED 0.52
Compound (SMILES): COCCCC/C(=N\OCCN)c1ccc(Br)c(F)c1
InChIKey: DSBSFXRVVMCVOG-NBVRZTHBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT in HEK293 cells by Topcount scintillation analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 347.23, ALogP 3.08, HBA 4, HBD 1, PSA 56.84, QED 0.42
Compound (SMILES): CC(=O)N1CCN(c2ccc(C(C)Nc3ccc(OCc4ccc(C(F)(F)F)nc4)nn3)cc2)CC1
InChIKey: JRWYPOPSURFOND-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX using LPC as substrate incubated for 2 hrs by RapidFire autosampler system
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 500.53, ALogP 4.31, HBA 7, HBD 1, PSA 83.48, QED 0.52
Compound (SMILES): O=C1NCc2sccc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC1C23
InChIKey: HMRIVVIJEQLJHN-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 423.47, ALogP 2.03, HBA 7, HBD 2, PSA 78.32, QED 0.78
Compound (SMILES): CCn1ncc(Nc2ccc(CN)cc2)c(Cl)c1=O
InChIKey: LYMIUODDCXRSOF-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 278.74, ALogP 2.12, HBA 5, HBD 2, PSA 72.94, QED 0.9
Compound (SMILES): COc1cccc(N2CCN(CCCn3c(=O)oc4ccccc4c3=O)CC2)c1
InChIKey: UPGZZLLXVCXVNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 395.46, ALogP 2.18, HBA 7, HBD 0, PSA 67.92, QED 0.64
Compound (SMILES): CC1(C)CC(n2nnc3cc(-c4ccc(-c5nccs5)cc4O)nnc32)CC(C)(C)N1
InChIKey: DXNAKRLUCGVJEU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by ELISA-based MSD electrochemiluminescence assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 435.56, ALogP 4.2, HBA 9, HBD 2, PSA 101.64, QED 0.5
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3nnn[nH]3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: KLSZNQQLGIRFGP-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 477.41, ALogP 4.5, HBA 7, HBD 2, PSA 122.47, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccccc2)cc1F
InChIKey: AMRQZLOSBIGVDN-APWZRJJASA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by automated voltage clamp electrophysiology
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 528.5, ALogP 4.35, HBA 6, HBD 1, PSA 84.42, QED 0.46
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)N2CCC[C@@H](OC)C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: YILOYOGEUIDELY-WBKCPQTRSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human proteasome subunit beta-5i chymotrypsin like activity using SUC-ANW-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 594.71, ALogP 2.02, HBA 7, HBD 3, PSA 138.6, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Nc3ccnc(-c4cc(F)ccc4F)c3)ccn2)cc1
InChIKey: QDFZWJGIFBXFLG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 225.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 437.47, ALogP 5.24, HBA 5, HBD 1, PSA 71.95, QED 0.46
Compound (SMILES): Fc1ccc(F)c(-c2cc(Nc3ccnc4ccccc34)ccn2)c1
InChIKey: YFUBIZQBUUEVQR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 20.12 nM (pChEMBL 7.699999809265137)
Descriptors: MW 333.34, ALogP 5.32, HBA 3, HBD 1, PSA 37.81, QED 0.55
Compound (SMILES): N#Cc1cc(F)cc(Cc2ccnc(N3CCc4c(C(N)=O)cccc43)c2)c1
InChIKey: YVRLQGJOQFPKMH-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 372.4, ALogP 3.48, HBA 4, HBD 1, PSA 83.01, QED 0.76
Compound (SMILES): COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3cccc4ccccc34)[C@@H]1CO2
InChIKey: GISMRNMZGNYAEU-AOYPEHQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 446.55, ALogP 4.19, HBA 5, HBD 1, PSA 60.03, QED 0.55
Compound (SMILES): NC[C@H](NC(=O)c1cc2ccc(Cl)cc2[nH]1)c1ncc(CO)s1
InChIKey: WCAHCXMCMAIQLR-ZDUSSCGKSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 350.83, ALogP 2.2, HBA 5, HBD 4, PSA 104.03, QED 0.57
Compound (SMILES): COc1ccc2c(=O)c(/C=C/c3cc(OC)c(OC)c(OC)c3)coc2c1
InChIKey: QDEKIAWDDOKEED-AATRIKPKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins measuring increase in emission signal at 400 nm multimode plate reader assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 368.39, ALogP 4, HBA 6, HBD 0, PSA 67.13, QED 0.66
Compound (SMILES): Cc1cccc(F)c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIKey: AURDXVZCKOOXRQ-YPMHNXCESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 17.16 nM (pChEMBL 7.760000228881836)
Descriptors: MW 344.39, ALogP 4.71, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3ccc(F)cc3F)CC1)C2
InChIKey: XXNLETSGRFDIFL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 8.33 nM (pChEMBL 8.079999923706055)
Descriptors: MW 433.47, ALogP 4.73, HBA 4, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): C=CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)n(N)c23)CC1
InChIKey: WNFOHBOJEDUNQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 470.53, ALogP 3.3, HBA 7, HBD 2, PSA 120.88, QED 0.33
Compound (SMILES): O=C(Cc1cccnc1)Nc1cccc2[nH]c(=S)oc12
InChIKey: NLRZOBILDDNOIK-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 156000 nM (pChEMBL 3.809999942779541)
Descriptors: MW 285.33, ALogP 3.07, HBA 4, HBD 2, PSA 70.92, QED 0.73
Compound (SMILES): CNC(=O)c1cc(-n2ncc3cc(Nc4c(F)cccc4Cl)ncc32)cs1
InChIKey: YFZJFPUOKUFWQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 401.85, ALogP 4.38, HBA 6, HBD 2, PSA 71.84, QED 0.53
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCCOC/C=C\COc3cccc2c3)cc1OC
InChIKey: KSVMHCAVVOAVDP-ZCBFIPOHSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 785.98, ALogP 8.42, HBA 10, HBD 0, PSA 111.22, QED 0.16
Compound (SMILES): CC(C)C(NC(=O)C(C)n1cccc(NC(=O)OC(C)(C)C)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: MMXQKZYOJDGVRM-UHFFFAOYSA-N
Target: Probable periplasmic serine endoprotease DegP-like (SINGLE PROTEIN), Chlamydia trachomatis
UniProt: P18584
Assay: Inhibition of recombinant ctHtrA serine protease using MeOCoum-ENLHLPLPI1F-D as substrate pretreated for 10 min followed by substrate addition and measured after 30 minutes
Measurement: IC50 = 76980 nM (pChEMBL 4.110000133514404)
Descriptors: MW 569.6, ALogP 6.21, HBA 8, HBD 2, PSA 124.96, QED 0.28
Compound (SMILES): C=CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(OC)cc5)cc4)[nH]c23)C1
InChIKey: DWIOSNYCLYYCBO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 471.52, ALogP 3.73, HBA 6, HBD 2, PSA 114.95, QED 0.4
Compound (SMILES): COc1ccc2occ(/C=C/c3ccc(Cl)cc3)c(=O)c2c1
InChIKey: DZMFEQSSMVBMGO-GORDUTHDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins measuring increase in emission signal at 400 nm multimode plate reader assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 312.75, ALogP 4.63, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): NCCCCCC1(C(=O)O)CCCCCP1(=O)O.O=C(O)C(F)(F)F
InChIKey: QMULMHHDRFZRDX-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 277.3, ALogP 2.17, HBA 3, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): CCC(=O)/C=C/c1cccc(O)c1O
InChIKey: RSTWGFOJLFDBRO-VOTSOKGWSA-N
Target: Islet amyloid polypeptide (SINGLE PROTEIN), Homo sapiens
UniProt: P10997
Assay: Inhibition of islet amyloid polypeptide (unknown origin) aggregation after 24 hrs by thioflavin T based fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 192.21, ALogP 2.09, HBA 3, HBD 2, PSA 57.53, QED 0.57
Compound (SMILES): Cc1cc2c(NC(=O)c3ccno3)cccc2n1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCC2
InChIKey: HBKSCJRHIWDNRL-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 241.4 nM (pChEMBL 6.619999885559082)
Descriptors: MW 508.35
Compound (SMILES): CCCNC(=O)Nc1ccc(C(=O)/C=C/c2cc(C)c(OC)c(C)c2)cc1
InChIKey: YXDKOMLVUSTTHB-IZZDOVSWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 366.46, ALogP 4.74, HBA 3, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)n2c3ccccc3c3ccccc32)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: NRMAIIYBLXTPGE-RIIJTAHDSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human proteasome subunit beta-5i chymotrypsin like activity using SUC-ANW-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 646.74, ALogP 4.56, HBA 7, HBD 3, PSA 131.06, QED 0.17
Compound (SMILES): Cc1ccc(Oc2cnc(C(=O)C(=O)Nc3ccc4c(ccn4C)c3)cn2)cc1
InChIKey: ZNINIWMZUFSKMQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 386.41, ALogP 3.89, HBA 6, HBD 1, PSA 86.11, QED 0.42
Compound (SMILES): N#Cc1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: FXLVOMBJRCZHAC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 673.2 nM (pChEMBL 6.170000076293945)
Descriptors: MW 344.4, ALogP 0.93, HBA 5, HBD 3, PSA 125.08, QED 0.72
Compound (SMILES): CN(C)[C@@H]1CCN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)C1
InChIKey: ADYXBCCUUZUBGE-RQTOMXEWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha addition and monitered for 90 sec
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 419.62, ALogP 3.25, HBA 5, HBD 1, PSA 34.64, QED 0.8
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CCCC2
InChIKey: ZAQIDYUEGYIGBL-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as template, oligo(dT)16 as primer and RNA/DNA as substrate measured after 40 mins by PICOGreen-dye based spectrofluorimetry analysis
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.5, ALogP 5.92, HBA 6, HBD 1, PSA 94.62, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)CCCCCN)OCCCCCCCCCCCCCC.Cl
InChIKey: PEZUHOWAPKRWLG-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam3CSK4-induced TLR2/TLR1 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 597.03, ALogP 10.43, HBA 4, HBD 2, PSA 73.58, QED 0.07
Compound (SMILES): CC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC1CC1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccnc(C#N)c1)C(N)=O)C(C)(C)C
InChIKey: PPHWIEVGJNOZNS-JQCUPSQQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate by FRET based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 627.75, ALogP -1.23, HBA 9, HBD 7, PSA 265.28, QED 0.11
Compound (SMILES): CN(C(=O)c1ccc(C(F)(F)F)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: NNCDHNYZSIVCDP-UHFFFAOYSA-N
Target: Envelope phospholipase OPG057 (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P04021
Assay: Inhibition of p37 in Vaccinia virus Copenhagen infected in African green monkey Vero cells assessed as reduction in viral reproduction incubated for 4 days by neutral red dye based colorimetric analysis
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 337.39, ALogP 4.75, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): C=CC(F)(F)n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
InChIKey: AKMNSYGSPBSLNS-MUUNZHRXSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 562.63, ALogP 3.75, HBA 10, HBD 2, PSA 104.34, QED 0.33
Compound (SMILES): Cc1c(O)c([N+](=O)[O-])cc2cc(C(=O)NC3CCN(Cc4cccc(Br)c4)CC3)c(=O)oc12
InChIKey: NWHIHWXABDJYKV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 Reverse transcriptase RNase H expressed in Escherichia coli using 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGU-3' oligonucleotide as substrate and DNA21P as primer in presence of [gamma32P]-ATP by PAGE analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 516.35, ALogP 3.87, HBA 7, HBD 2, PSA 125.92, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)[C@H](CCCCN)NCc1ccc(F)cc1)OCCCCCCCCCCCCCC.Cl
InChIKey: ZIESZZBGEBIJAC-ZQBZJLFPSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam3CSK4-induced TLR2/TLR1 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 720.16, ALogP 11.33, HBA 5, HBD 3, PSA 85.61, QED 0.06
Compound (SMILES): CN(C)CCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(c2cc(F)ccc2Cl)C(=O)C32CC2)cc1
InChIKey: QREKQJZHRSEEOI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human GST-tagged CDK2/FLAG-Cyclin E1 (unknown origin) expressed in baculovirus expression system incubated for 60 mins by HTRF enzyme activity assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 531.01, ALogP 3.56, HBA 7, HBD 2, PSA 107.53, QED 0.46
Compound (SMILES): COc1cccc(CN2CCCc3cc(-c4ccc5[nH]ncc5c4)ccc3C2=O)c1
InChIKey: BZUNDARLMBDHED-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of wild type partial length human ROCK1 (M1 to T431 residues) expressed in Mammalian expression system by Euro-fins kinase profiler assay
Measurement: IC50 = 2115 nM (pChEMBL 5.670000076293945)
Descriptors: MW 397.48, ALogP 4.83, HBA 3, HBD 1, PSA 58.22, QED 0.54
Compound (SMILES): COC(=O)c1cccc(NC(=O)N/C=C/C=C/c2ccc3c(c2)OCO3)c1
InChIKey: VNJKWKGMTAVFHM-SDHXOLAESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 366.37, ALogP 3.55, HBA 5, HBD 2, PSA 85.89, QED 0.62
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cncnc4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: ZAPJKVKBAKZIMU-NYVOZVTQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 491.64, ALogP 4.32, HBA 8, HBD 2, PSA 109.06, QED 0.51
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(S(C)(=O)=O)c2)C(=O)NC1=O
InChIKey: LBJAKOPDRBCRJD-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 372.4, ALogP 1.58, HBA 6, HBD 2, PSA 101.57, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(Nc4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
InChIKey: QYIDJRLVIHGDJX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 585.71, ALogP 5.63, HBA 8, HBD 3, PSA 140.2, QED 0.19
Compound (SMILES): CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)cc1Cl
InChIKey: DNVFKXQXZVMLEH-GGYWPGCISA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.16, ALogP 7.74, HBA 6, HBD 2, PSA 80.32, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YILKWIHJBDBPGT-QKUYTOGTSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 976.15, ALogP -3.38, HBA 13, HBD 19, PSA 472.95, QED 0.02
Compound (SMILES): C/C(=N\O)c1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)c1ccccc1S2
InChIKey: VHJKUBXNSBFZJV-OEAKJJBVSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged and C-terminal His-tagged human HDAC4 (627 to 1084 residues) expressed in baculovirus infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 405.48, ALogP 4.81, HBA 6, HBD 3, PSA 85.16, QED 0.25
Compound (SMILES): CC[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)(C)C
InChIKey: RJTCHIPAIVSQDN-NBOOPKSLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate by FRET based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.63, ALogP -0.8, HBA 6, HBD 6, PSA 202.58, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C2CCNCC2)cc1
InChIKey: NTOMRLCGHVNSKO-IZZNHLLZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 517.69, ALogP 2.43, HBA 6, HBD 3, PSA 107.97, QED 0.4
Compound (SMILES): CCCCc1nc(=O)c(S(=O)(=O)c2ccccc2)c(O)n1-c1c(OC)cccc1OC
InChIKey: JIXILZKSFQODQM-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 444.51, ALogP 3.13, HBA 8, HBD 1, PSA 107.72, QED 0.57
Compound (SMILES): C#CCCCn1cc(C(=O)c2ccc3c(c2)CC(C)(C)C3)c2ccccc21
InChIKey: IQSQWQUGWVZDJU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative to control
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 355.48, ALogP 5.41, HBA 2, HBD 0, PSA 22, QED 0.34
Compound (SMILES): COc1ccc(Cl)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C#N
InChIKey: HJLVPAJNINYELC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 430.92, ALogP 3.93, HBA 7, HBD 0, PSA 97.87, QED 0.62
Compound (SMILES): O=C(O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)n1
InChIKey: VPEALDXYZUXRGR-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 331.68, ALogP 4.03, HBA 3, HBD 1, PSA 59.42, QED 0.92
Compound (SMILES): CN1CCN(c2ccc(-c3c(C#N)c(-c4ccccc4)nc4c3c(-c3ccccc3)nn4-c3ccccc3)cc2)CC1
InChIKey: CVPICCCLZQMACX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 546.68, ALogP 7.04, HBA 6, HBD 0, PSA 60.98, QED 0.23
Compound (SMILES): Cc1[nH]nc2c1CC[C@H]2NC(=O)c1cnn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C(F)F)c1
InChIKey: MMJKIBYWDHXZGA-OFLPRAFFSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein (unknown origin) using H-Pro-Phe-Arg-AMC as substrate incubated for 1 hr by fluorescence based analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 489.48, ALogP 3.41, HBA 6, HBD 2, PSA 91.73, QED 0.52
Compound (SMILES): CSc1ccccc1C1CC1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: FXGOLDWNFWPLKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 408.57, ALogP 4.8, HBA 4, HBD 2, PSA 54.12, QED 0.37
Compound (SMILES): CNc1ccc2c(Oc3ccc(NC(=O)Nc4ccccc4)cc3)ncnc2c1
InChIKey: MKFIWUGFWZAWGJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 385.43, ALogP 5.11, HBA 5, HBD 3, PSA 88.17, QED 0.44
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2ccn(CC)c2C)n3C)C1
InChIKey: QLJLCTNLDTWEAZ-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 381.48, ALogP 2.58, HBA 7, HBD 1, PSA 80.87, QED 0.73
Compound (SMILES): Cc1n[nH]cc1-c1nc2ccc3[nH]nc(C)c3c2c2c1CCCC2
InChIKey: DRVLMEBWLNHJNA-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 317.4, ALogP 4, HBA 3, HBD 2, PSA 70.25, QED 0.56
Compound (SMILES): Cc1c(NC(=O)CCN(C)C)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: JEZYZZDNCCVRQZ-ZROIWOOFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 356.4, ALogP 2.85, HBA 3, HBD 3, PSA 77.23, QED 0.72
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccccc3)c(N3CCCCC3)c2[nH]1
InChIKey: NRSYURQQRICLTP-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 308.39, ALogP 2.99, HBA 4, HBD 1, PSA 53.4, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(C)c(Nc3nccc(-c4ccccc4O)n3)c1)CC2
InChIKey: FFPDKFRRKZGDQI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 539.64, ALogP 4.71, HBA 8, HBD 3, PSA 108.84, QED 0.28
Compound (SMILES): c1cnc2[nH]c3c(C4CC4)cccc3c2c1
InChIKey: IJUKOFFQRSYTDF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrate preincubated with enzyme complex for 45 mins followed by ATP addition and then later incubated with substrate for 90 mins by absorption spectrophotometric assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 208.26, ALogP 3.59, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc5c(c4)OCCO5)CO3)c2c1
InChIKey: LQLWJUMWEYKNBM-PMHROOCVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 470.5, ALogP 2.59, HBA 8, HBD 2, PSA 91.3, QED 0.54
Compound (SMILES): Cc1nn(C(C)C)c(C)c1-c1nc2c(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3nc(C(C)(C)C)no3)ccnc2[nH]1
InChIKey: XHKFYFCKCXKVPO-XMMPIXPASA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 566.71, ALogP 6.56, HBA 8, HBD 2, PSA 127.41, QED 0.23
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1cccc(Cl)c1
InChIKey: KONMTNBZGWDKRW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 380.88, ALogP 4.57, HBA 3, HBD 2, PSA 61.02, QED 0.7
Compound (SMILES): CC(C)CNC(=O)c1ccc(C(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)cc1
InChIKey: HOTMJYDFHXYZCM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.55, ALogP 4.55, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): O=C(O)[C@H](CO)NCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3F)nsc2c1
InChIKey: PYPOITRVWDFPFG-IBGZPJMESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 485.5 nM (pChEMBL 6.309999942779541)
Descriptors: MW 495.53, ALogP 4.15, HBA 8, HBD 4, PSA 112.94, QED 0.29
Compound (SMILES): COc1ccc(OC)c(-n2c3c(cc(-c4nc(-c5ccc(Cl)cc5)cs4)c2=O)C(=O)CNC3)c1
InChIKey: BIDSDGMJTGSMSB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 493.97, ALogP 4.58, HBA 8, HBD 1, PSA 82.45, QED 0.44
Compound (SMILES): C/C(=N\NC(=O)c1ccc(C)c(Br)c1)c1ccc(C(F)(F)F)cc1
InChIKey: STVXIKXUUQIYOZ-SSDVNMTOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 399.21, ALogP 4.93, HBA 2, HBD 1, PSA 41.46, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc(S(C)(=O)=O)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: GHHZJQUAHVVLOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 573.46, ALogP 5.89, HBA 8, HBD 2, PSA 119.51, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cc(CCC(=O)O)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: DNAPSRNGJHTYOH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 581.46, ALogP 6.81, HBA 7, HBD 3, PSA 122.67, QED 0.17
Compound (SMILES): O=C(NO)c1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)sc2c1
InChIKey: WWQGRJKCRKPKOX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 460.11, ALogP 3.52, HBA 5, HBD 4, PSA 107.11, QED 0.35
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2)c1.O=CO
InChIKey: HLASFDALSYSWPR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 580.76, ALogP 3.71, HBA 9, HBD 1, PSA 100.13, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2csc3cnc(Nc4ccc(N5CCNCC5)cc4)nc23)c1
InChIKey: MGKRFMQUFDKUBA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 480.62, ALogP 3.88, HBA 8, HBD 3, PSA 99.25, QED 0.39
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]nc(Cl)c4c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: YLJSAFSDGFNKAC-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of tracer 236 binding to recombinant human His-tagged full length CDK8/Cyclin C expressed in baculovirus expression system by Lanthascreen assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 435.92, ALogP 3.27, HBA 6, HBD 2, PSA 91.73, QED 0.5
Compound (SMILES): Cc1c2cccn2c2ccccc2[n+]1C.[I-]
InChIKey: UHSCXBLUHRKZDD-UHFFFAOYSA-M
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 197.26, ALogP 2.23, HBA 1, HBD 0, PSA 8.29, QED 0.49
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc3ccccc23)C(=O)NC1=O
InChIKey: AFLQKPBFQDXTFP-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 344.37, ALogP 3.33, HBA 4, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): O=C(O)CCc1ccc2[nH]c(-c3ccncc3Cl)cc2c1
InChIKey: IWNHOHBRZROIEO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells co-expressing luc2P/SRE assessed as firefly luciferase activity incubated for 24 hrs by Bright-Glo based serum response element (SRE) luciferase reporter assay
Measurement: EC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 300.75, ALogP 3.9, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): O=C1C=C(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C(=O)c2ccccc21
InChIKey: XNQJJIVNDZHRJJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by fluorimetric analysis relative to control
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.44, ALogP 3.26, HBA 6, HBD 2, PSA 105.23, QED 0.68
Compound (SMILES): CCC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: DEIPGIJFQXGIKC-HWKANZROSA-N
Target: Islet amyloid polypeptide (SINGLE PROTEIN), Homo sapiens
UniProt: P10997
Assay: Inhibition of islet amyloid polypeptide (unknown origin) aggregation after 24 hrs by thioflavin T based fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 192.21, ALogP 2.09, HBA 3, HBD 2, PSA 57.53, QED 0.57
Compound (SMILES): Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)C3OC3C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21
InChIKey: RICDYJJCLZFIGH-SIYOEGHHSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound KRAS G12C mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS-mediated nucleotide exchange pretreated with KRAS for 5 mins followed by incubation with SOS (564 to 1049 residues) and GTP for 30 mins and later incubated with GST-tagged cRAF (1 to 149 residues) for 10 mins by AlphaLISA assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 591.09, ALogP 4.89, HBA 8, HBD 0, PSA 96.75, QED 0.31
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(C(=O)c5ccc[nH]c5=O)CC4)C3=O)c(=O)oc2c1
InChIKey: FGNGXPLRZMXEER-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 547.61, ALogP 2.41, HBA 7, HBD 2, PSA 136.03, QED 0.34
Compound (SMILES): Clc1ccc2cccnc2c1
InChIKey: QNGUPQRODVPRDC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity incubated for 12 to 14 hrs by hybrid reporter gene assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 163.61, ALogP 2.89, HBA 1, HBD 0, PSA 12.89, QED 0.58
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Oc2nc3ccccc3n3cnnc23)cc1
InChIKey: CUKKUXAICVDMPW-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 481.92, ALogP 4.53, HBA 8, HBD 1, PSA 107.71, QED 0.38
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cncc(Cc2cccc(C(F)(F)F)c2)n1
InChIKey: UKKYRYMTSCEWML-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 398.39, ALogP 3.88, HBA 4, HBD 1, PSA 72.11, QED 0.72
Compound (SMILES): COc1cc(-c2ccc(CO[C@H]3C[C@@H](N=C=S)C3)c(F)c2)ccc1F
InChIKey: YASYLGQVWPRLLE-IYBDPMFKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 361.41, ALogP 4.79, HBA 4, HBD 0, PSA 30.82, QED 0.55
Compound (SMILES): Cc1nn(C)c(C)c1-c1ccc(-c2nnc(N(C)Cc3ccc4nccn4c3)o2)c(C#N)c1
InChIKey: WEVMJKHQEUHONY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) by LC-MS analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 438.5, ALogP 3.91, HBA 9, HBD 0, PSA 101.07, QED 0.41
Compound (SMILES): N#Cc1ccc(Nc2nccc(N(CCCO)c3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: GIIAAJZJZDJCPL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 p66/p51 reverse transcriptase L100I mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: EC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 482.49, ALogP 5.43, HBA 7, HBD 2, PSA 108.86, QED 0.34
Compound (SMILES): C#Cc1ccc(-n2c(SC(C)c3ccccc3)nc3c(cnn3C)c2=O)cc1
InChIKey: IKZNNQSDFVEPEO-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.48, ALogP 3.95, HBA 6, HBD 0, PSA 52.71, QED 0.3
Compound (SMILES): C[C@@H](Nc1ccc([N+](=O)[O-])c(/C=C/CCNC(=S)NCCC(=O)O)c1)c1ccccc1
InChIKey: GDJKODAPPUCXPE-DXWDOBMASA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 60800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 442.54, ALogP 4.11, HBA 5, HBD 4, PSA 116.53, QED 0.18
Compound (SMILES): Cc1c(N2CC[C@@H](C3(N)CC3)C2)c(F)cc2cc(-c3noc(=O)[nH]3)c(=O)n(C3CC3)c12
InChIKey: OCHNPWIUUCBZLD-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG after 60 mins by scintillation counting method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 425.46, ALogP 2.44, HBA 7, HBD 2, PSA 110.15, QED 0.66
Compound (SMILES): FC(F)c1cccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: WRNCIFYXNUAFIH-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 380.4, ALogP 4.78, HBA 5, HBD 0, PSA 52.31, QED 0.51
Compound (SMILES): Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc(-c2cnn(C)c2)c1
InChIKey: FODKFQLREONTAR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 392.25, ALogP 3.64, HBA 6, HBD 3, PSA 96.76, QED 0.47