lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2cnn3cc(OC)c(C4CCOC4)nc23)ccn1
InChIKey: BBQYDTGFBULFRY-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbeta receptor 2 (unknown origin) using biotin-labelled TTLKDLIYDMTTSGSGSGLPLLVQRTIARTsubstrate in presence of [gamma33P] ATP measured after 50 min
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 326.36, ALogP 2.31, HBA 7, HBD 0, PSA 70.77, QED 0.73
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)CCCCCCCCCCOc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: GHLFYYDVYKDRRN-ZCIWVVNKSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 605.72, ALogP 1.57, HBA 12, HBD 5, PSA 203.81, QED 0.14
Compound (SMILES): Cc1ccsc1C#Cc1cccc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)c1
InChIKey: NISXVMZQMROEAX-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 = 101 nM (pChEMBL 7)
Descriptors: MW 632.76, ALogP 5.79, HBA 8, HBD 2, PSA 128.17, QED 0.21
Compound (SMILES): COc1cccc(Cc2cc([C@@H]3O[C@H](CO)C(F)(F)[C@H](O)[C@H]3O)c(O)cc2Cl)c1
InChIKey: JEYGSKOWKIRJAU-YDZRNGNQSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as reduction in [14C]-methyl-alpha -D-glucopyranoside accumulation
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 430.83, ALogP 2.43, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): Cc1c(OCc2cccc(-c3ccc(O)c(C(=O)O)c3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2
InChIKey: HGCNUKGHDBRTGZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGlu2 receptor expressed in HEK293 cells coexpressing GIRK assessed as thallium influx in presence of EC20 glutamate by CODA-RET assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 470.57, ALogP 6.5, HBA 4, HBD 2, PSA 83.83, QED 0.43
Compound (SMILES): CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1
InChIKey: ZCDBTQNFAPKACC-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Affinity Phenotypic Cellular interaction (Cell Titer-Glo Luminescent Cell Viability Assay (Promega; inhibition of TNF-induced necroptosis in Human HT-29 cells)) EUB0000632a RIPK3
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 383.5, ALogP 4.77, HBA 6, HBD 1, PSA 71.95, QED 0.55
Compound (SMILES): CCC(=O)N(CCCCCN1CCC(Cc2ccccc2)CC1)c1ccc(OC)cc1
InChIKey: OXMAEVNAPMRMOJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pnetazocin from sigma1 receptor in guinea pig brain membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 422.61, ALogP 5.56, HBA 3, HBD 0, PSA 32.78, QED 0.44
Compound (SMILES): CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CN(C)C3CCCCC3)c(=O)[nH]c12.Cl
InChIKey: CDFNTIABZVCYBY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 480.54, ALogP 4.42, HBA 5, HBD 4, PSA 114.53, QED 0.4
Compound (SMILES): C=CC(=O)NCC(=O)N1CCC(c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: BRYXLONHEWBXKH-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 415.46, ALogP 1.89, HBA 6, HBD 2, PSA 108.28, QED 0.48
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCCCCNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: OFWLBNIVKIFZFF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from recombinant human A2AAR expressed in HEK293 cell membranes
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 906.94, ALogP 7.44, HBA 15, HBD 6, PSA 253.27, QED 0.03
Compound (SMILES): CCn1ncc2c(F)cc(-c3ccc(C(/C=C4\OC(=O)NC4=O)(CC)CC)c(=O)[nH]3)cc21
InChIKey: JGICHSCEUBYAPA-ODLFYWEKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.46, ALogP 3.76, HBA 6, HBD 2, PSA 106.08, QED 0.57
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(CN=C=S)(C5)O3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: XNCMCMOZSHEQRD-YCHRBJSOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain CB1 receptor by scintillation counting method
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 455.62, ALogP 5.09, HBA 6, HBD 2, PSA 71.28, QED 0.49
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
InChIKey: JQOSYJIAJCUPLO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) expressed in baculovirus system using fluorescein labeled PDGFR-tide substrate peptide preincubated for 60 mins followed by ATP addition and measured after 60 mins by IMAP assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 410.44, ALogP 4.15, HBA 6, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1
InChIKey: CILYORNSOFTGAH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 356.44, ALogP 3.8, HBA 3, HBD 1, PSA 51.1, QED 0.85
Compound (SMILES): Cc1cc(-c2cnc3cc(-c4ccc(C5COCCN5)cc4)ccn23)c2ccccc2n1
InChIKey: GLNHGBGBCHOYLN-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 420.52, ALogP 5.19, HBA 5, HBD 1, PSA 51.45, QED 0.44
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: UQYKJLAPTINKFZ-ZYVZXDBOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1050.23
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1O
InChIKey: WREXFNWLVKENMO-YCRREMRBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 11040 nM (pChEMBL 4.960000038146973)
Descriptors: MW 356.4, ALogP 2.9, HBA 4, HBD 1, PSA 53.01, QED 0.86
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2[C@H](C)COC[C@H]2C)n1
InChIKey: YXQKBQLVKBUCLZ-JHJVBQTASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins by LanthaScreen TR-FRET assay relative to control
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 435.48, ALogP 2.29, HBA 9, HBD 1, PSA 102.52, QED 0.77
Compound (SMILES): COc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2c(F)c1N1CCNC(C)(C)C1
InChIKey: OHTBDNXLPXHGBS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 461.54, ALogP 4.42, HBA 6, HBD 2, PSA 86.08, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1-n1cc(-c2cnc3ccnn3c2)cn1
InChIKey: IMYGEMTZBOEKDJ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR (unknown origin)/recombinant human N-terminal His-tagged ABL1 (27 to end residues) expressed in baculovirus infected Sf9 cells using ABLtide as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr in presence of ATP by kinase-Glo luminescence assay
Measurement: IC50 = 2436 nM (pChEMBL 5.610000133514404)
Descriptors: MW 493.57, ALogP 3.97, HBA 8, HBD 1, PSA 89.58, QED 0.39
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C(OC(=O)c4ccc(F)cc4)C(C)(C)C)cc3F)c2cc1OC
InChIKey: FVPYEAORCOKOLV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 2.43 nM (pChEMBL 8.609999656677246)
Descriptors: MW 550.56, ALogP 6.53, HBA 7, HBD 1, PSA 95.98, QED 0.25
Compound (SMILES): Cn1ccc2c(-c3nc4c(-n5cc(CN6CC[C@@H](O)C6)cn5)ccnc4[nH]3)cccc21
InChIKey: FLGVVEFIZOALIK-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 413.49, ALogP 2.87, HBA 7, HBD 2, PSA 87.79, QED 0.47
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3ccnc4ccccc34)ccc12
InChIKey: OLNGHVOKJOVKDT-KRWDZBQOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 488.52, ALogP 6.02, HBA 5, HBD 3, PSA 78.52, QED 0.29
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCNC(=O)COc2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)C(C)(C)C)cc1
InChIKey: GHTMDZMLIMLRHJ-TZEXNLEWSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Inhibition of NanoLuc-tagged VHL in HEK293 cells incubated for 2 hrs by NanoBRET live cell assay
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 1034.13
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(C(N)=O)cc4n3)C2)cc1
InChIKey: PPWAOTHZSAFCAT-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 432.48, ALogP 2.4, HBA 6, HBD 3, PSA 130.31, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1C[C@@H](F)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)c1ccccc1)[C@@H](C)O
InChIKey: IDSBAIHZBKXHQP-GFDCGGGJSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 6062 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1083.18
Compound (SMILES): CCC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1
InChIKey: UODWUBNQDBLYET-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 477.5, ALogP 5.72, HBA 5, HBD 3, PSA 112.24, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cncc(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1
InChIKey: HTSKBCXEZAWVJU-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 478.52, ALogP 3.42, HBA 7, HBD 2, PSA 121.17, QED 0.37
Compound (SMILES): FC(F)c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: RFPRBWBZNYJMKQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 311.3, ALogP 4.19, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): O=S(=O)(Oc1cccnc1Cl)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: IHAONCWEQZRCBC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 471.92, ALogP 4.01, HBA 7, HBD 2, PSA 105.95, QED 0.43
Compound (SMILES): Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cccc(Cl)c32)cc1
InChIKey: MAUZJUDTMADTBF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin) assessed as NADH formation using propionaldehyde as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.73
Compound (SMILES): Cc1cc2onc(C)c2cc1NS(=O)(=O)C1CCCC1
InChIKey: HUEGWFKIDKMWPI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 294.38, ALogP 3.13, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): CC(C)N1c2cc(Nc3cccc(-c4ccncc4)c3)ccc2N(C)C(=O)[C@H]1C
InChIKey: WRQZBFPENBFWRA-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 4 hrs by FP assay
Measurement: IC50 = 77.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 386.5, ALogP 5.07, HBA 4, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): COc1ccccc1C1c2c(-c3ccco3)n[nH]c2C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: PSFOCTCLFKQZCK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 438.44, ALogP 5.08, HBA 6, HBD 1, PSA 97.39, QED 0.41
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(OC)cc2)[C@H](C)C1
InChIKey: VNYNESZZUYHYMK-NVXWUHKLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 407.52, ALogP 3.4, HBA 5, HBD 3, PSA 82.28, QED 0.58
Compound (SMILES): Cl.O=C(O)CNC(=O)c1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)c(OC2CCNCC2)c1
InChIKey: STHWKZQAPBGVQG-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 544.2, ALogP 2.74, HBA 5, HBD 5, PSA 132.55, QED 0.36
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CC(=O)NCc4cccc(c4)C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCSCc4cccc(c4)CSCCNC(=O)[C@]4(C)CCCN4C2=O)C(=O)N[C@@H](Cc2c[nH]c4ccc(F)cc24)C(=O)N3)cc1
InChIKey: ILQILRZMCXZRJE-OIUNUXPTSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinylated human PCSK9 measured after 2 hrs by Lance Streptavidin Europium based FRET assay
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1276.53
Compound (SMILES): COC(=O)Nc1cccc(-c2ccc(N(C)C)cc2)c1
InChIKey: WGVGCMWDOQKUIL-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of murine ATGL expressed in COS-7 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.33, ALogP 3.6, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): N#Cc1ccc(CC(=O)NCCCn2c(=O)c3cc(F)ccc3n3c(=S)[nH]nc23)cc1
InChIKey: OCVKYBDQGXTDAN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 436.47, ALogP 2.47, HBA 7, HBD 2, PSA 107.98, QED 0.36
Compound (SMILES): CCC(=O)c1ccc(-c2cn(CCO)nn2)cc1NC(=O)c1cc(=O)c2ccccc2o1
InChIKey: UMEYJHWTIJSWLP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 in human MCF7/Topo cells assessed as accumulation of substrate Hoechst 33345 stain measured after 2 hrs by fluorometric microplate reader assay
Measurement: IC50 > 1102 nM (pChEMBL 5.958000183105469)
Descriptors: MW 432.44, ALogP 2.89, HBA 8, HBD 2, PSA 127.32, QED 0.43
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)cc1F)C1COc2ccccc2O1
InChIKey: AUUUJLMEMRAYII-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human S6K1 using KKRNRTLTK peptide substrate by radiometric assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 339.33, ALogP 2.99, HBA 4, HBD 2, PSA 76.24, QED 0.77
Compound (SMILES): O[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccc(F)c(Cl)c1
InChIKey: ZPNRPVRFBHJHIG-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 446.23, ALogP 5.75, HBA 4, HBD 2, PSA 58.04, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(Nc4ccc(Cl)cc4)ncnc32)cc1
InChIKey: FTJWMKLYRIRWMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 406.2 nM (pChEMBL 6.389999866485596)
Descriptors: MW 510.41, ALogP 5.79, HBA 6, HBD 2, PSA 102.9, QED 0.31
Compound (SMILES): CN1CCN(Cc2ccc(-c3c[nH]c4ccncc34)c(OCCc3ccc(-c4cccc5ccncc45)cc3)c2)CC1
InChIKey: KOBJJEIVOKWSMI-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to biotinylated human TNFalpha trimer (77 to 233 residues) expressed in Escherichia coli BL21(DE3) by SPR analysis
Measurement: Kd = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 553.71, ALogP 6.81, HBA 5, HBD 1, PSA 57.28, QED 0.22
Compound (SMILES): CC(=O)Nc1ccc(OCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIKey: BRIOCOIJZTUXKM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 receptor (unknown origin)
Measurement: Ki = 167.2 nM (pChEMBL 6.78000020980835)
Descriptors: MW 422.36, ALogP 4.54, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(F)c3)CC2)nc1-c1ccc(OC)cc1
InChIKey: JZZKNAKGIFRGQU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 100.6 nM (pChEMBL 7)
Descriptors: MW 529.59, ALogP 2.87, HBA 9, HBD 1, PSA 127.95, QED 0.36
Compound (SMILES): Fc1cc(F)cc(C#Cc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: KXOYWUKGLGKNBA-VQHVLOKHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.36, ALogP 4.81, HBA 2, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): COc1ccc(CN2CCN(c3nc4cnc(C)cc4nc3N[C@@H]3CCOC3)CC2)c(F)c1
InChIKey: BYUFHJCIUUMTIT-GOSISDBHSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 = 311.2 nM (pChEMBL 6.510000228881836)
Descriptors: MW 452.53, ALogP 3, HBA 8, HBD 1, PSA 75.64, QED 0.61
Compound (SMILES): COc1ccc2c(c1[C@@H]1C[C@H]1CN)CCO2.O=C(O)C(F)(F)F
InChIKey: YUQSQXVZLGSUAI-KXNXZCPBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 219.28, ALogP 1.69, HBA 3, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): C=C1CCN2Cc3ccc(OC)cc3[C@H]3CCCC[C@]32C1
InChIKey: BTHSSTHWHHWWSB-MOPGFXCFSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma-2 receptor (unknown origin)
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 283.42, ALogP 4.26, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): O=c1[nH]c2ccccc2c2cc(-c3ccccc3)cc(Nc3ccc(F)cc3)c12
InChIKey: QZMJHHPSBSMFHP-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (99 to 269 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in Escherichia coli expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.42, ALogP 6.23, HBA 2, HBD 2, PSA 44.89, QED 0.36
Compound (SMILES): CC(C)(C)CC(=O)N[C@@H](CS(=O)(=O)N1CCN(c2ccccn2)CC1)C(=O)NC1(C#N)CC1
InChIKey: SJKOGFYCCHOYII-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human Cathepsin S expressed in baculovirus infected insect cells using Z-VVR-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by fluorescence assay
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 476.6, ALogP 0.63, HBA 7, HBD 2, PSA 135.5, QED 0.56
Compound (SMILES): Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1
InChIKey: CJXPNZXEEPSZHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 418.79, ALogP 3.64, HBA 7, HBD 1, PSA 86.34, QED 0.53
Compound (SMILES): Nc1cc(COc2ccc3nc(NC4CCCCC4)sc3c2)ccn1
InChIKey: BATXRTAHHWFDOX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse NFS-60 cells assessed as reduction in CSF-induced cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 2269 nM (pChEMBL 5.639999866485596)
Descriptors: MW 354.48, ALogP 4.6, HBA 6, HBD 2, PSA 73.06, QED 0.7
Compound (SMILES): CN(Cc1ccc2[nH]nc(/C=C/c3ccccn3)c2c1)c1cc(F)cc(F)c1
InChIKey: BNMXHZKBTHOMBT-SOFGYWHQSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 376.41, ALogP 5.04, HBA 3, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1cc3ccccc3o1)CC2
InChIKey: ILMHDRGZABQLEW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin-B (unknown origin)
Measurement: Ki = 1895 nM (pChEMBL 5.71999979019165)
Descriptors: MW 381.86, ALogP 4.25, HBA 4, HBD 1, PSA 58.37, QED 0.72
Compound (SMILES): CN(C)CCCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)c1cc([N+](=O)[O-])ccc1F
InChIKey: KBWLRDUIBCUUPC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 570.98, ALogP 6.19, HBA 8, HBD 2, PSA 122.52, QED 0.12
Compound (SMILES): FC1(F)Oc2ccc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)cc2O1
InChIKey: ACIBBWPFHYLNQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin) expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.27, ALogP 4.13, HBA 6, HBD 2, PSA 68.3, QED 0.78
Compound (SMILES): C=CC(=O)N1CC=C(c2ccc([C@H](C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)CC1
InChIKey: KSUPSBDNUMSNQO-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Binding affinity to DNA-tagged CDK-12 expressed in HEK293 cells (unknown origin) by qPCR analysis
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 390.49, ALogP 3.83, HBA 3, HBD 2, PSA 78.09, QED 0.74
Compound (SMILES): Cc1c(C#N)c2nc(C(C)C)cn2c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: DJZJBAJKDQXEMV-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full-length N-terminal GST tagged CDK6 (1 to 326 residues)/GST-tagged cyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 426.53, ALogP 3.73, HBA 8, HBD 2, PSA 94.17, QED 0.51
Compound (SMILES): CN1CCc2ccc(OCCCN3CCN(c4ccccc4F)CC3)cc2C1=O
InChIKey: JSYJUUGAOMCCSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H](+)8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 262.2 nM (pChEMBL 6.579999923706055)
Descriptors: MW 397.49, ALogP 3.04, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): O=C(c1ccccc1)N1CCC[C@H](c2ccnc3ncnn23)C1
InChIKey: HDUMATANBDEZEU-AWEZNQCLSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of 6xHis-tagged human recombinant PDE3A expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 4266 nM (pChEMBL 5.369999885559082)
Descriptors: MW 307.36, ALogP 2.14, HBA 5, HBD 0, PSA 63.39, QED 0.73
Compound (SMILES): Nc1nc2cc(C3CCNCC3)ccn2c1-c1ccc(O)cc1
InChIKey: QLLUGWVQQIMUDR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.39, ALogP 2.76, HBA 5, HBD 3, PSA 75.58, QED 0.68
Compound (SMILES): COc1nc2nn(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)c(=O)n2cc1C
InChIKey: OXRGZEJMRGXAAC-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 393.81, ALogP 1.88, HBA 7, HBD 1, PSA 90.52, QED 0.71
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CCC(F)(F)F)CC2)c2ccccc12
InChIKey: DOXCPKIQRWLNFN-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins followed by addition of [3H]-SAM measured after 2 hrs by Topcount scintillation proximity assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 532.61, ALogP 5.11, HBA 5, HBD 2, PSA 79.36, QED 0.42
Compound (SMILES): CO[C@@]12CC[C@H](N[C@H](C)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: ZDYOGHURRMOUMQ-VGDGPHSYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 388.46, ALogP 1.26, HBA 6, HBD 3, PSA 91.26, QED 0.72
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CC(F)(F)F)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: HJZVCQVBPMDUMS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 475.5, ALogP 4.7, HBA 9, HBD 1, PSA 82.68, QED 0.44
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCCC(=O)NO)[nH]c2c1=O
InChIKey: XBNRWYDSWFHTJI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 488.54, ALogP 4.12, HBA 6, HBD 4, PSA 125.45, QED 0.15
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CN(CC(=O)N(C)C)CC2
InChIKey: HUTGSNJLUXEPLW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of crizotinib-resistant ALK L1196M mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 573.12, ALogP 4.25, HBA 9, HBD 2, PSA 116.76, QED 0.39
Compound (SMILES): Cc1nn(-c2ccccn2)c2c1C(=O)CC(C)C2Br
InChIKey: NNSABVCGYBNBQX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 320.19, ALogP 3.23, HBA 4, HBD 0, PSA 47.78, QED 0.76
Compound (SMILES): CCN(C)C(=O)Oc1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1
InChIKey: MWFZYRJWHFSLOE-JLHYYAGUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 364.45, ALogP 3.74, HBA 3, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccccc2Cl)cc1
InChIKey: GJBRFDMGNAWWCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 131.4 nM (pChEMBL 6.880000114440918)
Descriptors: MW 432.91, ALogP 1.55, HBA 5, HBD 4, PSA 147.46, QED 0.52
Compound (SMILES): c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C3CC3)c[nH]c2c1
InChIKey: RFJJKEJHAHCZPA-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 333.44, ALogP 3.67, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): NC(=O)N1N=C(c2ccc(C(F)(F)F)cc2)CC1c1cn(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(Br)cc12
InChIKey: ZTVCCTBSOVIZBK-UHFFFAOYSA-N
Target: Interleukin-6 receptor subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P40189
Assay: Binding affinity to immobilized GP130 (unknown origin) by SPR analysis
Measurement: Kd = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 682.58, ALogP 7.96, HBA 5, HBD 1, PSA 76.09, QED 0.21
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)nc1)c1n[nH]cc1/C=C/c1cccnc1
InChIKey: UMXZKAHSIXMHDO-ONEGZZNKSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.44, ALogP 2.03, HBA 6, HBD 3, PSA 98.83, QED 0.63
Compound (SMILES): COc1ccc(-c2nnc(Nc3ncccn3)o2)cc1OC
InChIKey: IATWWELQJAHECW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.29, ALogP 2.29, HBA 8, HBD 1, PSA 95.19, QED 0.77
Compound (SMILES): Cc1ccc(CNC(=O)C(CO)N(C)CCC=C(c2sccc2C)c2sccc2C)cc1
InChIKey: UHDDHOAMFYMNLN-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 468.69, ALogP 5.17, HBA 5, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)c1)c1cccc(Cl)c1
InChIKey: ZYPHJFINPPUYCR-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 432.84, ALogP 4.27, HBA 6, HBD 1, PSA 115.61, QED 0.35
Compound (SMILES): Cc1nc2cc(F)c(-c3cnc(C(C)(C)O)nc3)nc2c(N[C@H](C)c2cc(C#N)ccc2F)c1Cl
InChIKey: UDLNDXDUOBMZIQ-GFCCVEGCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by quanti-blue based SEAP assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 494.93, ALogP 5.6, HBA 7, HBD 2, PSA 107.61, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(=O)n(C(C)C)c4n3)C2)cc1
InChIKey: BYNXYHOKVMMMKC-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins under thiol free condition by microplate scintillation counter
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 446.51, ALogP 2.82, HBA 7, HBD 2, PSA 109.22, QED 0.56
Compound (SMILES): CC(C)(CO)n1nc(-c2cnc3cc(OC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: VGIMHDLDSFPUKN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 2.05, HBA 7, HBD 3, PSA 129.28, QED 0.6
Compound (SMILES): C/C=C/C(=O)Nc1ccc(-c2cc(Nc3cnn(CCOC)c3)ncn2)cc1
InChIKey: BPDRQAZOXJOIAF-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 cytoplasmic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 2764 nM (pChEMBL 5.559999942779541)
Descriptors: MW 378.44, ALogP 3.24, HBA 7, HBD 2, PSA 93.96, QED 0.58
Compound (SMILES): CC(C)(O)Cn1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cn1
InChIKey: IZDUIVZZOXJQKT-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 499.54, ALogP 4.44, HBA 7, HBD 4, PSA 103.68, QED 0.31
Compound (SMILES): O=c1[nH]c(=O)n(CCCCN2CCN(c3cccc4sccc34)CC2)c2ccccc12
InChIKey: WDOHIMSNJWQAGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) assessed as decrease in intracellular calcium flux preincubated with calcium followed by compound challenge and measured after 10 mins by FLIPR method
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 434.57, ALogP 3.51, HBA 6, HBD 1, PSA 61.34, QED 0.47
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)c2ccc(Cl)cc2)cc1C(C)(C)C
InChIKey: QROCBBAHLUQNCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 389.97, ALogP 5.69, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): CC1CCCc2sc(NC(=S)Nc3ccccc3)c(C(N)=O)c21
InChIKey: XEWOCORPFIZSQN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.49, ALogP 4.1, HBA 3, HBD 3, PSA 67.15, QED 0.73
Compound (SMILES): O=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1C[C@H](O)C(F)(F)C1
InChIKey: GHAFKKQQSFQCDP-UGSOOPFHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.47, ALogP 3.26, HBA 6, HBD 4, PSA 106.17, QED 0.4
Compound (SMILES): CC(C)(O)c1cc2nn(C3CNC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: YKEGZYHAHRSWIR-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP-1 cells by cell based anti-inflammatory assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 419.41, ALogP 3.07, HBA 6, HBD 3, PSA 92.07, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NCc2ccccc2O)CC1.Cl
InChIKey: MHVDECRJJTXJHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 397.52, ALogP 3.01, HBA 5, HBD 2, PSA 65.04, QED 0.64
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1cc(C)c(NC(=O)c3occc3C)cc1F)C2=O
InChIKey: LGXWAHSPYKIIOF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 392.39, ALogP 4.4, HBA 4, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3cnc(NC(=O)c4ccnc(OC5CNC5)c4)cc3c2)cn1
InChIKey: QVYOZVFBZHIOKP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 400.44, ALogP 2.63, HBA 7, HBD 2, PSA 93.96, QED 0.53
Compound (SMILES): O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2c[nH]c3ncc(F)cc23)cs1
InChIKey: NCFYJTHIULMJSE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 493.61, ALogP 5.17, HBA 6, HBD 3, PSA 91.93, QED 0.28
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cn[nH]c3CCCCO)c(Cl)cn2)C1
InChIKey: FZFPAKGNEMHQAH-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2 CTD phosphorylation at Ser2 residues measured after 6 hrs by immunofluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 433.94, ALogP 3.07, HBA 5, HBD 4, PSA 120, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)NC3CCCCC3)cc2-c2ccccc2)cc1
InChIKey: ITPGDCGHAGCMHS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's reagent based enzyme immunoassay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 424.53, ALogP 3.25, HBA 5, HBD 2, PSA 107.08, QED 0.66
Compound (SMILES): Cl.NCCCNC(=O)c1cnc2[nH]cc(-c3cc(F)c4nccc(-c5cccnc5)c4c3)c2c1
InChIKey: IEYDHHFHEKZAMM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 440.48, ALogP 4.06, HBA 5, HBD 3, PSA 109.58, QED 0.35
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1cn(-c2ccccc2)c2ccccc12
InChIKey: IXDAWHJFDAMKNI-INIZCTEOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.92, ALogP 4.9, HBA 5, HBD 2, PSA 54.77, QED 0.51
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cnc(C(=O)N(C)C)cn2)c1OC
InChIKey: NRRHFYJBAOEEEP-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in IFN-alpha stimulated human Kit225 T cells by luciferase reporter gene assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 490.52, ALogP 2.1, HBA 9, HBD 3, PSA 151.33, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(-c2coc3ccc(-c4nn[nH]n4)nc23)cc1
InChIKey: ODCXYSYHXJMMPY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 319.37, ALogP 3.97, HBA 5, HBD 1, PSA 80.49, QED 0.6
Compound (SMILES): Cc1cc(NC(=N)N)nc2ccccc12
InChIKey: PBIUQBDINOYEEJ-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Binding affinity to human NPFFR2 by radioligand binding assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 200.25, ALogP 1.85, HBA 2, HBD 3, PSA 74.79, QED 0.49
Compound (SMILES): c1n[nH]cc1-c1ccc2occ(-c3ccc(C4CCCCC4)cc3)c2n1
InChIKey: PXEZKQRPUIYVRE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 343.43, ALogP 5.93, HBA 3, HBD 1, PSA 54.71, QED 0.5
Compound (SMILES): O=C(CN1CCCc2ccccc21)N1CCCC1
InChIKey: MGGBIADPEWMXGR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 244.34, ALogP 2.06, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): COc1cccc2c1c1c(n2Cc2ccc(Cl)cc2)C(C)=NCC1
InChIKey: KETUJLZELRHHIS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2 using [1-14C]AA as substrate preincubated for 20 mins followed by substrate addition and measured for 30 sec by thin layer chromatography analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 338.84, ALogP 4.72, HBA 3, HBD 0, PSA 26.52, QED 0.68