lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3cc(OC(F)(F)F)ccc23)cc1
InChIKey: RIUFXWHYQAUEAO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.24, ALogP 4, HBA 3, HBD 1, PSA 61.7, QED 0.78
Compound (SMILES): C[N+]12CCCC1c1cc3c(cc1CC2)OCO3.[I-]
InChIKey: WTWBYKLODFKUNB-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in HEK293 cells co-expressing Ric-3/NACHO assessed as induction of calcium mobilization measured up to 90 secs in presence of PNU-120596 by FLIPR assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 232.3, ALogP 2.25, HBA 2, HBD 0, PSA 18.46, QED 0.64
Compound (SMILES): OCCCc1nc(-c2ccc(F)cc2)c(-c2ccnc3[nH]c(-c4ccccc4)cc23)[nH]1
InChIKey: HLKIWJNLTMGQET-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 <= 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 412.47, ALogP 5.35, HBA 3, HBD 3, PSA 77.59, QED 0.35
Compound (SMILES): CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1cccc2cc[nH]c12.Cl
InChIKey: FVGILVJTMOEWMR-UHDJGPCESA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escherichia coli BL21 (DE3)/pET28a::CrtN assessed as reduction in staphyloxanthin levels using diapophytoene as substrate after overnight incubation by spectrophotometric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.48, ALogP 5.98, HBA 1, HBD 1, PSA 19.03, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C(F)(F)F)cc1
InChIKey: CLDNGVXOQQESLI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: V9HWB9
Assay: Inhibition of LDH in human MIAPaCa2 cells assessed as reduction in lactate production preincubated for 2 hrs measured after 30 mins by high throughput fluorescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 584.6, ALogP 5.62, HBA 7, HBD 2, PSA 128.17, QED 0.26
Compound (SMILES): CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O
InChIKey: FWCVZAQENIZVMY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using in human liver microsomes using testosterone as substrate after 5 to 15 mins
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.38, ALogP 3.62, HBA 6, HBD 1, PSA 77.24, QED 0.7
Compound (SMILES): COc1nc(C2=NOC[C@H](c3cc4ccccc4o3)N2)ccc1-n1cnc(C)c1
InChIKey: YOJYAOMAAVBZQG-MRXNPFEDSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 389.42, ALogP 3.35, HBA 8, HBD 1, PSA 86.7, QED 0.58
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(F)c3)CC2)nc2ccsc12
InChIKey: JDDQNPXLJRUERE-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase F227L/V106A double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 513.64, ALogP 6.85, HBA 7, HBD 1, PSA 74.07, QED 0.27
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2ccc(C(=O)O)c4cccnc24)C3=O)cc(C)c1Cl
InChIKey: QEACFIZDFCDWRW-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Bak-BH3 binding to Bcl2 (unknown origin) after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 710.66, ALogP 8.89, HBA 7, HBD 1, PSA 102.48, QED 0.16
Compound (SMILES): Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)ncc1-c1ccc(-c2nc3c(ccn3C)c(=O)[nH]2)cc1
InChIKey: WCPTUQOMNJBIET-CALCHBBNSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human TNKS1 ADP-ribosyltransferase/sterile alpha motif domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 428.54, ALogP 3.49, HBA 6, HBD 2, PSA 78.84, QED 0.52
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2ccsc12
InChIKey: FSUTULJLVZNXGA-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase F227L/V106A double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 538.68, ALogP 5.81, HBA 8, HBD 2, PSA 117.16, QED 0.27
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3ccc(C(N)=O)c(F)c3)n2)nc1C1(c2ccccc2)CC1
InChIKey: YPTMZNNBDPEMOK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of full length GST-tagged recombinant human DYRK1B expressed in baculovirus expression system
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 429.46, ALogP 2.84, HBA 7, HBD 2, PSA 125.6, QED 0.5
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4ccc(F)nc4)cc3)c(N)c2c1C
InChIKey: HAXLKQVEMGYHPJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.47, ALogP 4.02, HBA 6, HBD 2, PSA 93.79, QED 0.5
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IJUWOYISGCBYSL-GNDHHEKASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-MSH from human melanocortin receptor 4 expressed in HEK293 cell mebranes incubated for 1 hr by automatic gamma counting method
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 949.13, ALogP -1.14, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): Cc1cc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc2n(C)c1=O
InChIKey: BMVCSXFOQPYKKC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human BRD9 by isothermal titration calorimetry
Measurement: Kd = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 353.4, ALogP 2.52, HBA 5, HBD 1, PSA 91.96, QED 0.78
Compound (SMILES): FC(F)(F)c1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: XZQBJKPCLITHDB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 490.56, ALogP 4.52, HBA 9, HBD 3, PSA 90.89, QED 0.46
Compound (SMILES): COC(CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C)c1ccccc1
InChIKey: CYJVECUASMVXNS-FCSVXRKUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at Rluc-tagged DOR receptor (unknown origin) expressed in human SH-5YSY cells co-expressing RGFP-fused to Gbeta1 assessed as increase in DOR/G beta1 protein interaction incubated for 5 mins in presence of coelenterazine by BRET assay
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 351.49, ALogP 4.3, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCNC3)nc21
InChIKey: GPXCDUCDIFDAGL-ZDUSSCGKSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 386.89, ALogP 3.16, HBA 8, HBD 4, PSA 105.71, QED 0.5
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccc(Cl)cc5F)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: UZFDWTZKFFINRX-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at recombinant human adenosine A3 receptor expressed in CHO cell membranes assessed as reversal of NECA-mediated inhibition of adenylyl cyclase activity after 10 mins by [alpha-32P]ATP assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 510.32, ALogP 1.88, HBA 12, HBD 3, PSA 148.92, QED 0.33
Compound (SMILES): O=C1COc2c(N3CCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2N1
InChIKey: NQUFJLNBHRSFTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 437.5, ALogP 2.35, HBA 8, HBD 2, PSA 91.57, QED 0.43
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIKey: OQNGITUNHHCSOA-RISCZKNCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in IL6-stimulated human ME180 cells expressing stably integrated beta-lactamase reporter gene under control of sis-inducible element by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 311.35, ALogP 1.83, HBA 6, HBD 2, PSA 105.96, QED 0.9
Compound (SMILES): C[C@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)c2cccc(=O)[nH]2)CO1
InChIKey: QYDASSGXBXGRBS-CKJXQJPGSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of LMP7 in human 20S immunoproteasome using Ac-ANW-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.43, ALogP -0.45, HBA 6, HBD 4, PSA 140.89, QED 0.41
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCOCCOCCCCc2ccccc2)C1
InChIKey: FEPLZHWENCAUEC-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpressing renilla luciferase-fused Galphai1/GFP10-fused Ggamma2 by BRET assay
Measurement: EC50 = 1853.5 nM (pChEMBL 5.730000019073486)
Descriptors: MW 423.56, ALogP 3, HBA 6, HBD 1, PSA 57.42, QED 0.46
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@@H]3CCCC[C@H]3N)nc21
InChIKey: ZYDSDRZMIWGATN-HZPDHXFCSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK4/cyclinD3 using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.95, ALogP 4.07, HBA 8, HBD 4, PSA 119.7, QED 0.46
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1-c1cccnc1)c1cccc(-c2ncccc2OC(F)F)c1
InChIKey: DGULQSWQLJIZCW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells at -125 mV holding potential yielding 20 to 50% inactivation after 3 to 5 mins by PatchXpress automated electrophysiology method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 485.41, ALogP 6.68, HBA 4, HBD 1, PSA 64.11, QED 0.31
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCCCCCCCCCOc2ccc3c(c2)NC(=O)CC3)C1
InChIKey: DNLVWUGWSPNABX-AREMUKBSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpressing renilla luciferase-fused Galphai1/GFP10-fused Ggamma2 by BRET assay
Measurement: EC50 = 570.2 nM (pChEMBL 6.239999771118164)
Descriptors: MW 532.73, ALogP 5.81, HBA 6, HBD 2, PSA 77.29, QED 0.24
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCCN(Cc3ccc(C(N)=O)cc3)C2)nc2ccsc12
InChIKey: FEWSRHFOOGYBFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 > 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 512.64, ALogP 5.15, HBA 8, HBD 2, PSA 117.16, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)cc1
InChIKey: JXSFBKRZYZNXNV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human His-tagged LDHA in presence of NADH by SPR assay
Measurement: Kd = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 556.67, ALogP 5.48, HBA 7, HBD 2, PSA 128.17, QED 0.26
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(CCCO)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: MMTJMDKKUIMADW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin incubated for 2 to 90 mins by HTFR assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 487.54, ALogP 5.08, HBA 6, HBD 4, PSA 112.16, QED 0.23
Compound (SMILES): O=c1[nH]c(-c2ccc(Oc3ccc(Cl)cc3Cl)cc2)nc2ccccc12
InChIKey: WZIWFRGFPDGUDG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.23, ALogP 5.69, HBA 3, HBD 1, PSA 54.98, QED 0.49
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccnc3)n2n1
InChIKey: PDJLHUHTIYCYTA-LBPRGKRZSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 283.34, ALogP 1.97, HBA 6, HBD 2, PSA 75.34, QED 0.75
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: WQIHSOXKRYCWEW-RMGWGXNZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in high doxycyclin-treated HEK293 cell membranes assessed as increase in cAMP production after 15 mins by HTRF method
Measurement: EC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 1681.03
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3nc(-c4ccc(OCCN5CCOCC5)cc4)c4c(N)ncnc43)cc2)no1
InChIKey: SKDBXDGKLQALIZ-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of full length recombinant human His-tagged CDK7/Cyclin H/MNAT1 expressed in Baculovirus expression system by Z'Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 597.68, ALogP 4.71, HBA 11, HBD 3, PSA 158.48, QED 0.23
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc3[nH]c(N)nc3c2)c1
InChIKey: BIOWNCLYQIVDGS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to S1PR3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.5, ALogP 4.01, HBA 5, HBD 2, PSA 98.07, QED 0.5
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3cc(OC(F)(F)F)ccc23)cc1
InChIKey: RIUFXWHYQAUEAO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 303.24, ALogP 4, HBA 3, HBD 1, PSA 61.7, QED 0.78
Compound (SMILES): CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1cccc2cc[nH]c12.Cl
InChIKey: FVGILVJTMOEWMR-UHDJGPCESA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman after 12 resistant development passages under 0.15% v/v H2O2 assessed as reduction in staphyloxanthin levels under IC90 level after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 352.48, ALogP 5.98, HBA 1, HBD 1, PSA 19.03, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C(F)(F)F)cc1
InChIKey: CLDNGVXOQQESLI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Stabilization of LDHA in human A673 cell lysate preincubated for 20 mins followed by incubation at 70 degreeC for 10 mins by cellular thermal shift assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 584.6, ALogP 5.62, HBA 7, HBD 2, PSA 128.17, QED 0.26
Compound (SMILES): COc1nc(C2=NOC[C@H](c3cc4ccccc4o3)N2)ccc1-n1cnc(C)c1
InChIKey: YOJYAOMAAVBZQG-MRXNPFEDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 389.42, ALogP 3.35, HBA 8, HBD 1, PSA 86.7, QED 0.58
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(F)c3)CC2)nc2ccsc12
InChIKey: JDDQNPXLJRUERE-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 513.64, ALogP 6.85, HBA 7, HBD 1, PSA 74.07, QED 0.27
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2ccc(C(=O)O)c4cccnc24)C3=O)cc(C)c1Cl
InChIKey: QEACFIZDFCDWRW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 710.66, ALogP 8.89, HBA 7, HBD 1, PSA 102.48, QED 0.16
Compound (SMILES): Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)ncc1-c1ccc(-c2nc3c(ccn3C)c(=O)[nH]2)cc1
InChIKey: WCPTUQOMNJBIET-CALCHBBNSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of full length recombinant human His6-tagged PARP2 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 428.54, ALogP 3.49, HBA 6, HBD 2, PSA 78.84, QED 0.52
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2ccsc12
InChIKey: FSUTULJLVZNXGA-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 7.62 nM (pChEMBL 8.119999885559082)
Descriptors: MW 538.68, ALogP 5.81, HBA 8, HBD 2, PSA 117.16, QED 0.27
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3ccc(C(N)=O)c(F)c3)n2)nc1C1(c2ccccc2)CC1
InChIKey: YPTMZNNBDPEMOK-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: Inhibition of full length GST-tagged recombinant human CSNK1G3 expressed in baculovirus expression system
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 429.46, ALogP 2.84, HBA 7, HBD 2, PSA 125.6, QED 0.5
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IJUWOYISGCBYSL-GNDHHEKASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 949.13, ALogP -1.14, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): Cc1cc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc2n(C)c1=O
InChIKey: BMVCSXFOQPYKKC-UHFFFAOYSA-N
Target: Bromodomain and PHD finger-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULD4
Assay: Binding affinity to human BRPF3 by isothermal titration calorimetry
Measurement: Kd = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 353.4, ALogP 2.52, HBA 5, HBD 1, PSA 91.96, QED 0.78
Compound (SMILES): COC(CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C)c1ccccc1
InChIKey: CYJVECUASMVXNS-FCSVXRKUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at Rluc-tagged DOR receptor (unknown origin) expressed in human SH-5YSY cells co-expressing RGFP-fused to beta-arrestin-2 assessed as increase in DOR/beta-arrestin-2 protein interaction incubated for 5 mins in presence of coelenterazine by BRET assay
Measurement: EC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 351.49, ALogP 4.3, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCNC3)nc21
InChIKey: GPXCDUCDIFDAGL-ZDUSSCGKSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK4/cyclinD3 using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.89, ALogP 3.16, HBA 8, HBD 4, PSA 105.71, QED 0.5
Compound (SMILES): O=C1COc2c(N3CCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2N1
InChIKey: NQUFJLNBHRSFTR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2SR expressed in HEK293T cells co-expressing (EA)beta-arrestin2 assessed as induction of beta-arrestin2 recruitment after 5 hrs by chemiluminescence assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 437.5, ALogP 2.35, HBA 8, HBD 2, PSA 91.57, QED 0.43
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIKey: OQNGITUNHHCSOA-RISCZKNCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in EPO-stimulated human TF1 cells expressing stably integrated beta-lactamase reporter gene under control of STAT5 response elements in interferon regulatory factor 1 gene promoter by fluorescence assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 311.35, ALogP 1.83, HBA 6, HBD 2, PSA 105.96, QED 0.9
Compound (SMILES): C[C@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)c2cccc(=O)[nH]2)CO1
InChIKey: QYDASSGXBXGRBS-CKJXQJPGSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of Beta5 in human 20S immunoproteasome usingAc-WLA-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.43, ALogP -0.45, HBA 6, HBD 4, PSA 140.89, QED 0.41
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCOCCOCCCCc2ccccc2)C1
InChIKey: FEPLZHWENCAUEC-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in forskolin stimulated-HEK293 cells coexpressing renilla luciferase-fused Galphai1/GFP10-fused Ggamma2 assessed as inhibition of quinpirole-induced Galphai1 activation by BRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 423.56, ALogP 3, HBA 6, HBD 1, PSA 57.42, QED 0.46
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@@H]3CCCC[C@H]3N)nc21
InChIKey: ZYDSDRZMIWGATN-HZPDHXFCSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK6/cyclinD3 using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.95, ALogP 4.07, HBA 8, HBD 4, PSA 119.7, QED 0.46
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCCCCCCCCCOc2ccc3c(c2)NC(=O)CC3)C1
InChIKey: DNLVWUGWSPNABX-AREMUKBSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in forskolin stimulated-HEK293 cells coexpressing renilla luciferase-fused Galphai1/GFP10-fused Ggamma2 assessed as inhibition of quinpirole-induced Galphai1 activation by BRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 532.73, ALogP 5.81, HBA 6, HBD 2, PSA 77.29, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)cc1
InChIKey: JXSFBKRZYZNXNV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Stabilization of LDHA in human A673 cell lysate preincubated for 20 mins followed by incubation at 70 degreeC for 10 mins by cellular thermal shift assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 556.67, ALogP 5.48, HBA 7, HBD 2, PSA 128.17, QED 0.26
Compound (SMILES): O=c1[nH]c(-c2ccc(Oc3ccc(Cl)cc3Cl)cc2)nc2ccccc12
InChIKey: WZIWFRGFPDGUDG-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in yeast cells using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 383.23, ALogP 5.69, HBA 3, HBD 1, PSA 54.98, QED 0.49
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccnc3)n2n1
InChIKey: PDJLHUHTIYCYTA-LBPRGKRZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 283.34, ALogP 1.97, HBA 6, HBD 2, PSA 75.34, QED 0.75
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: WQIHSOXKRYCWEW-RMGWGXNZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in low doxycyclin-treated HEK293 cell membranes assessed as increase in cAMP production after 45 mins by HTRF method
Measurement: EC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1681.03
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3nc(-c4ccc(OCCN5CCOCC5)cc4)c4c(N)ncnc43)cc2)no1
InChIKey: SKDBXDGKLQALIZ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length recombinant human His-tagged CDK8/Cyclin C expressed in Baculovirus expression system by Z'Lyte assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 597.68, ALogP 4.71, HBA 11, HBD 3, PSA 158.48, QED 0.23
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc3[nH]c(N)nc3c2)c1
InChIKey: BIOWNCLYQIVDGS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Binding affinity to S1PR5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.5, ALogP 4.01, HBA 5, HBD 2, PSA 98.07, QED 0.5
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3cc(OC(F)(F)F)ccc23)cc1
InChIKey: RIUFXWHYQAUEAO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin)
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 303.24, ALogP 4, HBA 3, HBD 1, PSA 61.7, QED 0.78
Compound (SMILES): COc1nc(C2=NOC[C@H](c3cc4ccccc4o3)N2)ccc1-n1cnc(C)c1
InChIKey: YOJYAOMAAVBZQG-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 389.42, ALogP 3.35, HBA 8, HBD 1, PSA 86.7, QED 0.58
Compound (SMILES): Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)ncc1-c1ccc(-c2nc3c(ccn3C)c(=O)[nH]2)cc1
InChIKey: WCPTUQOMNJBIET-CALCHBBNSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length recombinant human His6-tagged PARP1 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.54, ALogP 3.49, HBA 6, HBD 2, PSA 78.84, QED 0.52
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3ccc(C(N)=O)c(F)c3)n2)nc1C1(c2ccccc2)CC1
InChIKey: YPTMZNNBDPEMOK-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of N-terminal His-tagged truncated recombinant human ECE1 expressed in mammalian expression system
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 429.46, ALogP 2.84, HBA 7, HBD 2, PSA 125.6, QED 0.5
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IJUWOYISGCBYSL-GNDHHEKASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 949.13, ALogP -1.14, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): Cc1cc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc2n(C)c1=O
InChIKey: BMVCSXFOQPYKKC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Binding affinity to human BRPF2 by isothermal titration calorimetry
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 353.4, ALogP 2.52, HBA 5, HBD 1, PSA 91.96, QED 0.78
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCNC3)nc21
InChIKey: GPXCDUCDIFDAGL-ZDUSSCGKSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK6/cyclinD3 using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.89, ALogP 3.16, HBA 8, HBD 4, PSA 105.71, QED 0.5
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIKey: OQNGITUNHHCSOA-RISCZKNCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cell membranes
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 311.35, ALogP 1.83, HBA 6, HBD 2, PSA 105.96, QED 0.9
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCOCCOCCCCc2ccccc2)C1
InChIKey: FEPLZHWENCAUEC-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpressing renilla luciferase-fused GalphaoA/GFP10-fused Ggamma2 by BRET assay
Measurement: EC50 = 350.8 nM (pChEMBL 6.460000038146973)
Descriptors: MW 423.56, ALogP 3, HBA 6, HBD 1, PSA 57.42, QED 0.46
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCCCCCCCCCOc2ccc3c(c2)NC(=O)CC3)C1
InChIKey: DNLVWUGWSPNABX-AREMUKBSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpressing renilla luciferase-fused GalphaoA/GFP10-fused Ggamma2 by BRET assay
Measurement: EC50 = 666.8 nM (pChEMBL 6.179999828338623)
Descriptors: MW 532.73, ALogP 5.81, HBA 6, HBD 2, PSA 77.29, QED 0.24
Compound (SMILES): O=c1[nH]c(-c2ccc(Oc3ccc(Cl)cc3Cl)cc2)nc2ccccc12
InChIKey: WZIWFRGFPDGUDG-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in yeast cells using 7-ethoxyresorufin as substrate by fluorescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 383.23, ALogP 5.69, HBA 3, HBD 1, PSA 54.98, QED 0.49
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccnc3)n2n1
InChIKey: PDJLHUHTIYCYTA-LBPRGKRZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 283.34, ALogP 1.97, HBA 6, HBD 2, PSA 75.34, QED 0.75
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3nc(-c4ccc(OCCN5CCOCC5)cc4)c4c(N)ncnc43)cc2)no1
InChIKey: SKDBXDGKLQALIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11B (SINGLE PROTEIN), Homo sapiens
UniProt: P21127
Assay: Inhibition of human GST-tagged CDK11 by Z'Lyte assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 597.68, ALogP 4.71, HBA 11, HBD 3, PSA 158.48, QED 0.23
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3cc(OC(F)(F)F)ccc23)cc1
InChIKey: RIUFXWHYQAUEAO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of TRPV1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.24, ALogP 4, HBA 3, HBD 1, PSA 61.7, QED 0.78
Compound (SMILES): COc1nc(C2=NOC[C@H](c3cc4ccccc4o3)N2)ccc1-n1cnc(C)c1
InChIKey: YOJYAOMAAVBZQG-MRXNPFEDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of amyloid beta 42 in human H4 cells expressing APP751 incubated overnight by ELISA
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 389.42, ALogP 3.35, HBA 8, HBD 1, PSA 86.7, QED 0.58
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3ccc(C(N)=O)c(F)c3)n2)nc1C1(c2ccccc2)CC1
InChIKey: YPTMZNNBDPEMOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5HT1A receptor (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 429.46, ALogP 2.84, HBA 7, HBD 2, PSA 125.6, QED 0.5
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IJUWOYISGCBYSL-GNDHHEKASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 949.13, ALogP -1.14, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): Cc1cc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc2n(C)c1=O
InChIKey: BMVCSXFOQPYKKC-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to human BRPF1 by isothermal titration calorimetry
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 353.4, ALogP 2.52, HBA 5, HBD 1, PSA 91.96, QED 0.78
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCOCCOCCCCc2ccccc2)C1
InChIKey: FEPLZHWENCAUEC-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpressing renilla luciferase-fused GalphaoA/GFP10-fused Ggamma2 assessed as inhibition of quinpirole-induced GalphaoA activation by BRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 423.56, ALogP 3, HBA 6, HBD 1, PSA 57.42, QED 0.46
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCCCCCCCCCOc2ccc3c(c2)NC(=O)CC3)C1
InChIKey: DNLVWUGWSPNABX-AREMUKBSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpressing renilla luciferase-fused GalphaoA/GFP10-fused Ggamma2 assessed as inhibition of quinpirole-induced GalphaoA activation by BRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 532.73, ALogP 5.81, HBA 6, HBD 2, PSA 77.29, QED 0.24
Compound (SMILES): O=c1[nH]c(-c2ccc(Oc3ccc(Cl)cc3Cl)cc2)nc2ccccc12
InChIKey: WZIWFRGFPDGUDG-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human liver CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by EROD assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 383.23, ALogP 5.69, HBA 3, HBD 1, PSA 54.98, QED 0.49
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccnc3)n2n1
InChIKey: PDJLHUHTIYCYTA-LBPRGKRZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli using using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 283.34, ALogP 1.97, HBA 6, HBD 2, PSA 75.34, QED 0.75
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3nc(-c4ccc(OCCN5CCOCC5)cc4)c4c(N)ncnc43)cc2)no1
InChIKey: SKDBXDGKLQALIZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R (538 to 910 residues) expressed in Baculovirus expression system by Z'Lyte assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 597.68, ALogP 4.71, HBA 11, HBD 3, PSA 158.48, QED 0.23
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3cc(OC(F)(F)F)ccc23)cc1
InChIKey: RIUFXWHYQAUEAO-UHFFFAOYSA-N
Target: Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95340
Assay: Binding affinity to SK2 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.24, ALogP 4, HBA 3, HBD 1, PSA 61.7, QED 0.78
Compound (SMILES): Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)ncc1-c1ccc(-c2nc3c(ccn3C)c(=O)[nH]2)cc1
InChIKey: WCPTUQOMNJBIET-CALCHBBNSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human TNKS2 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 0.4786 nM (pChEMBL 9.319999694824219)
Descriptors: MW 428.54, ALogP 3.49, HBA 6, HBD 2, PSA 78.84, QED 0.52
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3ccc(C(N)=O)c(F)c3)n2)nc1C1(c2ccccc2)CC1
InChIKey: YPTMZNNBDPEMOK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta-mediated AKT phosphorylation at ser473 residue in human JeKo1 cells preincubated for 60 mins followed by anti-IgM stimulation measured after 10 mins by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 429.46, ALogP 2.84, HBA 7, HBD 2, PSA 125.6, QED 0.5
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IJUWOYISGCBYSL-GNDHHEKASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 949.13, ALogP -1.14, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): Cc1cc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc2n(C)c1=O
InChIKey: BMVCSXFOQPYKKC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His tagged BRD4-BD1 incubated for 30 mins followed by addition of biotinylated peptide and further incubation for 30 mins measured by AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 353.4, ALogP 2.52, HBA 5, HBD 1, PSA 91.96, QED 0.78
Compound (SMILES): O=c1[nH]c(-c2ccc(Oc3ccc(Cl)cc3Cl)cc2)nc2ccccc12
InChIKey: WZIWFRGFPDGUDG-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human liver CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by EROD assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 383.23, ALogP 5.69, HBA 3, HBD 1, PSA 54.98, QED 0.49
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccnc3)n2n1
InChIKey: PDJLHUHTIYCYTA-LBPRGKRZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST tagged recombinant human DYRK3 expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 283.34, ALogP 1.97, HBA 6, HBD 2, PSA 75.34, QED 0.75
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3nc(-c4ccc(OCCN5CCOCC5)cc4)c4c(N)ncnc43)cc2)no1
InChIKey: SKDBXDGKLQALIZ-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of GST-tagged human DDR1 (440 to 876 residues) expressed in Baculovirus expression system by Z'Lyte assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 597.68, ALogP 4.71, HBA 11, HBD 3, PSA 158.48, QED 0.23
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3cc(OC(F)(F)F)ccc23)cc1
InChIKey: RIUFXWHYQAUEAO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 at a holding potential of 15 mV measured after 1 min by whole-cell manual patch clamp electrophysiology assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 303.24, ALogP 4, HBA 3, HBD 1, PSA 61.7, QED 0.78
Compound (SMILES): Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)ncc1-c1ccc(-c2nc3c(ccn3C)c(=O)[nH]2)cc1
InChIKey: WCPTUQOMNJBIET-CALCHBBNSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 428.54, ALogP 3.49, HBA 6, HBD 2, PSA 78.84, QED 0.52
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3ccc(C(N)=O)c(F)c3)n2)nc1C1(c2ccccc2)CC1
InChIKey: YPTMZNNBDPEMOK-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 429.46, ALogP 2.84, HBA 7, HBD 2, PSA 125.6, QED 0.5
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IJUWOYISGCBYSL-GNDHHEKASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R assessed as antagonist potency by alphascreen cAMP assay
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 949.13, ALogP -1.14, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): Cc1cc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc2n(C)c1=O
InChIKey: BMVCSXFOQPYKKC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of human His tagged BRD9 incubated for 30 mins followed by addition of biotinylated peptide and further incubation for 30 mins measured by AlphaScreen assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 353.4, ALogP 2.52, HBA 5, HBD 1, PSA 91.96, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3nc(-c4ccc(OCCN5CCOCC5)cc4)c4c(N)ncnc43)cc2)no1
InChIKey: SKDBXDGKLQALIZ-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of GST-tagged human DDR2 (427 to 855 residues) expressed in Baculovirus expression system by Z'Lyte assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 597.68, ALogP 4.71, HBA 11, HBD 3, PSA 158.48, QED 0.23
Compound (SMILES): Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)ncc1-c1ccc(-c2nc3c(ccn3C)c(=O)[nH]2)cc1
InChIKey: WCPTUQOMNJBIET-CALCHBBNSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of recombinant human His6-tagged PARP15 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 428.54, ALogP 3.49, HBA 6, HBD 2, PSA 78.84, QED 0.52
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3ccc(C(N)=O)c(F)c3)n2)nc1C1(c2ccccc2)CC1
InChIKey: YPTMZNNBDPEMOK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 429.46, ALogP 2.84, HBA 7, HBD 2, PSA 125.6, QED 0.5