lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC[C@@H](Nc2cccc(-c3cnc4ccccn34)n2)C1
InChIKey: PHEHGUVLTVIRPC-CYBMUJFWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 293.37, ALogP 2.51, HBA 5, HBD 1, PSA 45.46, QED 0.81
Compound (SMILES): COc1ccc(Nc2cnc(Nc3cc(C)cc(F)c3)c(C(N)=O)c2)c(F)c1
InChIKey: SVSPKMKGOSJCAP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (1060 to end residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using IGF1Rtide as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 384.39, ALogP 4.26, HBA 5, HBD 3, PSA 89.27, QED 0.59
Compound (SMILES): CC(C)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: IIUKZOYEXWDWCJ-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 428.94, ALogP 5.52, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): Cc1cn2c(-c3ccc(N4CCC=CS4(=O)=O)cc3)c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c2cn1
InChIKey: ZDTYSBUFBPQPEZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 566.64, ALogP 5.02, HBA 8, HBD 1, PSA 132.78, QED 0.31
Compound (SMILES): O=C(N[C@H]1C[C@H](c2ccccc2)N(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: IEGHYQRYKSAOEE-OREGWCPLSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 520.51, ALogP 3.7, HBA 4, HBD 2, PSA 91.4, QED 0.55
Compound (SMILES): COc1cccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc12
InChIKey: XDZLRJFASULYJG-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 407.45, ALogP 4.23, HBA 5, HBD 1, PSA 85.61, QED 0.54
Compound (SMILES): CC(F)(F)CNCCCN1C(=O)c2ccccc2C1=O
InChIKey: SNQAVXODGFCZRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 282.29, ALogP 1.92, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(C(=O)NCC(C)C)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: SMQVHYHWQKDEIW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 926.14, ALogP 4.2, HBA 13, HBD 2, PSA 188.82, QED 0.17
Compound (SMILES): COc1ccc(Nc2cnc(Nc3cc(C)cc(F)c3)c(C(N)=O)c2)cc1
InChIKey: LPVMMRLEDWSHCD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (1060 to end residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using IGF1Rtide as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 366.4, ALogP 4.12, HBA 5, HBD 3, PSA 89.27, QED 0.61
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(Oc4ccccc4)cc3)cc2C(N)=O)c1
InChIKey: PIEDRUHHFBFIPR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (1060 to end residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using IGF1Rtide as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 428.47, ALogP 5.91, HBA 5, HBD 3, PSA 89.27, QED 0.34
Compound (SMILES): C[N+](C)(C)CCc1c[nH]c2cccc(O)c12.[I-]
InChIKey: QNUXJABHEYPNKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition constant
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 219.31, ALogP 2.12, HBA 1, HBD 2, PSA 36.02, QED 0.76
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2c[nH]c3ccccc23)C1=O)Nc1nccs1
InChIKey: XJIHKUAJYMFGSK-QPEQYQDCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) 667-676- (2, 4-dinitrophenyl) Lys-Arg-Arg amide trifluoroacetate as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence spectrometric analysis
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 384.44, ALogP 3.3, HBA 6, HBD 2, PSA 95.16, QED 0.67
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCN3CCC(c4ccc5c(c4)C(C)(C)c4nc(=O)c6c(Cl)cccc6n4-5)CC3)no2)C(C)C)cc1
InChIKey: SPYDQPKKJXKFTG-ZXMLYSJBSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 904.53, ALogP 7.94, HBA 12, HBD 2, PSA 155.92, QED 0.12
Compound (SMILES): CCc1cc(-c2cnc(OC)nc2)ccc1N(C)c1cc2c(cn1)ncn2C
InChIKey: LBYLDNRPHCLICP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 (795 to 1124 residues) using polyGT as substrate incubated for 45 mins by microplate reader analysis
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 374.45, ALogP 3.76, HBA 7, HBD 0, PSA 68.96, QED 0.53
Compound (SMILES): COc1ccc(CN2[C@@H]3C[C@H]2CN(c2ccc(-c4cc(OCC5CCN(C(=O)CCCCCCN6CCC(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8)CC6)CC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: KLKOZYTUUMBVDA-FDLGNULTSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 988.21, ALogP 6.34, HBA 14, HBD 1, PSA 181.84, QED 0.08
Compound (SMILES): C[C@@H]1COCCN1c1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(S(C)(=O)=O)c3)n2)n1
InChIKey: KRAUPFZDHJNTJL-CQSZACIVSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 504.59, ALogP 1.41, HBA 10, HBD 2, PSA 135.52, QED 0.49
Compound (SMILES): Cc1ccccc1CCNc1c(Nc2ccc(Cl)cc2)c(=O)c1=O
InChIKey: RVROSGZNUJOOKC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Negative allosteric modulation of CD-1 mouse CB1 receptor extracted from cerebellum membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 340.81, ALogP 3.64, HBA 4, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): C=CCNC(=O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: ZPJBVASAYRHGKO-GKFVBPDJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in HEK293-CNG cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 401.59, ALogP 5.98, HBA 3, HBD 1, PSA 55.4, QED 0.17
Compound (SMILES): Nc1nc(OCc2ccc3c(c2)OCO3)c2nc[nH]c2n1
InChIKey: RCSIXGPWIQUBAG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 285.26, ALogP 1.24, HBA 7, HBD 2, PSA 108.17, QED 0.74
Compound (SMILES): COc1cc(Nc2ncnc3c(OC)c(OC)c(OC)cc23)c(Cl)cc1Cl
InChIKey: FZERCRIUDBKQPB-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNF-alpha induced NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by TNF-alpha addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.26, ALogP 4.71, HBA 7, HBD 1, PSA 74.73, QED 0.63
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCN(c5cccc6c5CCO6)CC4)n3-2)OCCO1
InChIKey: CWSGSAWXQMRADO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential measured for 7 to 10 mins by automated patch clamp method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 479.97, ALogP 3.02, HBA 8, HBD 0, PSA 64.88, QED 0.56
Compound (SMILES): C=CC(=O)NCc1c(CNC(=O)c2cnc3ncc(F)cn23)ccc(Oc2ccc(F)cc2)c1F
InChIKey: ZYCMWBWAEPKZAF-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1-regulated Cyr61 gene expression in human NCI-H226 cells
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 481.43, ALogP 3.67, HBA 6, HBD 2, PSA 97.62, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3ccc(Br)cc3)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: ZKOKHINJGQPGPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 385.5 nM (pChEMBL 6.409999847412109)
Descriptors: MW 563.46, ALogP 2.83, HBA 6, HBD 3, PSA 152.66, QED 0.42
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(-c4ccco4)cc3)cc2C(N)=O)c1
InChIKey: GJSUTYCBIQIOOH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (1060 to end residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using IGF1Rtide as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 402.43, ALogP 5.38, HBA 5, HBD 3, PSA 93.18, QED 0.4
Compound (SMILES): Cc1cccc(C#Cc2c(-c3ccc(OCC(=O)NC4CC4)cc3)oc3cc(O)c(C(=O)O)cc23)c1
InChIKey: IBIZFJSRCGPCEZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 481.5, ALogP 4.87, HBA 5, HBD 3, PSA 109, QED 0.34
Compound (SMILES): Fc1cccc2[nH]ccc12
InChIKey: ZWKIJOPJWWZLDI-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30561
Assay: Displacement of [3H]-TCDD from AhR in mouse Hepa1c1c7 cell cytosolic lysate by competitive binding assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 135.14, ALogP 2.31, HBA 0, HBD 1, PSA 15.79, QED 0.57
Compound (SMILES): c1cc(NC2CCCC2)nc(-c2cnc3ccccn23)c1
InChIKey: VREAUBRGCKEXIG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 278.36, ALogP 3.75, HBA 4, HBD 1, PSA 42.22, QED 0.79
Compound (SMILES): CN1CCCN(Cc2ccc(-c3cnc(N)c(C(=O)Nc4cc(O)cc(O)c4)n3)cc2)CC1
InChIKey: WCJHMVNGXJGZIE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 448.53, ALogP 2.53, HBA 8, HBD 4, PSA 127.84, QED 0.47
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: PQVANVSDCRSXBG-RIYZIHGNSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of MRE11 in human U2OS cells assessed as inhibition of pS4/S8 RPA 32 level incubated for 1 hr followed by treatment with camptothecin for 3 hrs by quantitative high-throughput immunofluorescence microscopy
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 363.4, ALogP 3.77, HBA 6, HBD 3, PSA 106.24, QED 0.37
Compound (SMILES): C1=C(c2ccco2)CCOC12CCN(Cc1ccccc1)CC2
InChIKey: WRJKTGQHXYUNDI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]unlike-ifenprodil from human recombinant GluN2B NMDA receptor expressed in mouse LTK- assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 309.41, ALogP 4.12, HBA 3, HBD 0, PSA 25.61, QED 0.85
Compound (SMILES): N[C@H]1C[C@@H](Oc2nc(-n3cnc4ccccc43)ncc2Cl)C1
InChIKey: NCKVODCYFKZSJY-AOOOYVTPSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of eIF4E phosphorylation at Ser209 residue in human MV4-11 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 315.76, ALogP 2.34, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCN3CCCC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: IEOQAZZCYBXYMQ-PLQXJYEYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 729.95, ALogP 8.18, HBA 9, HBD 0, PSA 116.28, QED 0.19
Compound (SMILES): COc1cc(-c2nc(Nc3ccc4nc(C)cc(N)c4c3)c3sccc3n2)cc(OC)c1OC
InChIKey: XVEDBNJFEXTJBL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal FLAG-tagged recombinant full length human PRMT1 extracted from baculovirus expression system preincubated for 10 mins followed by substrate addition and measured after 3 hrs by MTase-Glo detection reagent based luminescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.56, ALogP 5.57, HBA 9, HBD 2, PSA 104.41, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1nc(N)ccc1/N=N/c1ccccc1
InChIKey: OSBQDQFZPRVCJV-VTXMHGDESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 nsp12 expressed in Escherichia coli BL21 (DE3) cells using biotinylated EZ-link NHS-LC-LC assessed as dissociation constant at 6.25 to 100 uM incubated for 180 sec by BLI assay
Measurement: Kd = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 410.48, ALogP 4.42, HBA 7, HBD 2, PSA 122.27, QED 0.72
Compound (SMILES): O=C1Cc2cc(Br)ccc2N1
InChIKey: VIMNAEVMZXIKFL-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30561
Assay: Displacement of [3H]-TCDD from AhR in mouse Hepa1c1c7 cell cytosolic lysate by competitive binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 212.05, ALogP 1.94, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3csc(NC(=O)C(C)(C)NC(=O)c4ccn(S(C)(=O)=O)c4)n3)n2)C[C@H](C)O1
InChIKey: FCNJOSSLYOOGCK-IYBDPMFKSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 546.68, ALogP 2.58, HBA 10, HBD 2, PSA 135.52, QED 0.46
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](n2cc(CCc3ccc4c(n3)NCCC4)cn2)C1
InChIKey: IITDFLPWQNTSGH-BVAGGSTKSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 471.61, ALogP 4.37, HBA 6, HBD 2, PSA 83.28, QED 0.51
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3cccc(C#N)c3)cc2C(N)=O)c1
InChIKey: NOTIKRUIEDATRX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (1060 to end residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using IGF1Rtide as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 361.38, ALogP 3.99, HBA 5, HBD 3, PSA 103.83, QED 0.64
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: AJCFIXKSQZADIV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 940.07, ALogP 5.01, HBA 13, HBD 2, PSA 171.75, QED 0.16
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2nc(-c3ccc(Br)cc3)cc(-c3ccc(C(C)C)cc3)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: YDXLTWONPQXDID-HXBJCGEWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive inhibition of PTP1B (unknown origin) assessed as inhibition constant by Lineweaver-Burk plot analysis
Measurement: Ki = 12410 nM (pChEMBL 4.909999847412109)
Descriptors: MW 757.66, ALogP 5.07, HBA 12, HBD 2, PSA 164.27, QED 0.16
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCC(C(N)=O)CC4)cc3OC)n2)c2ccccc21
InChIKey: IHLBJKIZMDZNMJ-BMSJAHLVSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of full-length recombinant LSD1 (123 to 852 residues)(unknown origin)/CoREST (305 to 482 residues)(unknown origin) extracted from Escherichia coli using H3K4me2 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by HRP/Amplex Red based fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 525.61, ALogP 4.21, HBA 8, HBD 3, PSA 127.4, QED 0.29
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: AWVHOQUZEAELJK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 982.11, ALogP 4.89, HBA 13, HBD 2, PSA 188.82, QED 0.15
Compound (SMILES): C=C(CO)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: JKPHCDRMSMNXQA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 534.58, ALogP 4.45, HBA 8, HBD 3, PSA 144.73, QED 0.25
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCC(=O)NO)c4)c3)cc2)no1
InChIKey: JWOVLFCCQLMOIW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed substrate addition and measured after 1 hr by Synergy MX microplate reader analysis
Measurement: IC50 = 4868 nM (pChEMBL 5.309999942779541)
Descriptors: MW 519.56, ALogP 4.95, HBA 9, HBD 4, PSA 156.43, QED 0.18
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(F)c(F)c2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: JKUDOEOLQLFZCF-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease using varying concentration of (Z)-Arg-Leu-Arg-Gly-Gly-4-methyl-coumaryl-7-amide as substrate by Dixon plot analysis
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 458.51, ALogP 5.85, HBA 2, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): Cn1c(/C=C/C(=O)NO)ccc1/C=C/C(=O)c1cccnc1
InChIKey: VPFTVNFXPPRSLN-CDJQDVQCSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 297.31, ALogP 1.83, HBA 5, HBD 2, PSA 84.22, QED 0.38
Compound (SMILES): CN(CC(F)CN)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: JQEMQZFYYGZKAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 291.3, ALogP 0.51, HBA 5, HBD 1, PSA 106.54, QED 0.61
Compound (SMILES): C[C@@H](N(C)Cc1ccc(C#Cc2ccc(F)cc2F)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: PAWURIHEINFAKS-WHLCRQNOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 508.52, ALogP 4.64, HBA 5, HBD 1, PSA 54.18, QED 0.29
Compound (SMILES): CC1(c2ccc3ncc(-c4cccc(N[C@H]5CNC[C@@H]5F)n4)n3c2)CC1
InChIKey: CUCSDZMCHJSJBU-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 351.43, ALogP 3.17, HBA 5, HBD 2, PSA 54.25, QED 0.76
Compound (SMILES): CCc1nc(C2CCCCC2)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: MVIVJMQPFONJTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 381.2 nM (pChEMBL 6.420000076293945)
Descriptors: MW 597.73, ALogP 8.57, HBA 6, HBD 2, PSA 93.28, QED 0.2
Compound (SMILES): COc1ccc(C(CN(C)C)NC(=O)COc2ccc(-c3cccc4c3OCC4)cc2Cl)cc1
InChIKey: ICNXLHPSHDXQOG-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Antagonist activity at human MC5 receptor expressed in HEK293 cells assessed as inhibition of ACTH-induced cAMP accumulation measured after 70 mins incubation by fluorescence analysis
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 480.99, ALogP 4.75, HBA 5, HBD 1, PSA 60.03, QED 0.48
Compound (SMILES): C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc2[nH]ncc2c1
InChIKey: ZAJZOVWWGYBANM-HXOBKFHXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 363.5, ALogP 4.19, HBA 3, HBD 2, PSA 52.15, QED 0.69
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCC(CN5CC(N6CCC(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8)CC6)C5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: BXFYSJTZDCTNOP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 994.16, ALogP 5.75, HBA 13, HBD 2, PSA 171.75, QED 0.14
Compound (SMILES): Cc1nn(C)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: DVTSMPKZIZMYQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of full length N-terminal GST-tagged human recombinant LCK expressed in insect cells using EQEDEDEPEGIYGVLE-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 403.45, ALogP 2.19, HBA 9, HBD 2, PSA 129.43, QED 0.52
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCCc2ccccc2C1
InChIKey: YHFSNCYNXBEOGL-JYFHCDHNSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 647.68, ALogP 5.24, HBA 5, HBD 3, PSA 127.25, QED 0.31
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCC2(CC2)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: PFCLAPQUIKLTKZ-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 537.68, ALogP 5.45, HBA 6, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): CCC(N)(CC)c1ccnc(Nc2cc3cc(-c4cnnn4C)nc(N)c3cn2)c1
InChIKey: MVYWULXPOKYILU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of MASTL in human MIA PaCa-2 cells assessed as reduction in ENSA phosphorylation incubated for 1 hr by sandwich ELISA
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 403.49, ALogP 3.12, HBA 9, HBD 3, PSA 133.45, QED 0.45
Compound (SMILES): CNc1nc(Nc2cn(C)nc2C)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: BUGHKAJGIGJJGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of full length N-terminal GST-tagged human recombinant LCK expressed in insect cells using EQEDEDEPEGIYGVLE-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.43, ALogP 1.35, HBA 10, HBD 3, PSA 141.46, QED 0.46
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1
InChIKey: IHFORQBTLUVIRJ-TUGCOKMYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 679.68, ALogP 3.83, HBA 7, HBD 4, PSA 156.71, QED 0.27
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(O)cc2O)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: DPEPOVOGTGJOOO-KIBLKLHPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 509.97, ALogP 3.59, HBA 7, HBD 4, PSA 142.08, QED 0.22
Compound (SMILES): CC1(C)NCCC1Nc1cccc(-c2cnc3ccc(C(F)F)cn23)n1
InChIKey: VHSYEXAGYXKQAC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 357.41, ALogP 3.89, HBA 5, HBD 2, PSA 54.25, QED 0.74
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: DFRCWTUTCXKAME-UANKQKGFSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at RXFP3 (unknown origin) expressed in CHO cells co-transfected with pCRE-galactosidase reporter plasmid assessed as inhibition of forskolin-induced cAMP accumulation incubated for 6 hrs by reporter gene assay
Measurement: EC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 3546.19
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(NC(=O)CCCCCCCNc3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1
InChIKey: FGCPJJYYYNBUBD-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His tagged human recombinant HDAC3 (1 to 428 end residues)/N-terminal GST-tagged human NcoR2 expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 727.79, ALogP 3.8, HBA 9, HBD 6, PSA 194.91, QED 0.07
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(C)c(C)c3)cc2C(N)=O)c1
InChIKey: PYNYNZBCBMAKPZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (1060 to end residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using IGF1Rtide as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 364.42, ALogP 4.73, HBA 4, HBD 3, PSA 80.04, QED 0.61
Compound (SMILES): CCN(C)C(=O)Oc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC
InChIKey: MYFMLWCQCGTXER-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate incubated for 3 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.51, ALogP 4.24, HBA 4, HBD 0, PSA 59.08, QED 0.71
Compound (SMILES): O=C(O)[C@H](c1ccc(C2CC2)cc1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: FMVBXUNMYNNLGD-RPBOFIJWSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 449.6, ALogP 4.56, HBA 5, HBD 2, PSA 74.69, QED 0.52
Compound (SMILES): Cn1cnc2ccc(-c3nc4ccc(C5CC5)cc4n(-c4ccc(OC(F)F)cc4)c3=O)cc21
InChIKey: NUDCLFKYISXLOA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.47, ALogP 5.42, HBA 6, HBD 0, PSA 61.94, QED 0.35
Compound (SMILES): CC(F)CNCCCCN1C(=O)c2ccccc2C1=O
InChIKey: OCLLEYOLVJPLJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 278.33, ALogP 2.01, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2noc(C3CC3)c2-c2cn(C3CCNCC3)cn2)c2c(N)ncnc21
InChIKey: SJYQSRASAHUXHU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 433.52, ALogP 3.31, HBA 10, HBD 2, PSA 125.5, QED 0.49
Compound (SMILES): Cl.Cn1cc(-c2ccnc(Nc3cccc(N)c3)n2)c2ccccc21
InChIKey: ZSVWQXIFVKXHGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using TK-biotin as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5.251 nM (pChEMBL 8.279999732971191)
Descriptors: MW 315.38, ALogP 3.96, HBA 5, HBD 2, PSA 68.76, QED 0.56
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCc2ccccn2)c1=O
InChIKey: NYSNETMCJLQBKA-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-terminal His6-tagged recombinant human AspH (315 to 758 residues) extracted from Escherichia coli BL21 (DE3) cells using hFX-CP/2-OG as substrate by SPE-MS analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 369.33, ALogP 0.55, HBA 7, HBD 3, PSA 130.75, QED 0.58
Compound (SMILES): O=C(OC1CCOC2(CCN(Cc3ccccc3)CC2)C1)c1ccccc1
InChIKey: ZIMFUVLCKQDHJR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]unlike-ifenprodil from human recombinant GluN2B NMDA receptor expressed in mouse LTK- assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 365.47, ALogP 4.06, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): O=C(CCCCCCCC(=O)N[C@@H]1C[C@H]1c1ccccc1)NO
InChIKey: SBDYWGJLVKTMOT-JKSUJKDBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 318.42, ALogP 2.89, HBA 3, HBD 3, PSA 78.43, QED 0.35
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)C5CC6(C5)CC(N5CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC5)C6)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: SSMPVAVGMJUENN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1049.2
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: KRCXUZQLHSHEFO-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 535.19, ALogP 6.26, HBA 5, HBD 2, PSA 118.41, QED 0.29
Compound (SMILES): C=CC(=O)N1CC(n2cc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c(C(N)=O)c4cnc(C)cn34)cn2)C1
InChIKey: SKRQZFUZIUOYER-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 534.58, ALogP 3.73, HBA 9, HBD 1, PSA 133.53, QED 0.31
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C2(C)COC2)c1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: IHHGPZLOCCLXRX-UEXGIBASSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 554.67, ALogP 2.75, HBA 10, HBD 2, PSA 119.84, QED 0.41
Compound (SMILES): CCOc1ccc(Oc2ccc(C(=O)/C=C/c3cc(O)c(O)c(Br)c3Br)cc2)cc1
InChIKey: CEFMFFITHQUXKR-LFYBBSHMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 534.2, ALogP 6.71, HBA 5, HBD 2, PSA 75.99, QED 0.2
Compound (SMILES): O=C(O)CCCCCCCN1CCC(Oc2ccccc2Cc2ccccc2)CC1
InChIKey: XDCCAVROVJJWSR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as dissociation constant incubated for 4 hrs by competitive binding assay
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 409.57, ALogP 5.55, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): CC1(C)CCO[C@H](c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)C1
InChIKey: OOSDQTBTPKQGMK-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 521.7, ALogP 5.56, HBA 6, HBD 2, PSA 83.92, QED 0.4
Compound (SMILES): COc1ccc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2c1
InChIKey: LRMVBIGTJPEQJI-JSGCOSHPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 327.36, ALogP 2.13, HBA 6, HBD 2, PSA 63.48, QED 0.77
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1C(F)(F)F
InChIKey: ISPYPHXHEDSXHR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET M918T mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 571.61, ALogP 5.58, HBA 8, HBD 0, PSA 72.2, QED 0.26
Compound (SMILES): CCNC(=O)c1cn2nc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc2n1C1CCC2(CC1)OCCO2
InChIKey: BKZXNAHNNDDZNZ-AZUAARDMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of wild type EGFR phosphorylation in mouse BaF3 cells incubated for 3 hrs by microplate reader based analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 542.62, ALogP 2.84, HBA 11, HBD 2, PSA 120.07, QED 0.46
Compound (SMILES): O=C(O)CCCCN1CCC(Oc2ccccc2Cc2ccccc2)CC1
InChIKey: MGOLHFNFZCLTBU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as dissociation constant incubated for 4 hrs by competitive binding assay
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 367.49, ALogP 4.38, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(COC)CCN(CC(=O)N2CCCCC2)CC1
InChIKey: SLDVLGWOEUKMEI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu-opioid receptor stably expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 45 mins at pH 7.4 by HTRF assay
Measurement: EC50 = 512.4 nM (pChEMBL 6.289999961853027)
Descriptors: MW 401.55, ALogP 2.92, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): O=C(NCCCc1ccc2c(n1)NCCC2)[C@@H]1CCN([C@H](C(=O)O)c2ccccc2)C1
InChIKey: JDWKCGNUQJKHNO-CTNGQTDRSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 422.53, ALogP 2.64, HBA 5, HBD 3, PSA 94.56, QED 0.57
Compound (SMILES): COc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: XZYLEBVCNBTCLO-BGYRXZFFSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 646.82, ALogP 7.71, HBA 8, HBD 0, PSA 113.04, QED 0.24
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(NCCO)cn1)CC1CC1
InChIKey: LDRRHGDZPHJXTG-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Binding affinity to LIMK1 (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 480.59, ALogP 3.34, HBA 6, HBD 3, PSA 111.63, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)no1
InChIKey: QBLCTUDIQMFGIS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed substrate addition and measured after 1 hr by Synergy MX microplate reader analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 519.56, ALogP 5.13, HBA 9, HBD 4, PSA 156.43, QED 0.11
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3[nH]c(C4CCC4)nc3C)oc12
InChIKey: JYSBKMOREIKFOJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 21.43 nM (pChEMBL 7.670000076293945)
Descriptors: MW 555.65, ALogP 7.54, HBA 6, HBD 2, PSA 93.28, QED 0.23
Compound (SMILES): Cc1cc2[nH]c(=O)c(N)c(-c3ccc(F)c4[nH]ncc34)c2nc1C#CC(C)(C)O
InChIKey: XLRGLZZRFWIQQB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to NanoLuc-fused WEE1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 391.41, ALogP 2.62, HBA 5, HBD 4, PSA 120.68, QED 0.37
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(O)c(O)c(Br)c2)cc1Br
InChIKey: JJMRBJNWHLFUFW-DUXPYHPUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.08, ALogP 4.53, HBA 4, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(Br)cc14
InChIKey: ZZVAJOIZJVCIBQ-ZQUMFQRDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.3, ALogP 3.59, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): Cn1cnnc1[C@@H](c1cccc(-n2cc(Br)c3cc(CN[C@@H]4CCOC4)[nH]c3c2=O)c1)C1CCC1
InChIKey: QMEPQGUHESNGDD-WZONZLPQSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of CBL-B in human Jurkat cells assessed as reduction in CD28 stimulated IL-2 release preincubated for 1 hr followed by anti-CD28 antibody addition and measured after 4 hrs by Nano-Gio HiBiT lytic reagent based plate reader assay
Measurement: EC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 537.46, ALogP 4.02, HBA 7, HBD 2, PSA 89.76, QED 0.37