lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(C)S(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(N)n2)c1
InChIKey: CCAHZIIOLWWMSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal His-tagged human B-Raf kinase domain (448 to 723 residues) expressed in Escherichia coli BL21 (DE3) by Lanthascreen assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 446.6, ALogP 3.76, HBA 7, HBD 2, PSA 114.1, QED 0.6
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c2OC(c2ccccc2)CC3=O)[C@@H](O)C1
InChIKey: YUBKIQYQCNIXLH-GTDUKUAFSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 369.42, ALogP 2.58, HBA 6, HBD 3, PSA 90.23, QED 0.75
Compound (SMILES): O=Cc1ccc(-c2ccc(OC(F)F)cc2)cc1
InChIKey: ZDUWNDRABVIGLB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulation of human D1R expressed in SK-N-MC cells assessed as inhibition of DA-induced cAMP production pretreated with compound for 15 mins followed by dopamine EC70 addition measured after 15 mins by HTRF assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 248.23, ALogP 3.77, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)cc3F)ccnc2cc1OCCCN(C)C
InChIKey: OUQYMPVCXDWPGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 590.7, ALogP 6.04, HBA 9, HBD 2, PSA 102.77, QED 0.19
Compound (SMILES): COc1cccc(-c2ccc3c(ccn3Cc3coc(/C=C/c4ccc(C(F)(F)F)cc4)n3)c2)c1
InChIKey: GVYWQBRKNKWGFU-KPKJPENVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 474.48, ALogP 7.54, HBA 4, HBD 0, PSA 40.19, QED 0.26
Compound (SMILES): O=C(c1ccccc1-c1nc(-c2ccc(C(F)(F)F)cc2)no1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: VJXPGWAIDOHMFG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 590.52, ALogP 6.32, HBA 6, HBD 0, PSA 71.7, QED 0.23
Compound (SMILES): C=CC(=O)N1CCC(c2c[nH]c3ncnc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)c23)CC1
InChIKey: VIXGYUYDHVULPU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 539.66, ALogP 5.88, HBA 4, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): N#Cc1ccc(-c2ccc(O)cc2F)[nH]1
InChIKey: AZKSWZIVJNOUGU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human Androgen receptor expressed in African green monkey CV-1 cells measured by ARE-luciferase assay
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 202.19, ALogP 2.4, HBA 2, HBD 2, PSA 59.81, QED 0.75
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2ccc3nc(Cl)ccc3c2)[C@@H](O)[C@H]1O
InChIKey: VGQXYMIMVTUJPT-BGIGGGFGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MTase activity of SARS-CoV-2 NSP14 expressed in Escherichia coli BL21(DE3) using GpppA and SAM as substrate preincubated for 15 mins followed by SAM addition incubated for 15 mins by LC-MS/MS analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 491.92, ALogP 0.21, HBA 11, HBD 4, PSA 178.37, QED 0.28
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@@H](C)OC(=O)N3)CC1)c1ccc(Cl)cc1.O=CO
InChIKey: YIGDBQSPOIETJJ-KQKCUOLZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 472.98, ALogP 3.18, HBA 7, HBD 2, PSA 99.69, QED 0.67
Compound (SMILES): C=CC(=O)N1CC=C(c2c[nH]c3ncnc(-c4ccc(CNC(=O)c5ccccc5)c(F)c4)c23)CC1
InChIKey: MLZFQUIEECNEMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 481.53, ALogP 4.5, HBA 4, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): O=C(COc1ccc2ccccc2c1)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O
InChIKey: WTBFWRMJKQRAPW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to wildtype Mcl-1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 611.52, ALogP 6.7, HBA 5, HBD 1, PSA 75.71, QED 0.2
Compound (SMILES): CC1(C)CN(C(=O)[C@H](Cc2ccc(C#N)cc2)NC(=O)Nc2ccc(F)cc2)Cc2cc(F)ccc21
InChIKey: VIPWDJIMPQTSHD-VWLOTQADSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 488.54, ALogP 4.89, HBA 3, HBD 2, PSA 85.23, QED 0.54
Compound (SMILES): Clc1ccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: OFRYEKCADGLSOA-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.97, ALogP 5.14, HBA 4, HBD 2, PSA 75.18, QED 0.33
Compound (SMILES): Cc1cccc(C)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1
InChIKey: BEULUOOKZZIGIY-VWLOTQADSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 3841 nM (pChEMBL 5.420000076293945)
Descriptors: MW 519.73, ALogP 5.32, HBA 5, HBD 2, PSA 79.26, QED 0.45
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C
InChIKey: PTKOIQBMLNOGIV-IIZANFQQSA-N
Target: Dipeptidyl peptidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY33
Assay: Inhibition of DPP3 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 646.79, ALogP 2.12, HBA 6, HBD 6, PSA 186.72, QED 0.15
Compound (SMILES): Cc1ccc(Cn2ncc(C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)c2N)cc1
InChIKey: UWKMEEDDRJBVMR-DEOSSOPVSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using Acetyl-K- P-R-AFC as substrate by fluorescence based spectrofluorimetric analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 483.93, ALogP 4.31, HBA 6, HBD 2, PSA 102.48, QED 0.58
Compound (SMILES): CCCCCCCCCCSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: YOMFCYWNOCWSBC-QUHOFJIWSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged SmBiT tracer from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: IC50 = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 3401.06
Compound (SMILES): O=C(NCC(F)F)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: HOVDQMJKIHWTMK-GSDHBNRESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 584.66, ALogP 2.77, HBA 5, HBD 3, PSA 116.84, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(C(=O)O)(c2ccc(Cl)cc2)CC1
InChIKey: BBISGFJIKYHGHR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of GST-tagged human MLL1 (1147 to 1203 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 293.75, ALogP 2.47, HBA 2, HBD 1, PSA 57.61, QED 0.87
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3cnn(C4CCN(C(C)C)CC4)c3)n2)c1Cl
InChIKey: QPGRMRIBWAFOOC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild-type FGFR1 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 584.51, ALogP 5.99, HBA 11, HBD 2, PSA 115.14, QED 0.24
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1CC1CCOCC1
InChIKey: KJNGOTGGHJKMLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 415.3 nM (pChEMBL 6.380000114440918)
Descriptors: MW 397.48, ALogP 4.86, HBA 5, HBD 1, PSA 68.62, QED 0.47
Compound (SMILES): CN1CC=C(c2cnc(NCC3Cc4cc(F)ccc4O3)c3cncnc23)CC1
InChIKey: HQECZDLCJWLHIF-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 391.45, ALogP 3.3, HBA 6, HBD 1, PSA 63.17, QED 0.74
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4ccc(O)c(F)c4[nH]3)C[C@H]2C)n1
InChIKey: HUMLFHVOQQAUKN-SNVBAGLBSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 expressed in CHO-K1 cells measured after 10 mins in presence of CXCL10 by FLIPR analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 538.53, ALogP 3.5, HBA 9, HBD 2, PSA 116.06, QED 0.38
Compound (SMILES): O=c1c2ccccc2[se]n1-c1cc(Cl)ccc1F
InChIKey: ZXWUQYDBHXZGPS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease expressed in Escherichia coli BL21 (DE3) using Ac-LRGG-ACC as substrate preincubated for 10 mins by spectrofluorometry
Measurement: IC50 = 2067 nM (pChEMBL 5.679999828338623)
Descriptors: MW 326.62
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)NCc1ccc(O)cc1
InChIKey: ZYNQZRCXJKPMEE-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX-2 assessed as by fluorescence based microplate reader assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 366.85, ALogP 5.03, HBA 3, HBD 3, PSA 61.36, QED 0.59
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)c(OC)c2O)c(N)c(-c2ccc3c(n2)C(=O)C(N)=C(OC)C3=O)n1
InChIKey: BQIQSIJCPXGLFQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L3 (SINGLE PROTEIN), Homo sapiens
UniProt: P15374
Assay: Inhibition of UCHL3 (unknown origin) incubated for 20 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 506.47, ALogP 2.1, HBA 12, HBD 3, PSA 186.18, QED 0.41
Compound (SMILES): COc1cccc(Cn2c(=O)oc3cc(-c4cnc5cc[nH]c5c4)ccc32)c1
InChIKey: GIXOCQAQMFZUQA-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 4.19, HBA 5, HBD 1, PSA 73.05, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CC2)c2cccnc2)cc1
InChIKey: OMEKWEAKEKVEHF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 417.51, ALogP 4.64, HBA 4, HBD 1, PSA 75.44, QED 0.63
Compound (SMILES): Cc1ccc(-c2ncc(N3CCC(C)(N)CC3)nc2N)cc1
InChIKey: NJAYZEDPSKBFNU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 9025 nM (pChEMBL 5.039999961853027)
Descriptors: MW 297.41, ALogP 2.35, HBA 5, HBD 2, PSA 81.06, QED 0.89
Compound (SMILES): CCCC(C)Oc1cc(Oc2ccccc2)c(C)cc1NC(=O)c1c(O)nn2ccccc12
InChIKey: CYVBJYRYOMDDMO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal GST-fusion tagged DHODH (31 to 395 residues) expressed in Escherichia coli BL21-GOLD (DE3) using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by DCIP assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 445.52, ALogP 5.96, HBA 6, HBD 2, PSA 85.09, QED 0.35
Compound (SMILES): COc1cccc(OC(C)c2cc(C)cc3c(=O)nc(N4CCOCC4)oc23)c1
InChIKey: OWDFNWPUFKVITO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins in the presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 396.44, ALogP 3.48, HBA 7, HBD 0, PSA 74.03, QED 0.65
Compound (SMILES): C[C@@H]1CN2Cc3ccc(F)cc3OCCNC(=O)c3cnn4cc(c2nc34)O1
InChIKey: UFFXJGJRTQNGJC-LLVKDONJSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin)
Measurement: IC50 = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 383.38, ALogP 1.78, HBA 7, HBD 1, PSA 80.99, QED 0.64
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCNCC3)cc2)cc1C(=O)Nc1ccccc1
InChIKey: JGDLJNLVXZCNHW-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 401.47, ALogP 2.63, HBA 5, HBD 3, PSA 100.35, QED 0.62
Compound (SMILES): O=C(Nc1ccc2c(c1)B(O)OC2)c1ccccc1OCc1ccccc1
InChIKey: CODCPOBUKHMASE-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of full length DENV2 NS2B-NS3 protease in human HeLa cells expressing luciferase reporter gene incubated for 24 hrs by luminescence analysis
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 359.19
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3ccccc3F)c(N)n2)CC1
InChIKey: IFGWNHSGNTYMMG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 333.44, ALogP 2.67, HBA 6, HBD 2, PSA 81.06, QED 0.9
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCOc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CYJAZIKQEIQCOG-VZVHPENPSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 540.62, ALogP 1.67, HBA 7, HBD 7, PSA 187, QED 0.16
Compound (SMILES): N=C(N)Nc1ccc(O[C@H]2C[C@@H](Oc3ccc(NC(=N)N)cc3NC(=N)N)[C@H](NC(=N)N)C[C@@H]2NC(=N)N)cc1
InChIKey: UCNHRISMJPPGNI-CIRFHOKZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of Recombinant vaccinia-expressed furin (unknown origin) using Pyr-RTKR-MCA as substrate and measured by fluorescence based assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 553.64, ALogP -0.71, HBA 7, HBD 15, PSA 327.96, QED 0.14
Compound (SMILES): CCCSc1ncc2cc3cnccc3c(N)c2n1
InChIKey: QKXNCBKBLXLGSQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin (470 to 798 residues) expressed in bacterial expression system using ARTKQTARKSTGGKAPRKQLA as substrate measured after 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 270.36, ALogP 3.26, HBA 5, HBD 1, PSA 64.69, QED 0.34
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O
InChIKey: KCUZXOXVVRVFFL-OMNPOQOLSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 496.53, ALogP -0.19, HBA 11, HBD 6, PSA 201.66, QED 0.18
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1Cl)[C@@H]1CCC(=O)N1CC[18F]
InChIKey: VMCWZOBFKJDCHY-RJTRXXBVSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7R
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 366.74, ALogP 2.94, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)CN)CSCc2cccc(n2)CSC[C@@H](C(=O)O)NC1=O
InChIKey: FMAIHBFXTGTIIF-LCTUNNTLSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK5 (30 to 293 residues) transfected in CHO cells assessed as inhibition constant using Boc-VPR-AMC as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 869.04, ALogP -3.92, HBA 14, HBD 13, PSA 376.03, QED 0.05
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C(C)C)n[nH]1
InChIKey: GOPNRGVOHMXWRX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 398.42, ALogP 4.07, HBA 7, HBD 3, PSA 96.34, QED 0.45
Compound (SMILES): CCN(Cc1cc2c(=O)n(CCC#N)cc(C)n2n1)c1ccc(F)cc1
InChIKey: MMAHJSVBFSLTPC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN1a/GluN2A (unknown origin) expressed in CHO cells in presence of glutamate by Ca2+ influx assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.4, ALogP 2.88, HBA 6, HBD 0, PSA 66.33, QED 0.68
Compound (SMILES): NC(=O)c1ccc(C(=O)OC(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: WLSKNVLLQXLXOI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from Sprague-Dawley rat liver Sigma 2 receptor incubated for 120 mins in presence of [3H]-(+)-pentazocine by liquid scintillation counting analysis
Measurement: Ki = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 525.02, ALogP 5.24, HBA 5, HBD 2, PSA 92.86, QED 0.37
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C(C)C)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: LDFPZTVJHCRSKV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 394.44, ALogP 3.28, HBA 7, HBD 2, PSA 111.03, QED 0.69
Compound (SMILES): Cc1cn(-c2ccc(Cl)c(C(F)(F)F)c2Cl)nn1
InChIKey: NZTJXECZBYZKHM-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 296.08, ALogP 3.9, HBA 3, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): CC(=O)N1CCc2c(sc(CCc3ccc(F)cc3)c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)C1
InChIKey: OQNDYHLTZIPNNG-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.59, ALogP 4.77, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): FC(F)(F)c1c(Cl)cnc(-n2ccnn2)c1Cl
InChIKey: IWICKJUITQVJQR-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 283.04, ALogP 2.99, HBA 4, HBD 0, PSA 43.6, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1
InChIKey: VZTVTSICPINUNG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 assessed as inhibition constant incubated for 1 hr by competitive binding assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 370.84, ALogP 4.65, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(Cl)nc(Br)c3)ccc21
InChIKey: AHAABAXXWWTNCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 457.74, ALogP 3.37, HBA 5, HBD 2, PSA 107.08, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc3[nH]c(=O)c4nnn(-c5ccc(N6CCNCC6)cc5)c4c3c2)cn1
InChIKey: SGGFFIMWECLCRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding affinity to wild-type human partial length RIOK2 (M1 to D313 residues) expressed in mammalian expression system assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 453.51, ALogP 2.74, HBA 8, HBD 2, PSA 100.96, QED 0.43
Compound (SMILES): O=C1/C(=C/c2cccc(O)c2)CCc2cc(O)ccc21
InChIKey: VGSVUZVXXAPRPO-MDWZMJQESA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 266.3, ALogP 3.31, HBA 3, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): CC(CN1CCCC2CCCNC21)OCC(=O)N1NC2c3ccc(O)cc3OCC2c2ccc(O)cc21
InChIKey: MPHRADSGLDMDNB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin)
Measurement: IC50 = 168.41 nM (pChEMBL 6.769999980926514)
Descriptors: MW 508.62, ALogP 2.99, HBA 8, HBD 4, PSA 106.53, QED 0.49
Compound (SMILES): COc1ccc(CCc2cc(=O)c3c(o2)[C@@H](Oc2cc(O)cc4c(=O)cc(CCc5ccccc5)oc24)[C@H](O)[C@H](O)[C@H]3O)cc1
InChIKey: BWCJSOQUSIZEQB-AXMAENODSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 using FAM-cGMP as substrate incubated for 60 mins by fluorescence polarization method
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 612.63, ALogP 3.92, HBA 10, HBD 4, PSA 159.8, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: SQLMZUVREWIOLY-HYJFEMIMSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.53, ALogP 0.36, HBA 6, HBD 7, PSA 194.84, QED 0.22
Compound (SMILES): Nc1ncc2c(n1)-c1c([nH]c3ccc(C#CC4CC4)cc13)CC2
InChIKey: XXRWVBDQMDDXQN-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 300.37, ALogP 3.07, HBA 3, HBD 2, PSA 67.59, QED 0.63
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(F)cc5)CC4)cn3)CC2)cc1
InChIKey: QZCUYXGDXFPQEA-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 553.64, ALogP 4.22, HBA 6, HBD 1, PSA 106.4, QED 0.44
Compound (SMILES): NC/C(=C\F)COc1ccccc1
InChIKey: QECALCOIXVDTFH-RMKNXTFCSA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Inhibition of recombinant human SSAO
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 181.21, ALogP 1.88, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): CCCCCCOc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2
InChIKey: ICGZICUTHUVFMY-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 425.57, ALogP 5.42, HBA 5, HBD 0, PSA 40.16, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: IINIWVRIYBSIJI-CCMSRGMGSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Binding affinity to SIRT5 (unknown origin) assessed as desuccinylation activity by measuring dissociation constant
Measurement: Kd = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 1216.36
Compound (SMILES): c1cc2ccc(CN3CCCCC3)ccc-2c1
InChIKey: XYMIGUUUODRJDC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated with compound followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 225.33, ALogP 3.78, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O[C@H]1CCC[C@@H]1N1CCN(CCCc2cccc(Br)c2)CC1
InChIKey: YHIOSFPYGFYMPM-ROUUACIJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in Sprague-Dawley rat cerebral membrane incubated for 90 mins by liquid scintillation counter analysis
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 367.33, ALogP 2.91, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): N#Cc1ccc(Oc2ccc3nc(OCC(=O)N4CCCCC4)ccc3c2)cc1
InChIKey: YQKCBPFAWJFUHP-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for 3 mins by FRET based membrane potential assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 387.44, ALogP 4.29, HBA 5, HBD 0, PSA 75.45, QED 0.65
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccccc4)CC3c3ccc(Cl)c(Cl)c3)cc2)S1
InChIKey: JTPZHEMUSATIFE-WYMPLXKRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC4 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 552.44, ALogP 6.07, HBA 6, HBD 1, PSA 88.07, QED 0.38
Compound (SMILES): CN(c1cnccc1SCCCCCCC(=O)[O-])c1ccc(C#N)c2ccccc12.[Na+]
InChIKey: AYBSZCBPKZXWLN-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 419.55, ALogP 6, HBA 5, HBD 1, PSA 77.22, QED 0.32
Compound (SMILES): NS(=O)(=O)c1cccc(NCCC(=O)c2ccc3ccccc3c2)c1
InChIKey: NCJXOSPKNBZQEB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 907.3 nM (pChEMBL 6.039999961853027)
Descriptors: MW 354.43, ALogP 3.17, HBA 4, HBD 2, PSA 89.26, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N/N=C/CCc3ccccc3)nc(Nc3ccccc3)n2)cc1
InChIKey: YEMWCEDBUPZSDU-YZSQISJMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3295 nM (pChEMBL 5.480000019073486)
Descriptors: MW 488.58, ALogP 4.04, HBA 9, HBD 4, PSA 147.28, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: QJPFXLWLMFXKTK-VGKXWBEXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 2960.49
Compound (SMILES): C/C=C/C(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4ccccc4OC)nc32)c1
InChIKey: AOWCVPFOPDCWRU-XVNBXDOJSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Covalent inhibition of recombinant recombinant human GST-tagged JAK3(781 to 1124 residues) expressed in baculovirus expression system incubated for 1 hr in the presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 4799 nM (pChEMBL 5.320000171661377)
Descriptors: MW 441.49, ALogP 4.11, HBA 7, HBD 2, PSA 98.14, QED 0.42
Compound (SMILES): O=C(NOC1CCCCO1)c1ccc(/C=C(\CNC2CCCCC2)COc2cccc3ccccc23)cc1
InChIKey: YHRRVGZBEGCGDS-NJNXFGOHSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells assessed as reduction in alphabeta-MeATP-induced intracellular Ca2+ influx pretreated with compound followed by alphabeta-MeATP addition and measured by Fluo-4 dye fluorescence analysis
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 514.67, ALogP 6.41, HBA 5, HBD 2, PSA 68.82, QED 0.31
Compound (SMILES): Cc1ccccc1CN(C(=O)CCN1CCN(C(=O)c2ccc(C(C)C)cc2)CC1)c1cn(C)c(=O)n(C)c1=O
InChIKey: VTDXKJDPVHBNFM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of recombinant human ALDH1A1 using propionaldehyde as a substrate incubated for 15 mins followed by substrate addition by fluorescence based spectrophotometric analysis
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 545.68, ALogP 2.9, HBA 7, HBD 0, PSA 87.86, QED 0.43
Compound (SMILES): O=C(O)c1ccc(-c2nc(Cc3c[nH]c4ccccc34)nnc2-c2ccccc2)cc1
InChIKey: DREVNKVYPWYDHU-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 406.45, ALogP 4.98, HBA 4, HBD 2, PSA 91.76, QED 0.43
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NCC(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: LZQWFCVURBGBJM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human HDAC1 (1 to 482 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 518.6, ALogP 4.7, HBA 9, HBD 3, PSA 124.8, QED 0.2
Compound (SMILES): Cc1cc(O)c2c(c1)-c1c(-c3c[nH]c4ccccc34)c(=O)oc3c1c-2c(O)c1cccc(O)c13
InChIKey: KPBRDVGHXDRHON-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate incubated for 10 mins followed by substrate addition and measured after 15 mins by microplate reader analysis
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 447.45, ALogP 6.17, HBA 5, HBD 4, PSA 106.69, QED 0.18
Compound (SMILES): CN(C)c1ccc(-[n+]2cc3c4c(ccn3c2)c2ccccc2n4C)cc1.[Cl-]
InChIKey: JWXXLOAICDPWRD-UHFFFAOYSA-M
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 341.44, ALogP 3.93, HBA 3, HBD 0, PSA 16.46, QED 0.44
Compound (SMILES): CCc1ccc2c(c1)nc(NCC1CCOC1)n2Cc1ccccc1
InChIKey: KIIKCEVUAHKQHI-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 335.45, ALogP 4.1, HBA 4, HBD 1, PSA 39.08, QED 0.74
Compound (SMILES): N#Cc1ccc(-n2cc(C(F)(F)F)c(CNC(=O)c3ccc(F)cc3)n2)cc1C(F)(F)F
InChIKey: DOYBNAGGLFLKME-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 = 16240 nM (pChEMBL 4.789999961853027)
Descriptors: MW 456.32, ALogP 4.85, HBA 4, HBD 1, PSA 70.71, QED 0.57
Compound (SMILES): O=C(CCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)Nc1ccc(N2CC[C@@H](Nc3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1
InChIKey: IKYUCWXRDPEMHZ-JOCHJYFZSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 10.25 nM (pChEMBL 7.989999771118164)
Descriptors: MW 678.7, ALogP 3.83, HBA 13, HBD 3, PSA 168.63, QED 0.18
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CCCC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: YAGUJWCZDQQJKS-LNLSOMNWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 598.79, ALogP 4.85, HBA 6, HBD 2, PSA 93.8, QED 0.37
Compound (SMILES): C[C@@]12CN(Cc3cccc(C#N)c3)C[C@@](C)(C1)c1c(-c3ccc4ccccc4c3)ccc(=O)n1C2
InChIKey: YATYWMOJLKTXCL-IOWSJCHKSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1-PBD expressed in Escherichia coli BL21(DE3) rosetta cells using 5-carboxyfluorescein-GPMQSpTPLNG-OH as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 95500 nM (pChEMBL 4.019999980926514)
Descriptors: MW 459.59, ALogP 5.72, HBA 4, HBD 0, PSA 49.03, QED 0.39
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(c2ccc(-c3ccc(C4CC4)nc3)cc2)COC1
InChIKey: DJWKVSDUOMVCDV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma/LPS stimulated human whole blood assessed as unbound concentration using kynurenine/tryptophan as substrate preincubated with compound for 15 mins followed by incubation with IFNgamma/LPS for 18 hrs by LC/MS/MS analysis
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 388.44, ALogP 4.67, HBA 3, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): COc1ccc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1C(F)(F)F
InChIKey: XHYLXFXKSYLIKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 signaling pathway in human CHEP cells assessed as inhibition of EPO-induced cell survival preincubated for 1 hr followed by EPO addition and measured after 48 hrs by CellTiter-Glo luminescent assay
Measurement: IC50 = 1976 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.37, ALogP 4.73, HBA 7, HBD 3, PSA 105.07, QED 0.42
Compound (SMILES): COC(=O)[C@@]12C(=O)[C@@](C)(O)[C@]1(C)C(C)=C[C@H]1[C@]34CC[C@H](OC(C)=O)C(C)(C)[C@H]3[C@H](C[C@@]12C)OC4=O
InChIKey: SKFADFPJLWIVNS-OIYRLCAMSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of recombinant human CDC25B expressed in Escherichia coli using pnitrophenyl phosphate as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by absorbance based assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 488.58, ALogP 2.75, HBA 8, HBD 1, PSA 116.2, QED 0.27
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCOCC4)[nH]3)oc12
InChIKey: XZJPGYKBKGXNIF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 571.65, ALogP 6.86, HBA 7, HBD 2, PSA 102.51, QED 0.23
Compound (SMILES): O=C(NO)c1ccc(NC(=O)N2CCC(N3C(=O)[C@H](c4ccccc4)[C@H]3c3ccccc3)CC2)cc1
InChIKey: JAYDPVLRDOPLGY-JWQCQUIFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in Sf9 cells using ZMAL (Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence plate reader analysis
Measurement: IC50 = 203.3 nM (pChEMBL 6.690000057220459)
Descriptors: MW 484.56, ALogP 4.17, HBA 4, HBD 3, PSA 101.98, QED 0.29
Compound (SMILES): C=CC(=O)N1C[C@H]2COc3c(Cl)c(-c4c(O)cccc4F)c(F)c4ncnc(c34)N2C[C@H]1C
InChIKey: JECIVARKFUUFTI-NEPJUHHUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of C-terminal Avi and 6His-tagged human KRAS 2B G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of SOS mediated nucleotide exchange preincubated for 4 hrs followed by SOS1 addition by HTRF assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 472.88, ALogP 3.92, HBA 6, HBD 1, PSA 78.79, QED 0.57
Compound (SMILES): Nc1nc(C(=O)Nc2ccc(Cl)cc2)cn2c1nc1ccccc12
InChIKey: PIKGYBQWYKWUAW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]DPCPX addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 443.1 nM (pChEMBL 6.349999904632568)
Descriptors: MW 337.77, ALogP 3.37, HBA 5, HBD 2, PSA 85.31, QED 0.59
Compound (SMILES): COc1ccccc1Sc1ncc(N2CCC(C)(N)CC2)nc1N
InChIKey: ZTWQHDKZSKDATE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 PTP domain (237 to 535 residues) using DiFMUP as substrate preincubated for 30 mins and followed by substrate addition and measured by microplate reader method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.47, ALogP 2.54, HBA 7, HBD 2, PSA 90.29, QED 0.88
Compound (SMILES): CCCCc1sc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: WXMBUEWEYXKQBU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) expressed in human HEK293 cells
Measurement: IC50 = 67.83 nM (pChEMBL 7.170000076293945)
Descriptors: MW 623.27, ALogP 10.15, HBA 5, HBD 1, PSA 64.94, QED 0.14
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc([Si](C)(C)CCCC)cc1O
InChIKey: MYQXHOGHHIMAOC-RBUKOAKNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 7.25 nM (pChEMBL 8.140000343322754)
Descriptors: MW 358.6
Compound (SMILES): NS(=O)(=O)c1ccc(NCC/C(=N\O)c2ccccc2)cc1
InChIKey: DNRCZXYTUPUPAF-OBGWFSINSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 72.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 319.39, ALogP 2.01, HBA 5, HBD 3, PSA 104.78, QED 0.43
Compound (SMILES): COc1cc(OC)c(C2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: HBCSOIUSUZMPCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 230 nM (pChEMBL 6.638000011444092)
Descriptors: MW 485.54, ALogP 3.85, HBA 7, HBD 1, PSA 103.45, QED 0.55
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C3(C)OC4COC5N4C3OC5(C)c3cccc(NC(=O)c4ccc(OC)cc4)c3)c2)cc1
InChIKey: CEFZLJAZLPOVTE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 4.93 nM (pChEMBL 8.3100004196167)
Descriptors: MW 621.69, ALogP 5.71, HBA 8, HBD 2, PSA 107.59, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: JRQWLWZTKLOPSQ-ICXILOJFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membrane measured after 90 mins by liquid scintillation counting method
Measurement: Ki = 94.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 555.65, ALogP 1.37, HBA 6, HBD 6, PSA 176.64, QED 0.19
Compound (SMILES): CCN(Cc1cc2ccn(CC#N)c(=O)c2s1)c1ccc(F)cc1
InChIKey: RZVSDCRTHGMYRE-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from His-tagged GluA2-AMPA (unknown origin) receptor expressed in CHO cells in presence of glutamate by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.41, ALogP 3.75, HBA 5, HBD 0, PSA 49.03, QED 0.71
Compound (SMILES): O=C(NO)c1ccc(CN(C2CC2)S(=O)(=O)c2c(F)c(Cl)c(F)c(Cl)c2F)cc1
InChIKey: KMGGXLVAMCCVAX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 469.27, ALogP 3.88, HBA 4, HBD 2, PSA 86.71, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2C(F)(F)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O)C1CCCCC1
InChIKey: UUKDZYHYHXLKTO-LMEGGTDHSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by DELFIA assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1700.97