lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1NC1CCN(C)CC1
InChIKey: IKCFODIWVHZXJF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human wild type FLT3 using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 456.55, ALogP 3.32, HBA 9, HBD 3, PSA 113.99, QED 0.39
Compound (SMILES): CN(c1ncccc1CNc1cnc(-c2nc3cc(F)cc(F)c3[nH]2)nc1)S(C)(=O)=O
InChIKey: YWRJBQKYFMGYJH-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of SRPK1 (unknown origin) using RS peptide as substrate incubated for 120 mins in the presence 33P-ATP
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 445.46, ALogP 2.7, HBA 7, HBD 2, PSA 116.76, QED 0.47
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)N1CCC(O)(c2ccc(Br)cc2)CC1)c1ccccc1
InChIKey: HETBRWGTYNKOIJ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of SARS-COV2 S-RBD binding to human ACE2 expressed in HEK293T cells by NanoLuc luciferase assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 507.43, ALogP 4.3, HBA 3, HBD 2, PSA 69.64, QED 0.52
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
InChIKey: JGOZUFGBTSAWEI-NSCUHMNNSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of biotinylated small-molecule ligand from recombinant His-tagged BRD9 (unknown origin) measured after 10 mins by TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 377.44, ALogP 3.05, HBA 4, HBD 1, PSA 67.33, QED 0.71
Compound (SMILES): CC(C)=CCN1CCN(c2ccc3c(c2)[C@H]2C[C@@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: HPMFKLUVLCAJPU-WNCULLNHSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of sigma 2 receptor (unknown origin)
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 445.61, ALogP 5.35, HBA 4, HBD 0, PSA 36.02, QED 0.58
Compound (SMILES): CC(C)S(=O)(=O)Nc1cccc(C2CCN(Cc3cn(-c4ccccc4)nn3)CC2)c1
InChIKey: TWSICVXWKBSOIG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cells membrane incubated for 60 mins by MicroBeta scintillation counter assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 439.59, ALogP 3.8, HBA 6, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)NC1CCN(CC2=CCCCCC2)CC1
InChIKey: YGRIYGSTLNXPRC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 assessed as reduction in CXCL11 induced calcium flux by [35S]GTPgammaS binding assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 377.53, ALogP 5.32, HBA 2, HBD 2, PSA 44.37, QED 0.71
Compound (SMILES): N[C@H](Cc1c[nH]cn1)C(=O)NCCCc1ccccc1
InChIKey: ISJIZBWOPDVSAY-CQSZACIVSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 272.35, ALogP 1.03, HBA 3, HBD 3, PSA 83.8, QED 0.66
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cncc(NCCO)c3)cc12)c1ccccc1
InChIKey: XPCWXGVVHHQNTJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 1712 nM (pChEMBL 5.769999980926514)
Descriptors: MW 373.42, ALogP 3.28, HBA 5, HBD 4, PSA 102.93, QED 0.42
Compound (SMILES): NC1CCC(n2c(=O)n(Cc3ccc(Cl)c(Cl)c3)c3nc(Oc4ccc(C(=O)N5CCCCC5)cc4)c4cccnc4c32)CC1
InChIKey: IZANFAMUEZXROY-CAPNVHDISA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 60 mins by ELISA
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 645.59, ALogP 6.96, HBA 8, HBD 1, PSA 108.27, QED 0.21
Compound (SMILES): CN(C(=O)Cn1c(C2CC2)cc2cc(C(N)=O)cnc21)[C@@H]1C[C@H]2CC[C@@H](C1)N2
InChIKey: DEVLSLOCLAEZQX-BJWYYQGGSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 381.48, ALogP 1.75, HBA 5, HBD 2, PSA 93.25, QED 0.83
Compound (SMILES): CN1CCN(c2ncc3[nH]nc(-c4cnn(C)c4)c3n2)CC1=O
InChIKey: HEJWDMSZDBYDME-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant N-terminal His-Avi-tag human FGFR3 (447 to 761 residues) expressed in Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 312.34, ALogP 0.03, HBA 7, HBD 1, PSA 95.83, QED 0.72
Compound (SMILES): CO[C@H](c1ccccc1)c1nc2cc(F)c(F)cc2n1C(C(=O)Nc1ccc(C(=O)O)cc1C)C1CCCCC1
InChIKey: BSVZSJAYLYHCBM-PLYLYKGUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 547.6, ALogP 6.82, HBA 5, HBD 2, PSA 93.45, QED 0.25
Compound (SMILES): C=CC(=O)N1CCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(Cl)cc3c2C)CC1
InChIKey: XIDDGTUJZFSGDF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.9, ALogP 3.43, HBA 7, HBD 2, PSA 123.04, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)cc1C
InChIKey: ARHKZYSUZJDCCB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant Nek2 in presence of 50 uM ATP by ADP-Glo kinase assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 476.4, ALogP 3.17, HBA 4, HBD 1, PSA 78.84, QED 0.74
Compound (SMILES): COC(=O)C(C)c1ccc(-c2ccc(C(=O)/C=C/c3ccc(CN4CCCC4)c(O)c3)cc2)c(F)c1
InChIKey: CMSJEJFCHMXOFC-MKMNVTDBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 487.57, ALogP 5.97, HBA 5, HBD 1, PSA 66.84, QED 0.24
Compound (SMILES): COc1ccccc1CNc1cc(=O)[nH]c2ccc(-c3c(C)noc3C)cc12
InChIKey: AVPJVBGWLVEGOY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1/2 (unknown origin) assessed as dissociation constant by DiscoveRx BROMOscan assay
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 375.43, ALogP 4.42, HBA 5, HBD 2, PSA 80.15, QED 0.54
Compound (SMILES): CS(=O)(=O)c1cc(Cc2cc(C(=O)NCc3cnc4[nH]cc(Cl)c4c3)ccn2)ccc1Cn1ccccc1=O
InChIKey: HQQGTGOLZSFJSE-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein usingPro-Phe-Arg-AMC as substrate incubated for 5 mins
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 562.05, ALogP 3.75, HBA 7, HBD 2, PSA 126.81, QED 0.3
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCc1ccc(OCCOCCO)cc1)OC(=O)CCCCCCCCCCC
InChIKey: AFWLGTSLWFTFQS-LJEWAXOPSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 767.13, ALogP 8.09, HBA 10, HBD 3, PSA 146.41, QED 0.04
Compound (SMILES): CN1CCN(c2ccc(N3CCC[C@@H](NC(=O)Nc4ccc(C(F)(F)F)cc4)C3=O)cc2)CC1
InChIKey: BGARTUDBMYNWMC-OAQYLSRUSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 475.52, ALogP 3.77, HBA 4, HBD 2, PSA 67.92, QED 0.71
Compound (SMILES): NC(=O)N1N=C(c2ccccc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: RPLMDRJNQMFOJT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 441.92, ALogP 5.42, HBA 4, HBD 1, PSA 76.51, QED 0.46
Compound (SMILES): O=C1NCCCOCc2cccc(n2)Nc2cc([nH]n2)[C@H]2CC[C@H](C2)O1
InChIKey: YTYXRBXWHNMHHP-GXTWGEPZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 357.41, ALogP 2.83, HBA 6, HBD 3, PSA 101.16, QED 0.67
Compound (SMILES): N#C/C(=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(N)=O
InChIKey: PGZKKYMEBFZCMM-LREOWRDNSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) at 100 uM preincubated for 1 hr followed by substrate addition and measured after 1 hr by Z-lyte assay relative to control
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 308.18, ALogP 3.12, HBA 2, HBD 1, PSA 66.88, QED 0.52
Compound (SMILES): CCN(Cc1ccn(CC2CC2)c(=O)c1)c1ccc(F)cc1
InChIKey: BOPRDLJPBMXGMH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN2A NMDA receptor (unknown origin) expressed in CHO cells co-expressing GluN1a in the presence of L-glutamate and glycine by Ca2+ influx assay
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 300.38, ALogP 3.42, HBA 3, HBD 0, PSA 25.24, QED 0.82
Compound (SMILES): C=CCNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(F)cc1
InChIKey: UOGOSUXYIIVCGL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A by spectrofluorimetric analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 353.47, ALogP 4.35, HBA 2, HBD 1, PSA 27.63, QED 0.65
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)Nc1cncc(-c2ccc3[nH]nc(NC(=O)c4ccccc4)c3c2)c1
InChIKey: FOBQDUDIHLWHMU-XMMPIXPASA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 2073 nM (pChEMBL 5.679999828338623)
Descriptors: MW 476.54, ALogP 4.39, HBA 5, HBD 4, PSA 125.79, QED 0.28
Compound (SMILES): CC(C)c1ccc(-c2nc3c(=O)[nH]c(N)nc3n2-c2ccccc2)cc1
InChIKey: RQVCWJBIBAFLMR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 43840 nM (pChEMBL 4.360000133514404)
Descriptors: MW 345.41, ALogP 3.48, HBA 5, HBD 2, PSA 89.59, QED 0.59
Compound (SMILES): CCCOc1c(CCC)cc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: UCPMUXOPKQHTIZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 470.58, ALogP 6.23, HBA 5, HBD 3, PSA 104.82, QED 0.27
Compound (SMILES): CC(C)CC(CC(=O)NO)C(=O)NC(C(=O)NC(C)C(=O)NCCN)C(C)(C)C
InChIKey: LMIQCBIEAHJAMZ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 at 50 uM using (7Mca-Y-V-A- D -A-P- K(Knp) as a flurogenic substrate measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.54, ALogP -0.35, HBA 6, HBD 6, PSA 162.65, QED 0.2
Compound (SMILES): O=C1CCc2cc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)ccc2N1c1ncc(O)cc1F
InChIKey: HTZHLNYQZMPMMQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR incubated for 1 hrs by alphascreen assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 540.38, ALogP 6.96, HBA 6, HBD 1, PSA 88.69, QED 0.28
Compound (SMILES): Cc1c(C(=O)N[C@H](C(=O)O)C(C)C)nn(-c2ccc(Cl)cc2)c1-n1cccc1
InChIKey: NSUWGOIXOZHTRM-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.87, ALogP 3.46, HBA 5, HBD 2, PSA 89.15, QED 0.66
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCC3CCCOC3)c2n1
InChIKey: IJWKEDXCWCJJLD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in cryopreserved human PBMC assessed as IFN-alpha production after 24 hrs by MSD assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.46, ALogP 2.48, HBA 7, HBD 2, PSA 108.05, QED 0.66
Compound (SMILES): CN1CCc2c(c3cc(F)ccc3n2CC(O)Cn2c3c(c4ccccc42)CCCC3)C1.Cl
InChIKey: FEVMUDJQKHKMCG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.56, ALogP 4.66, HBA 4, HBD 1, PSA 33.33, QED 0.51
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(F)cc2)n1NCc1ccc(Br)cc1
InChIKey: VKSWZAKLOZVZNH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human HEK293 cells assessed as increase in cAMP production
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 424.27, ALogP 4.71, HBA 4, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCC1CCN(Cc3ccccc3F)CC1)O2
InChIKey: KQDHFACJRWAFSW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylcholine as substrate incubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 468.61, ALogP 4.96, HBA 4, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): CCCCn1c(-c2ccc(Br)cc2)nc2ccccc21
InChIKey: RRUUGODGUBCZPC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Tulahuen 2 Cruzain using Z-Phe-Arg-AMC as flurogenic substrate at 100 uM by spectrophotometry based analysis relative to control
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 329.24, ALogP 5.27, HBA 2, HBD 0, PSA 17.82, QED 0.64
Compound (SMILES): O=C(NCCc1ccc([N+](=O)[O-])cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: XYNHFPJGPIGMCE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using H3K4me2 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 425.47, ALogP 3.37, HBA 5, HBD 2, PSA 118.41, QED 0.42
Compound (SMILES): CN1CCCC[C@H](N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C(=O)[C@H]2CC[C@H](C)CC2)C1=O
InChIKey: KPNFBUNNEPDDOK-BJLQDIEVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.65, ALogP 5.01, HBA 4, HBD 1, PSA 77.92, QED 0.62
Compound (SMILES): Cc1ccc(CCC2=C[C@@]3(C)C(=CC2=O)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)cc1
InChIKey: WNDAMOLCKLLMRE-NKILSJRUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 6353.31 nM (pChEMBL 5.199999809265137)
Descriptors: MW 402.58, ALogP 6.17, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): NC(=O)c1cnc2c(c1)cc(C1CC1)n2CC(=O)N1CCNCC1
InChIKey: RYDNISPFFBQXAG-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 327.39, ALogP 0.44, HBA 5, HBD 2, PSA 93.25, QED 0.85
Compound (SMILES): CC1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](N3CCCC3)CC[C@@H]12
InChIKey: BLISAYWDMSAMTN-OKSFETJPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of imetit-stimulation ERK1/2 phosphorylation by ELISA analysis
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 450.71, ALogP 6.26, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)OCc3ccccc3)nc2C2(CCCCC2)C1(C)C
InChIKey: VZHDZZCDHHJVAP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21463
Assay: Antagonist activity at TSHR in rat FRTL-5 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 408.5, ALogP 4.57, HBA 5, HBD 1, PSA 84.42, QED 0.8
Compound (SMILES): CCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2N)ccc1C(=O)O
InChIKey: CFOLIOVASKDWPW-DTQWAIELSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of Heparanase-1 (unknown origin) by HTRF method
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 523.67, ALogP 4.26, HBA 7, HBD 5, PSA 159.54, QED 0.18
Compound (SMILES): COc1cc2ncnc(NCCOc3ccccc3F)c2cc1OC
InChIKey: SQUSZMTZUQQFKO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using pre-acetylated Biotin-Histone 4 Peptide as substrate by alpha screen assay
Measurement: IC50 = 9020 nM (pChEMBL 5.039999961853027)
Descriptors: MW 343.36, ALogP 3.28, HBA 6, HBD 1, PSA 65.5, QED 0.66
Compound (SMILES): COC(=O)[C@H](C)N1Cc2c(O)c(O)c(O)c(C)c2C1=O
InChIKey: LEKZUYHQMFKATF-LURJTMIESA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human PHGDH expressed in Escherichia coli BL21 using 3-PG as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 9760 nM (pChEMBL 5.010000228881836)
Descriptors: MW 281.26, ALogP 0.63, HBA 6, HBD 3, PSA 107.3, QED 0.54
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CC=C(c3ccccc3)CC2)cc1
InChIKey: LYAGWYFWGULQIT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 400.46, ALogP 1.98, HBA 4, HBD 2, PSA 103.78, QED 0.77
Compound (SMILES): NC[C@]1(c2ccccn2)[C@@H]2CCN(c3cnc4c(-c5cccc(Cl)c5Cl)n[nH]c4n3)C[C@@H]21
InChIKey: ZNGLHHGXOQHVRP-USGALAMMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 466.38, ALogP 4.07, HBA 6, HBD 2, PSA 96.61, QED 0.47
Compound (SMILES): O=C(NO)c1cccc(S(=O)(=O)NCC2CCN(Cc3ccccc3)CC2)c1
InChIKey: YMXHXOUWVVLTIR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 19190 nM (pChEMBL 4.71999979019165)
Descriptors: MW 403.5, ALogP 2, HBA 5, HBD 3, PSA 98.74, QED 0.49
Compound (SMILES): CC1CCc2c1cc(C(=O)Nc1ncc(F)s1)c(=O)n2C
InChIKey: GOMJNZWOVBQSFV-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at human AHR in HEK293 cells assessed as nuclear translocation over cytosol incubated for 45 mins by Hoechst staining based assay
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 307.35, ALogP 2.28, HBA 5, HBD 1, PSA 63.99, QED 0.93
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)COCCOCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: KJUWGHYRRPQMKH-MOTFGSSMSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human albumin by fluorescence polarization assay
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1729.9
Compound (SMILES): Nc1ccc(-c2cnc(Cl)c(C(F)(F)F)c2)cn1
InChIKey: YLIPKWOYAZYHGU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP Glo luminescent assay
Measurement: IC50 = 46616 nM (pChEMBL 4.329999923706055)
Descriptors: MW 273.64, ALogP 3.4, HBA 3, HBD 1, PSA 51.8, QED 0.81
Compound (SMILES): Cc1c(-c2cc(C#N)c(N)o2)c(=O)n(-c2ccccc2)n1C
InChIKey: QRZBWFJAYJYUJM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: Ki = 0.346 nM (pChEMBL 9.460000038146973)
Descriptors: MW 294.31, ALogP 2.2, HBA 6, HBD 1, PSA 89.88, QED 0.78
Compound (SMILES): CN1CCN(CCCOC(=O)c2cc3ccccc3o2)CC1
InChIKey: GGNUYNZGWZFYLI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human H3 receptor assessed as inhibition constant incubated for 90 mins by scintillation counting method
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 302.37, ALogP 2.23, HBA 5, HBD 0, PSA 45.92, QED 0.63
Compound (SMILES): NCC1CCN(c2ccc(Nc3cc4ncn(-c5c(Cl)cccc5Cl)c(=O)c4cn3)cc2)CC1
InChIKey: LQEMYMRRKJIVRE-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 495.41, ALogP 5.01, HBA 7, HBD 2, PSA 89.07, QED 0.4
Compound (SMILES): CCCCCn1cc(S(=O)(=O)Nc2ccc(CC)cc2)c2cccnc21
InChIKey: MQIYGGGDCZUKEW-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR W1282X mutant (unknown origin) expressed in rat FRT cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 371.51, ALogP 4.59, HBA 4, HBD 1, PSA 63.99, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)[N-]C(=O)C(C)c3ccc(CC(C)C)cc3)cc2)cc1.[Na+]
InChIKey: MASBNQIOSNMFAQ-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 569.65, ALogP 6.67, HBA 5, HBD 1, PSA 81.06, QED 0.26
Compound (SMILES): CC(C)S(=O)(=O)Nc1nc(CC(=O)Nc2cccc(Cl)c2)cs1
InChIKey: ZOBYJHSKWILJCS-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 373.89, ALogP 3.13, HBA 5, HBD 2, PSA 88.16, QED 0.81
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccc(C(N)=O)cc1
InChIKey: DWFVCYCNQAKSCO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 452.56, ALogP 3.5, HBA 4, HBD 4, PSA 134.15, QED 0.49
Compound (SMILES): c1ccc(-c2c(-c3ccco3)cn3c2CCC3)cc1
InChIKey: QPOHHXYPYOYMQX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 249.31, ALogP 4.36, HBA 2, HBD 0, PSA 18.07, QED 0.66
Compound (SMILES): CCc1ccc2c3nn(-c4ccc(OC)cc4)c(=O)c-3c[nH]c2c1
InChIKey: XUSBQNLSVRHQMC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha6-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under more potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 319.36, ALogP 3.39, HBA 4, HBD 1, PSA 59.91, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccccc1OCCc1cccs1)C2
InChIKey: NALIFVUCAGHUQG-LDADJPATSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) by competitive binding assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 406.5, ALogP 5.21, HBA 5, HBD 0, PSA 44.76, QED 0.51
Compound (SMILES): C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2O[C@H](C)CCCCCC)CC1
InChIKey: POLJDEHXEQVMMM-LJQANCHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770-N771 ins NPG mutant (unknown origin)
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 589.54, ALogP 8.11, HBA 6, HBD 1, PSA 76.58, QED 0.13
Compound (SMILES): CC#CCN1C(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)=NC2N=C3N(C)C(=O)CN3C(=O)C21
InChIKey: MSHJJPIWVLRDNE-ODIFPOPNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 457.54, ALogP 0.04, HBA 8, HBD 1, PSA 110.15, QED 0.59
Compound (SMILES): COC(=O)C(NCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: RIOYUYMVWPRVGZ-UXMRNZNESA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at TRPM8 (unknown origin) by fluorescence based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 432.52, ALogP 3.86, HBA 5, HBD 2, PSA 76.66, QED 0.48
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)[C@@H](C)NC(=O)c2cccc3ccccc23)CC1
InChIKey: OYSDKVKVTQRPPF-RNAHPLFWSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 expressed in Escherichia coli BL21 assessed as inhibition constant using AL5 as substrate by continuous chromogenic assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 627.74, ALogP 3.4, HBA 6, HBD 3, PSA 137.15, QED 0.2
Compound (SMILES): CCCC(CN)N1CCc2c(-c3cccnc3)csc2C1=O
InChIKey: VSSUOCYBSRFPPI-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV fused human DHPS expressed in Escherichia coli BL21 (DE3) incubated for 120 mins in the presence of 250 uM NAD+ by radiometric assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 315.44, ALogP 2.94, HBA 4, HBD 1, PSA 59.22, QED 0.92
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2CCNC[C@H]2C)n1
InChIKey: FNVXHCSJUCJAGY-CQSZACIVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 90 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 493.52, ALogP 3.37, HBA 8, HBD 2, PSA 97.2, QED 0.44
Compound (SMILES): COc1cccc(NC(=O)c2nnn(Cc3ccc(CN4CCOCC4)cc3)c2N)c1
InChIKey: DRHOOSHFHLLGDF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.49, ALogP 2, HBA 8, HBD 2, PSA 107.53, QED 0.6
Compound (SMILES): CCn1cc(-c2n[nH]c3cnc(C4C5CCC4C(=O)N(C)C5)nc23)cn1
InChIKey: XMTUALPNFLPOLQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human wild type FGFR1 (399 to 820 residues) using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 351.41, ALogP 1.82, HBA 6, HBD 1, PSA 92.59, QED 0.78
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2cccc(Cl)c2)cc1Cl
InChIKey: MGVLTAMRGQPMON-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.24, ALogP 4.87, HBA 6, HBD 1, PSA 64.86, QED 0.54
Compound (SMILES): Cn1c(=O)ccc2c1ccn2-c1c(Cl)cc(-n2nc(C#N)c(=O)[nH]c2=O)cc1Cl
InChIKey: FIKDVPCAFAQZPG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human THRbeta transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.22, ALogP 1.74, HBA 8, HBD 1, PSA 118.47, QED 0.52
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCc2ccccc2COc2cc(Cl)ccc2CNC(=N)NC1=O
InChIKey: CNKGHKBOUNMTFH-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human CHIT1 using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay relative to control
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 599.18, ALogP 4.7, HBA 5, HBD 7, PSA 154.46, QED 0.13
Compound (SMILES): CCN1CCN(c2cnc(Nc3cc4c(cn3)ncc(=O)n4-c3ccc(N)cc3)cc2C)CC1
InChIKey: OHJALAKEKQPFSX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 456.55, ALogP 2.95, HBA 9, HBD 2, PSA 105.2, QED 0.44
Compound (SMILES): Fc1ccc(C2CC(c3ccccc3)=NN2C(=S)Nc2ccccc2)cc1
InChIKey: KYIKLJHPGXBAIK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by spectrofluorimetric analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.47, ALogP 5.37, HBA 2, HBD 1, PSA 27.63, QED 0.62
Compound (SMILES): Cc1cc(OCc2nc(N)nc(Nc3ccc(C)c(Cl)c3)n2)cc(N2CCCC2=O)c1
InChIKey: QYGCPXSPLSSTSH-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 438.92, ALogP 4.17, HBA 7, HBD 2, PSA 106.26, QED 0.59
Compound (SMILES): CC(C)OC(=O)c1ccc(-c2ccc(/C=C3\C(=O)N(c4ccc(S(N)(=O)=O)cc4)N=C3C(F)(F)F)o2)cc1
InChIKey: ULEYIVLSSUOOQP-MOSHPQCFSA-N
Target: C-type lectin domain family 4 member M (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X3
Assay: Inhibition of fluorescent labeled mannosylated BSA probe to DC-SIGN (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 547.51, ALogP 4.51, HBA 7, HBD 1, PSA 132.27, QED 0.36
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CCC2C3CC=C4C(C)(C)c5c(cnn5-c5ccc(F)cc5)C[C@]4(C)C3CC[C@@]21C
InChIKey: VPTNDDBQFYZERX-MDFPHDTDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of PTP1B (unknown origin) assessed as inhibition constant using pNPP as substrate by Michaelis-Menten based analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 518.72, ALogP 7.74, HBA 3, HBD 1, PSA 55.12, QED 0.41
Compound (SMILES): COc1cccc(Nc2nc(-c3nccs3)cs2)c1
InChIKey: JKWZQCUWPCQGJF-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 414.3 nM (pChEMBL 6.380000114440918)
Descriptors: MW 289.39, ALogP 4.02, HBA 6, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1(F)CN(C)C1)c1ncc(-c2cc3ccccc3nc2OC)o1
InChIKey: ZZKAPZIIFYHEMQ-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 496.58, ALogP 4.64, HBA 7, HBD 1, PSA 97.56, QED 0.36
Compound (SMILES): CCN(Cc1cc(=O)n(CC2CC2)c(C)n1)c1ccc(F)cc1
InChIKey: HBDJBRHKKWTTAR-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from His-tagged GluA2-AMPA receptor LBD (unknown origin) in presence of glutamate by scintillation proximity assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 315.39, ALogP 3.13, HBA 4, HBD 0, PSA 38.13, QED 0.82
Compound (SMILES): C[C@@H]1CN(c2cc(-c3ncc4ccc(-c5cnn(C)c5)cn34)ccn2)C[C@H](C)O1
InChIKey: GCMPTHAKJYHYRB-IYBDPMFKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged LRRK2 in human SH-SY5Y cells assessed as reduction in pSer935 phosphorylation incubated for 90 mins by MSD assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.48, ALogP 3.41, HBA 7, HBD 0, PSA 60.48, QED 0.54
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c5c(c4)OCC5(C)C)nn32)CC1
InChIKey: IHJOVKPLSQINCA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 479.58, ALogP 3.11, HBA 7, HBD 2, PSA 111.71, QED 0.64
Compound (SMILES): Cc1cc(Nc2nc(N)nc(COc3ccc4c(C)cc(=O)oc4c3)n2)ccc1Cl
InChIKey: GPVLCEQGDWVWAS-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 423.86, ALogP 4.15, HBA 8, HBD 2, PSA 116.16, QED 0.46
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CCCC(=O)OCCOc2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc2OC)cc1)c1ccc(OC)cc1
InChIKey: NIYGCIKPYJZPQZ-YPKPFQOOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins by fluorometric assay
Measurement: IC50 = 35920 nM (pChEMBL 4.449999809265137)
Descriptors: MW 777.85, ALogP 9.22, HBA 12, HBD 1, PSA 129.24, QED 0.03
Compound (SMILES): CSc1ccc(OC(F)F)c(-c2n[nH]cc2NC(=O)c2cnc3cccnn23)c1
InChIKey: PTYZWRDJQNYYOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to human recombinant JAK2 assessed as inhibition constant incubated for 30 mins by microtiter plate reader analysis
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 416.41, ALogP 3.7, HBA 7, HBD 2, PSA 97.2, QED 0.47
Compound (SMILES): C[C@@](N)(CO)CCc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZQQHXJCIFGMUPY-SFHVURJKSA-N
Target: Ceramide synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P27545
Assay: Inhibition of mouse CerS1
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 354.28, ALogP 4.21, HBA 3, HBD 2, PSA 55.48, QED 0.78
Compound (SMILES): C[C@H](O)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nc([C@@H](N)CO)no1)C(=O)O
InChIKey: HFOBENSCBRZVSP-TYQACLPBSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of VISTA (unknown origin) incubated for 15 mins by LANCE Ultra TR-FRET assay
Measurement: EC50 = 82.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 360.33, ALogP -2.89, HBA 9, HBD 7, PSA 226.92, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(/C(=N/O)c3ccc(O)cc3)CC2)cc1
InChIKey: OGXFNEAZYVDSMA-HTXNQAPBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 80.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 376.44, ALogP 1, HBA 6, HBD 3, PSA 119.46, QED 0.32
Compound (SMILES): Cc1ccc(CN2CCC(COc3cccc(-c4nc(-c5ccc(C)nc5)no4)c3)CC2)cc1
InChIKey: QWLVCNXTBRNRDJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 454.57, ALogP 5.71, HBA 6, HBD 0, PSA 64.28, QED 0.36
Compound (SMILES): CC[C@H]1CN(Cc2cc(C)cc(CC(=O)O)c2)CCN1c1nc2ccc(C(F)(F)F)cc2s1
InChIKey: ZBKXSRSXIGZPCY-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPAR-alpha ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 477.55, ALogP 5.35, HBA 5, HBD 1, PSA 56.67, QED 0.52
Compound (SMILES): O=C1CN(c2c(O)cc(CC3CCCCC3)cc2F)S(=O)(=O)N1
InChIKey: JCVGLWTXHBOEKI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 342.39, ALogP 1.84, HBA 4, HBD 2, PSA 86.71, QED 0.88
Compound (SMILES): CCCCOc1nc(N)c2[nH]cc(Cc3ccc(CN4CCCC4)cc3)c2n1
InChIKey: VMDGIQUJSYPMLF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin)
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 379.51, ALogP 3.91, HBA 5, HBD 2, PSA 80.06, QED 0.58
Compound (SMILES): c1ccc(-c2csc(-c3csc(Nc4ccc(N5CCOCC5)cc4)n3)n2)cc1
InChIKey: GFHGWOSXNHSKCL-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 334.2 nM (pChEMBL 6.480000019073486)
Descriptors: MW 420.56, ALogP 5.51, HBA 7, HBD 1, PSA 50.28, QED 0.46
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(N)CC(C2CCOCC2)O3)cc1
InChIKey: HQIVNXVMBHTODM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 472.65, ALogP 4.68, HBA 5, HBD 1, PSA 81.86, QED 0.63
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(O)cn2)cc1Nc1ccccc1Cl
InChIKey: BDFXWFUXDCODKM-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human blood assessed as reduction of IL-2 stimulated STAT phosphorylation preincubated for 30 mins followed by IL-2 stimulation for 15 mins by flow cytometry method
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 355.79, ALogP 3.42, HBA 6, HBD 4, PSA 113.16, QED 0.56
Compound (SMILES): C=CC(=O)NCCn1nc(C#Cc2cc(OC)cc(OC)c2)c2c(N)ncnc21
InChIKey: JKAIRYVBMOVQIY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST tagged recombinant human VEGFR2 (aa805 to 1356 residues) expressed in baculovirus expression system using Poly- (Glu4:Tyr)-biotin as substrate incubated for 80 mins in presence of ATP by kinase glo method
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 392.42, ALogP 1.13, HBA 8, HBD 2, PSA 117.18, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(NC(=O)[C@@H](NS(=O)(=O)c2cccc3ccccc23)c2ccccc2)cc1
InChIKey: UZYFIQWENUALSN-QHCPKHFHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using fluorogenic as substrate measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 170.6 nM (pChEMBL 6.769999980926514)
Descriptors: MW 475.53, ALogP 3.62, HBA 5, HBD 4, PSA 124.6, QED 0.24
Compound (SMILES): CCC(C)[C@@H](C(=O)N[C@@H](CCNC(=O)c1cc(F)cc(F)c1)C(=O)NO)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](C)N(C)C(C)=O
InChIKey: QWWNSOOPPBCNQF-YGWLTCILSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: MMP-9: Recombinant MMP-9 expressed was obtained from Merck-Millipore (catalog number PF140-5UG, used in examples 1 to 9 and comparative examples) and Enzo (catalog number-SE360-0010, used in examples 10 to 16). DQ gelatin from pig skin fluorescein conjugated (MMP-9 substrate) was obtained from Life Technologies (catalog number E12055).Preparation of the MMP-9 for the activity assay: MMP-9 was provided as a stock solution (0.1 mg/mL). The enzyme was diluted in 1× reaction buffer to a final concentration of 5 μg/mL.Preparation of the DQ gelatin (substrate) solution for the activity assay: the solid form of the substrate was dissolved in water in order to obtain a stock solution of 1 mg/mL.Procedure: The enzymatic assays were performed in 96-well microtiter plate, which allowed simultaneous monitoring of multiple reactions. For each reaction, 84.6 μL of 1× reaction buffer (pH 7.6), 3.4 μL of MMP-9 (final concentration 85 ng/mL) and 2 μL of the corresponding new compound were added to each well. A stock solution of new compound was prepared in DMSO (100 mM), and dilutions were prepared from this stock solution with DMSO. Finally, to the mixture contained in each well 10 μL of the substrate were added (final concentration 50 μg/mL). The reaction was incubated for 4 hours at room temperature in an orbital shaker (100 rpm).
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 624.69, ALogP 0.81, HBA 7, HBD 4, PSA 168.46, QED 0.19
Compound (SMILES): C[C@]1(O)C[C@@H](NC(=O)c2cnc3nc(C4CC4)c(Cl)cc3c2)C1
InChIKey: JNZVLOBJGQIONX-LAUQKZGBSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 331.8, ALogP 2.8, HBA 4, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): Cn1cc(-c2ccccc2)c2cc(C(=O)NS(C)(=O)=O)ccc21
InChIKey: WVLDVAQLIDYGSA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.39, ALogP 2.53, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): C/C=C/Cn1cc(-c2cc(OC)c(C(=O)N3CCOCC3)cc2OC)c2cc(C)[nH]c2c1=O
InChIKey: FWTDDBIMDSVPTR-AATRIKPKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated small-molecule ligand from recombinant His-tagged BRD4 bromodomain 1 (unknown origin) measured after 10 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 451.52, ALogP 3.37, HBA 6, HBD 1, PSA 85.79, QED 0.58
Compound (SMILES): Cc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3ccc(Cl)cc3)nc2n1.Cl
InChIKey: LJZUAAKUJAXXHQ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of DCN1 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 462.01, ALogP 3.08, HBA 11, HBD 0, PSA 89.92, QED 0.29
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(-c4cn(CCCCCn5cc(CCCCCN6CCC(COC(=O)Nc7ccc(F)cc7-c7ccc(F)c(Cl)c7)CC6)nn5)nn4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIKey: PXHIFOLPKHLYBX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1039.63
Compound (SMILES): CC(=O)N1c2ncc(NC(=O)OCC(C)(C)C)cc2C2(CCCCC2)C1(C)C
InChIKey: JEBYINCSVWJRSR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Antagonist activity at human TSHR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 387.52, ALogP 5.02, HBA 4, HBD 1, PSA 71.53, QED 0.77