lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N2C(=O)CC[C@H]2CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: GJWFUGSRILNJBR-XTUDTMOTSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR in mouse NIH/3T3 cells assessed as reduction in recombinant human PDGF-BB-induced cell proliferation after 42 hrs by cell titer 96 aqueous one solution based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 565.67, ALogP 4.15, HBA 7, HBD 2, PSA 94.22, QED 0.33
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(NC4CC4)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F
InChIKey: PGWONOYPSIDCQI-RTBURBONSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells transfected with APP695 protein assessed as reduction in amyloid beta (1 to 42) levels after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 452.41, ALogP 2.98, HBA 7, HBD 3, PSA 114.52, QED 0.6
Compound (SMILES): C#CCNC1CCc2c(OCc3ccc(C)cc3)cccc21
InChIKey: BASTVEKXAJQQFN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 291.39, ALogP 3.78, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O)cn2C
InChIKey: NPSIUNUHCPZEFG-RIYZIHGNSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 401.46, ALogP 2.84, HBA 7, HBD 1, PSA 86.99, QED 0.61
Compound (SMILES): COCc1ccc(-c2cc3c(cc2F)ncc2c3n([C@H]3CC[C@H](OC)CC3)c(=O)n2C)cn1
InChIKey: WASVGWVGIQEMHX-IYARVYRRSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells assessed as decrease in Chk1 phosphorylation at Ser 345 preincubated for 1 hr followed by 4NQO addition and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 450.51, ALogP 4.37, HBA 7, HBD 0, PSA 71.17, QED 0.45
Compound (SMILES): O=C(Nc1nc(-c2ccc(O)cc2)cs1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: HIVAOCBRVXUDAX-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 416.41, ALogP 4.51, HBA 6, HBD 2, PSA 80.68, QED 0.65
Compound (SMILES): Nc1nc(Cl)cc(NC[C@@H](O)CN2CCc3ccccc3C2)n1
InChIKey: REZFQUKILVPYIW-CYBMUJFWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 333.82, ALogP 1.54, HBA 6, HBD 3, PSA 87.3, QED 0.72
Compound (SMILES): CCc1nn2c(C(F)(F)F)cc(C)nc2c1-c1ccc(OC)c(F)c1F
InChIKey: TTWAJQADFIJAGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 371.31, ALogP 4.57, HBA 4, HBD 0, PSA 39.42, QED 0.63
Compound (SMILES): COc1cc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: FJBOTWLVNUWQIU-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 428.58, ALogP 3.62, HBA 7, HBD 1, PSA 59.09, QED 0.61
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-n3ccc4cc(C(=O)NC(C)C)ccc43)nc2N1c1ccn(C)n1
InChIKey: ZNEZVBBGPCNEQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 1517 nM (pChEMBL 5.820000171661377)
Descriptors: MW 472.55, ALogP 3.19, HBA 8, HBD 1, PSA 101.18, QED 0.48
Compound (SMILES): Nc1c2c(nc3c1C(c1ccccc1)NC(=S)N3)CCCC2
InChIKey: PLNLVEUSTUDWFQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine as substrate pretreated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 310.43, ALogP 2.93, HBA 3, HBD 3, PSA 62.97, QED 0.71
Compound (SMILES): CN1CCCO[C@@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: GYCGDJCBFLWXEK-QTJGBDASSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 446.55, ALogP 2.41, HBA 5, HBD 2, PSA 75.6, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN[C@@H](Cc3ccccc3)C2)cc1
InChIKey: PUFUKRGYJIGJDK-INIZCTEOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 359.45, ALogP 0.99, HBA 4, HBD 2, PSA 92.5, QED 0.85
Compound (SMILES): COc1cccc(-c2nc(Nc3ccc(OC)c(OC)c3)c3ccccc3n2)c1
InChIKey: PKJKNHPJEVFATH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured at 60 secs interval for 60 mins by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 387.44, ALogP 5.07, HBA 6, HBD 1, PSA 65.5, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3)[C@H](Cc3ccccc3)C2)cc1
InChIKey: YPYXPEXPHVLNMR-HSZRJFAPSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 477.59, ALogP 2.47, HBA 4, HBD 1, PSA 100.78, QED 0.59
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)c2ccc(O)cc2o1
InChIKey: KGFVYJVAJZNLDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.69, ALogP 3.82, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2cc(F)ccc2-c2nnn[nH]2)cc1
InChIKey: ZVXQRPZYMMVKOA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution pretreated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 313.29, ALogP 2.27, HBA 5, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(C(F)(F)F)cc(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: BQVYPCYXBYSWHV-IBGZPJMESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 526.51, ALogP 3.98, HBA 6, HBD 3, PSA 117.09, QED 0.23
Compound (SMILES): COc1ccc(-c2noc(CC(=O)NCCCCCCCCCCC(=O)OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@H]3O)c2-c2ccc(OC)cc2)cc1
InChIKey: VBGOMOIZYKKPOK-RSPWDIESSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as reduction in appearance of oxidized TMPD using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 684.78, ALogP 3.54, HBA 12, HBD 5, PSA 190.04, QED 0.09
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)nc1)c1ccccc1
InChIKey: GMTQIBOGHFJELF-QGZVFWFLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.43, ALogP 4.19, HBA 4, HBD 3, PSA 97.11, QED 0.55
Compound (SMILES): CC(C(=O)Nc1ccccn1)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: YCNUTBPECSWNNM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 386.38, ALogP 4.98, HBA 4, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCCC(=O)NO)CC1
InChIKey: MPNHUWUPQIWYOF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using fluorogenic substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 694.7, ALogP 7.65, HBA 6, HBD 2, PSA 97.71, QED 0.13
Compound (SMILES): Cl.O=C(NCC1C2CC3CC(C2)CC1C3)c1cc(CCCNCCCO)ccc1Cl
InChIKey: QWWWNISQWPOMOL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor in expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 419.01, ALogP 4.05, HBA 3, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: SDUJFXHRMDHTFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 3347 nM (pChEMBL 5.46999979019165)
Descriptors: MW 347.36, ALogP -0.31, HBA 8, HBD 3, PSA 158.88, QED 0.58
Compound (SMILES): CN1CCN(c2cccc3c2C[C@H](CN2CCC[C@H]4CCc5cccnc5[C@H]42)NC3)CC1
InChIKey: XIFOVNBYXGVAQJ-AIUHUKMKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 = 67800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 431.63, ALogP 3.25, HBA 5, HBD 1, PSA 34.64, QED 0.81
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cc(OC)ccc12
InChIKey: DFMXKQPRTISWSY-JTQLQIEISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of adenosine A1 receptor (unknown origin)
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 290.37, ALogP 2.18, HBA 6, HBD 3, PSA 93.29, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccccc2)cc1
InChIKey: ZQMJRMGRRHWVKV-HSZRJFAPSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 449.58, ALogP 2.9, HBA 4, HBD 1, PSA 83.71, QED 0.63
Compound (SMILES): CCCc1cc(O)c(C(=O)NCC(=O)O)c2ncnn12.Cl
InChIKey: DBEPLAPEPBAGHI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as increase in EPO release after 24 hrs by ELISA
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.27, ALogP 0.2, HBA 6, HBD 3, PSA 116.82, QED 0.72
Compound (SMILES): CC(C)c1ccc(OCCCCCCOc2cccc(/C=C3\N=C4SCCCN4C3=O)c2)cc1
InChIKey: CJLHKNXUDNKURG-QOMWVZHYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at recombinant human GPR18 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.66, ALogP 6.5, HBA 5, HBD 0, PSA 51.13, QED 0.27
Compound (SMILES): CSc1cccc(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2)c1
InChIKey: XEHBGEBFRFTGDB-PMCHYTPCSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 444.6, ALogP 7.11, HBA 3, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc5ccccc5c4)ccc3o2)cc1)c1ccc2ccccc2c1
InChIKey: SNCAQORUCXTVRR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 605.7, ALogP 7.4, HBA 6, HBD 2, PSA 118.37, QED 0.2
Compound (SMILES): CCC(=O)c1c[nH]c(C(=O)OC)c1
InChIKey: GMDIDIYLWBUNEW-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Binding affinity to human BAZ2B (S2054 to S2168 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 181.19, ALogP 1.39, HBA 3, HBD 1, PSA 59.16, QED 0.57
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2)cc1
InChIKey: RPWWYXZNUJAIKJ-YBFXNURJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 387.42, ALogP 1.75, HBA 6, HBD 3, PSA 117.09, QED 0.53
Compound (SMILES): O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1[C@@H]1CCNC[C@H]1F
InChIKey: PDYXJCQUFQXOJK-HGGCSDQNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 538.95, ALogP 5.49, HBA 6, HBD 1, PSA 67.23, QED 0.35
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cccc(NS(C)(=O)=O)c5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: YQGHFKNCOZCKKN-SFHVURJKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110alpha/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 554.64, ALogP 4.28, HBA 9, HBD 3, PSA 139.07, QED 0.27
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCCC3C)cc2F)c1
InChIKey: CKIPKPVQEPYWRJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged PI3Kdelta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 541.65, ALogP 3.91, HBA 8, HBD 1, PSA 96.89, QED 0.46
Compound (SMILES): O=c1cc(OCCOc2cccc(F)c2)ccn1-c1ccc(F)cc1
InChIKey: YMIYIWDTOKUAOY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor expressed in TREX cells coexpressing Galpha15 assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 2.6 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 343.33, ALogP 3.57, HBA 4, HBD 0, PSA 40.46, QED 0.64
Compound (SMILES): CO[C@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1
InChIKey: MIPCEALSEKXIDY-FHLAJEGSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 398.59, ALogP 4.32, HBA 4, HBD 0, PSA 24.94, QED 0.76
Compound (SMILES): CC(=O)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H](C/C=C3/C(=O)OC[C@@H]3O[Si](C)(C)C(C)(C)C)[C@@]3(CC[C@@H]21)CO3
InChIKey: KHPKUNRFOODLLZ-DIBUFECGSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 activation in human AD293 cells incubated with IL-6 for 16 hrs followed by compound addition measured after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 520.74
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCOc2ccc3cc(-c4ccc(Cl)cc4)c(=O)oc3c2)nn1
InChIKey: FADJKJHHDDWRAZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 599.18, ALogP 6.5, HBA 9, HBD 1, PSA 99.25, QED 0.11
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)C4CCCN4)cc3)c2)n1
InChIKey: ZNYWGMBLRULQHE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 491.62, ALogP 4.09, HBA 7, HBD 3, PSA 105.24, QED 0.31
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: YLOJPCMXCBVFGR-HNNXBMFYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2FXH2
Assay: Inhibition of Staphylococcus aureus LeuRS expressed in Escherichia coli M15 cells assessed as reduction in ATP consumption
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 320.41, ALogP 2.02, HBA 4, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCn3cc(CNC(=O)CCCCC4CCSS4)nn3)ccc12
InChIKey: JOGJHTJZUVAOKN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.66, ALogP 4.49, HBA 9, HBD 1, PSA 99.25, QED 0.22
Compound (SMILES): CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2cnccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: TVCYLBQVKJBKGA-GMXVVIOVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.42, ALogP 1.46, HBA 6, HBD 2, PSA 92.93, QED 0.88
Compound (SMILES): Cl.O=C1NC2CN(Cc3ccccc3)CCC2C(=O)N1O
InChIKey: PTNLCANEHBSBCR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNH activity of recombinant HIV1 reverse transcriptase RNase H assessed as reduction in internal cleavage of RNA strand using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 275.31, ALogP 0.82, HBA 4, HBD 2, PSA 72.88, QED 0.78
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(NN4CCCCC4)c3)c2)cc1
InChIKey: DYZINFGCPAROKK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 444.58, ALogP 5.27, HBA 5, HBD 2, PSA 66.49, QED 0.5
Compound (SMILES): C[C@@H]1CCc2c(cc(Br)c(F)c2Br)N1C=O
InChIKey: ZZLQPWXVZCPUGC-ZCFIWIBFSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of recombinant human GST-tagged EPAC2 expressed in Escherichia coli Rosetta 2(DE3) assessed as reduction in guanine nucleotide exchange activity using BODIPY-labeled GDP loaded Rap1A by fluorescence assay
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.01, ALogP 3.65, HBA 1, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): Cc1ccc2nc([C@H](CC3CCN(CC(C)C)CC3)N3C(=O)CN(c4ccc(Oc5ccccc5)cc4)C3=O)n(C)c2c1
InChIKey: PATGMJSXLAKCMY-YTTGMZPUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after 24 hrs
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 579.75, ALogP 6.94, HBA 6, HBD 0, PSA 70.91, QED 0.2
Compound (SMILES): Cc1c(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12
InChIKey: BDIGJIZOARHADV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 7148.1 nM (pChEMBL 5.150000095367432)
Descriptors: MW 506.51, ALogP 4.48, HBA 6, HBD 2, PSA 132.61, QED 0.34
Compound (SMILES): C/C(=N\NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccccc1)c1ccc(F)cc1
InChIKey: QLRHFKMRLJFEEE-WGOQTCKBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 465.51, ALogP 3.8, HBA 5, HBD 2, PSA 99.07, QED 0.44
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3c(F)cccc3C2=O)CN1
InChIKey: DQKBYCWEDPITFE-XMSQKQJNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by immunoprecipitation assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 578.64, ALogP 3.43, HBA 6, HBD 1, PSA 81.67, QED 0.48
Compound (SMILES): COc1cc2nc(N3CCC[C@@H](NC4=CC(=O)c5ccccc5C4=O)C3)nc(N)c2cc1OC
InChIKey: ZLHMTVZLNSBOJW-CQSZACIVSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human alpha1B adrenoceptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 459.51, ALogP 2.75, HBA 9, HBD 2, PSA 119.67, QED 0.59
Compound (SMILES): Cc1c2c(n(-c3ccc(CC(=O)O)cc3)c1C)CCC(F)(F)C2
InChIKey: HGCBSPPZJAZLDQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transactivation of human Gal4-fused RXRbeta LBD expressed in HEK293T cells after 12 to 14 hrs by dual-glo luciferase assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 319.35, ALogP 3.85, HBA 2, HBD 1, PSA 42.23, QED 0.93
Compound (SMILES): COc1cccc(C2NC(=S)Nc3nc4c(c(N)c32)CCCC4)c1
InChIKey: GLVAOWPNTIXLJA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine as substrate pretreated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 340.45, ALogP 2.94, HBA 4, HBD 3, PSA 72.2, QED 0.73
Compound (SMILES): O=S(=O)(CC1CC1)NC1CN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)C1
InChIKey: HVUOXTFZGNSHJD-SXOMAYOGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 465.66, ALogP 3.55, HBA 4, HBD 1, PSA 52.65, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc([Se]C2CCCCC2)cc1
InChIKey: IGTNDRSNATZZDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 318.3
Compound (SMILES): CN1c2c(nn(-c3ccc(/C=N/NC(=S)Nc4ccccc4)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O
InChIKey: CAQWEGLCPMMQAQ-AJBULDERSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 564.7, ALogP 5.67, HBA 6, HBD 2, PSA 91.62, QED 0.16
Compound (SMILES): CCS(=O)(=O)c1ccc(C(N)C(=O)Nc2cc(-c3cc(C#N)cc(F)c3OC)cs2)cc1
InChIKey: BFBMUDSOPGHLKT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated HN-Avi-MBP-TCS-human RORgammat (258 to 518 residues) assessed as inhibition of biotinylated SRC-1 peptide NCOA1 (677 to 700 residues) recruitment incubated with coactivator peptide 15 mins before enzyme addition and further incubated for 1 hr by HTRF-FRET assay
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 473.55, ALogP 3.87, HBA 7, HBD 2, PSA 122.28, QED 0.54
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cn1
InChIKey: IXIJKXSIADDKHR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin)
Measurement: IC50 = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 392.85, ALogP 5.17, HBA 3, HBD 3, PSA 83.12, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3C)s2)cc1
InChIKey: LITCLGNNSURYND-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator SRC1 peptide recruitment after 1 hr by dual FRET based LANCE assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 504.63, ALogP 5.32, HBA 6, HBD 1, PSA 93.2, QED 0.33
Compound (SMILES): Cc1cc(F)ccc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1
InChIKey: QKIAJKOHCOBJQP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 406.41, ALogP 5.09, HBA 5, HBD 1, PSA 73.58, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1
InChIKey: IFFWROHSTWSEMR-QHCPKHFHSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 477.59, ALogP 2.47, HBA 4, HBD 1, PSA 100.78, QED 0.59
Compound (SMILES): Cl.Cl.NCC#Cc1cccnc1
InChIKey: LQWCMVSWOWMABB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 132.17, ALogP 0.39, HBA 2, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): COC(=O)c1c[n+](Cc2cccc(Cl)c2)ccc1CCC(=O)c1ccc(OC)c(OC)c1.[Br-]
InChIKey: OPPQEUQYUMLZKY-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 2035 nM (pChEMBL 5.690000057220459)
Descriptors: MW 454.93, ALogP 4.3, HBA 5, HBD 0, PSA 65.71, QED 0.27
Compound (SMILES): O=C(CCCCCN(Cc1ccc(F)cc1)c1ncc(C(=O)NCCCn2ccnc2)s1)NO
InChIKey: XYGJYMRXHGHGNB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human C-terminal His/flag-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells after 30 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 488.59, ALogP 3.37, HBA 8, HBD 3, PSA 112.38, QED 0.18
Compound (SMILES): CC(C(=O)Nc1ncccc1C(F)(F)F)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: WPFCNXQKFRTSBD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 454.37, ALogP 6, HBA 4, HBD 2, PSA 66.91, QED 0.46
Compound (SMILES): Clc1ccc(C[n+]2cccc(Cn3c4c(c5ccccc53)CCCC4)c2)cc1.[Cl-]
InChIKey: LVDZIFCKJOMMSY-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 387.93, ALogP 5.56, HBA 1, HBD 0, PSA 8.81, QED 0.41
Compound (SMILES): Cc1ccc(-c2nc(CN(C)C[C@@H]3Cc4ccccc4O3)c(C)o2)s1
InChIKey: ZABZRGLTVKHOFH-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-HT2A (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki = 4554 nM (pChEMBL 5.340000152587891)
Descriptors: MW 354.48, ALogP 4.46, HBA 5, HBD 0, PSA 38.5, QED 0.68
Compound (SMILES): Oc1ccc2c(c1)C(c1ccc(OCCN3CCCCC3)cc1)c1c(sc3cc(O)ccc13)C2
InChIKey: ZURAYZPLIXJXFV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin)
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 471.62, ALogP 6.26, HBA 5, HBD 2, PSA 52.93, QED 0.32
Compound (SMILES): Cc1cc(C)c2c(n1)nn1c(/C=C/c3ccc([N+](=O)[O-])cc3)c(C)[nH]c21
InChIKey: AQONGZCDJVMKCL-RMKNXTFCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid substrate by TMPD dye based colorimetry
Measurement: IC50 = 63760 nM (pChEMBL 4.199999809265137)
Descriptors: MW 347.38, ALogP 4.21, HBA 5, HBD 1, PSA 89.12, QED 0.44
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)NCCCCCCC(=O)Nc1ccccc1N
InChIKey: QPPPFYWKAIBCMJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using fluorogenic substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 728.76, ALogP 10.12, HBA 5, HBD 3, PSA 109.05, QED 0.09
Compound (SMILES): COc1c(C(C)=O)c(=O)oc2ccc(Br)cc12
InChIKey: BAIFLKUQHVHXQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 90.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 297.1, ALogP 2.77, HBA 4, HBD 0, PSA 56.51, QED 0.63
Compound (SMILES): CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(C(=O)NCCN(C)C)nc5)cc4c32)C1
InChIKey: OSFVJYPOVYNKEO-CALCHBBNSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells assessed as decrease in Chk1 phosphorylation at Ser 345 preincubated for 1 hr followed by 4NQO addition and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.56, ALogP 2.73, HBA 8, HBD 1, PSA 94.28, QED 0.43
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: RZKBSKVRXHFGJG-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 545.61, ALogP 5.32, HBA 5, HBD 1, PSA 52.88, QED 0.35
Compound (SMILES): N[C@H]1CC[C@H](CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: GSKIEMCFCQSCTJ-KXMWUTRISA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at mAChR M3 in human CCRF-CEM cells assessed as inhibition of acetylcholine-mediated calcium flux incubated for 25 mins followed by acetylcholine stimulation measured for 90 secs
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 404.6, ALogP 3.99, HBA 4, HBD 2, PSA 54.18, QED 0.79
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NC(C(=O)O)C(C)C)C[C@H](N)[C@H]1NC(C)=O
InChIKey: XPVQAQNKOLGKPP-RUENRELNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus duck/Guangdong/674/2014(H5N6) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 383.49, ALogP 0.95, HBA 5, HBD 4, PSA 130.75, QED 0.47
Compound (SMILES): COc1ccc(C2(C)NC(=O)N(CC(O)CN3CCN(c4ccccc4C#N)CC3)C2=O)cc1.Cl
InChIKey: RKJCOBOHNHRAJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1AR expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 463.54, ALogP 1.52, HBA 7, HBD 2, PSA 109.14, QED 0.6
Compound (SMILES): O=C(Oc1ccccc1)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: HPVAVZCEUFNLCX-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.61, ALogP 6.05, HBA 7, HBD 1, PSA 90.93, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1
InChIKey: FIFNUJTXJIFDBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 324.32, ALogP -1.18, HBA 6, HBD 3, PSA 144.12, QED 0.65
Compound (SMILES): O=C(O)CCCc1nc2cc(F)c(F)cc2c(=O)[nH]1
InChIKey: GHXLXDYGKDNQDM-UHFFFAOYSA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of recombinant Pseudomonas aeruginosa PAK His6-tagged ExoS ADPRT domain expressed in Escherichia coli using human GST-fused vH-Ras as substrate measured over 30 mins in presence of 14.3.3beta and epsilonNAD+ by fluorescence assay
Measurement: IC50 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 268.22, ALogP 1.61, HBA 3, HBD 2, PSA 83.05, QED 0.88
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O
InChIKey: SIUSHIKWJMTCNI-KXEQMSFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH-induced response incubated for 2 hrs by AlphaScreen cAMP assay based Schild analysis
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1049.25
Compound (SMILES): Oc1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1
InChIKey: CSAPZGIGQIMGDS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat hippocampal membranes
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 282.35, ALogP 2.08, HBA 5, HBD 3, PSA 60.42, QED 0.75
Compound (SMILES): CCOC(=O)c1cc2ccc(OCCCCCn3cc(CNC(=O)CCCCC4CCSS4)nn3)cc2oc1=O
InChIKey: HDMAYLYHDNPDSV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.75, ALogP 5.14, HBA 11, HBD 1, PSA 125.55, QED 0.1
Compound (SMILES): CCS/C(Nc1ccccc1)=C(\C#N)C(=O)N/N=C\c1ccc(Cl)cc1Cl
InChIKey: FJDYQEMGLNJPOQ-QONCJSKOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.34, ALogP 5.04, HBA 5, HBD 2, PSA 77.28, QED 0.29
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(Br)cc2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: NNIJYDNWDQFCMO-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus duck/Guangdong/674/2014(H5N6) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 452.39, ALogP 2.8, HBA 4, HBD 3, PSA 93.45, QED 0.57
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cnc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)n1C)C(C)C
InChIKey: ISPQTKAKWATNRL-FQEVSTJZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 512.61, ALogP 2.59, HBA 7, HBD 3, PSA 121.77, QED 0.32
Compound (SMILES): CC(=O)OCOC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CC(=O)O)C=C[C@]32C(=O)OCOC(C)=O)cc1
InChIKey: YHSWUYYWQJTWFN-BAUCYCJGSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 575.01, ALogP 4.63, HBA 9, HBD 1, PSA 142.5, QED 0.24
Compound (SMILES): Cc1cnc(Nc2cc(N3CCN(C)CC3)cc(S(C)(=O)=O)c2)nc1Nc1cccc(CO)c1
InChIKey: WKJVLTJTBZVAKC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 482.61, ALogP 2.92, HBA 9, HBD 3, PSA 110.69, QED 0.47
Compound (SMILES): COC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CC(=O)NCc4ccc(Cl)cc4)C=C[C@]32C(=O)OC)cc1
InChIKey: WCLKAIFQOHJDEM-UMJFTKMQSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 582.52, ALogP 6.73, HBA 5, HBD 1, PSA 81.7, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)Cc1ccccc1
InChIKey: JBNIFFQNMOCOGL-FXRUNAACSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 172.2 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1153.36
Compound (SMILES): COc1cc2nc(N3CCC[C@@H](NC(=O)c4ccco4)C3)nc(N)c2cc1OC
InChIKey: KUSUAKLXHXASTN-GFCCVEGCSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human alpha1B adrenoceptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 397.44, ALogP 2.22, HBA 8, HBD 2, PSA 115.74, QED 0.67
Compound (SMILES): CN(CCCNC(=O)c1ccccc1Br)Cc1ccccc1
InChIKey: XCARQHWTCVZGLN-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 361.28, ALogP 3.7, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)c(F)c3)nsc2C(F)(F)F)c(F)c1
InChIKey: WDBDYYZRGDMJMJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at PK-tagged human GPR120 long isoform expressed in CHOK1 cells co-expressing EA-tagged beta-arrestin assessed as beta-gal enzyme complex formation after 90 mins by enzyme fragment complementation assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 495.83, ALogP 6.5, HBA 4, HBD 1, PSA 59.42, QED 0.38
Compound (SMILES): COc1ccc(-c2ccn(Cc3ccc(F)cc3)c(=O)c2C(=O)NC2CCCCCC2)cc1
InChIKey: ZAKRSOZCDUBGDH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 448.54, ALogP 5.16, HBA 4, HBD 1, PSA 60.33, QED 0.53
Compound (SMILES): Cc1cccnc1NC(=O)C1(c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)CC1
InChIKey: LBWKGSOHCUEJPC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.42, ALogP 5.22, HBA 4, HBD 2, PSA 66.91, QED 0.6
Compound (SMILES): COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3cnn(C)c3)c1F)cn2C(C)=O
InChIKey: RCPJEOKKJODBRQ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged EP300 (A1040 to G1161 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 450.43, ALogP 3.8, HBA 7, HBD 2, PSA 115.45, QED 0.48
Compound (SMILES): CC(C)N1CCN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1
InChIKey: OQKZJISBGZLPGQ-BVAGGSTKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 433.64, ALogP 3.64, HBA 5, HBD 1, PSA 34.64, QED 0.78
Compound (SMILES): C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc21
InChIKey: BZWACBLCIHAEKY-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant full length His-tagged human BMX expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 5.62 nM (pChEMBL 8.25)
Descriptors: MW 494.55, ALogP 5.83, HBA 5, HBD 0, PSA 68.09, QED 0.23
Compound (SMILES): CCOC(=O)C[C@@H]1Cc2ccccc2C2(CCC(NCc3ccc(C)cc3C)CC2)O1
InChIKey: JRRTZJFVPFHUFV-HFKGTQBBSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 421.58, ALogP 5.13, HBA 4, HBD 1, PSA 47.56, QED 0.66
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1ccc(C(F)(F)F)cc1)NNc1nc(Cl)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FNKBCLLYKLIXSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 183.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 702.17, ALogP 3.72, HBA 10, HBD 5, PSA 207.44, QED 0.07
Compound (SMILES): CCNC(=O)c1ccc2c(ccn2-c2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)c1
InChIKey: HKERRRNEVQHIRB-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 62.25 nM (pChEMBL 7.210000038146973)
Descriptors: MW 446.56, ALogP 3.67, HBA 6, HBD 1, PSA 83.36, QED 0.65