lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)cccc3C(C)C)c3c(F)c(-c4c(O)cccc4F)ncc23)[C@@H](C)C1
InChIKey: XIZZNOJBCRUFPP-FQEVSTJZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant human N-terminal His-tagged KRAS (2 to 185 residues) expressed in baculovirus infected Sf9 insect cells using GTP as substrate measured after 2 hrs by GTPase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 587.67, ALogP 5.9, HBA 7, HBD 1, PSA 91.56, QED 0.28
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)Nc1cccc2ccccc12
InChIKey: YAYZTIQRXOAYIX-KYJUHHDHSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human N-terminal His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL using GPKRIA peptide and SAM as substrate pre-incubated for 10 mins in presence of SAM followed by substrate addition by SAHH coupled fluorescence assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 536.68, ALogP 4.78, HBA 4, HBD 3, PSA 104.53, QED 0.25
Compound (SMILES): O=C1c2nc3ccccc3n2CCN1CCCOc1ccc(Cl)c(Cl)c1
InChIKey: GHKGQIMERUNRSZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 390.27, ALogP 4.27, HBA 4, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1c2nc3ccccc3n2CCN1CCCCOc1ccc(F)cc1F
InChIKey: XFZPAINQVGQPQA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 371.39, ALogP 3.63, HBA 4, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: KULZDKMFCYVJGK-SCFUHWHPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells incubated for 60 mins before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 534.29, ALogP 1.54, HBA 10, HBD 4, PSA 163.29, QED 0.24
Compound (SMILES): O=C(C1CCS(=O)(=O)CC1)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ncc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: GAVYILNGFSBBMR-OFNKIYASSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells luciferase reporter gene assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 660.61, ALogP 4.55, HBA 6, HBD 0, PSA 101.48, QED 0.35
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(=O)(=O)c2ccc(N)cc2)CC1
InChIKey: AQWOPVMPEOCNOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from guinea pig brain 5HT4 receptor in presence of serotonin incubated for 30 mins
Measurement: Ki = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 495.05, ALogP 3.17, HBA 7, HBD 3, PSA 127.75, QED 0.34
Compound (SMILES): COC(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\OCCN1CCNCC1)C(=O)N2
InChIKey: HHKOKFHTWVYTJK-NXGRKYSHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 using peptide substrate in presence of ATP by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.5, ALogP 1.89, HBA 8, HBD 3, PSA 104.29, QED 0.28
Compound (SMILES): CCCCCn1cc(-c2cc(OC)c(OC)c(OC)c2)nc1N.Cl
InChIKey: URAUCFCSFIHLBZ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 319.41, ALogP 3.35, HBA 6, HBD 1, PSA 71.53, QED 0.76
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CSC1CC(=O)N(CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C1=O)C(N)=O
InChIKey: ZJMNUJBYYOAUSZ-GOEGEEEPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 0.0871 nM (pChEMBL 10.0600004196167)
Descriptors: MW 2435.98
Compound (SMILES): COc1ccc([C@@]23C=CC(=O)C[C@@H]2N(C)CC3)cc1OC
InChIKey: HDNHBCSWFYFPAN-IRXDYDNUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B expressed in baculovirus infected Sf9 cells using cAMP as substrate after 30 min by HTRF assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 287.36, ALogP 2.17, HBA 4, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)NC2CCN(c3ncnc4[nH]ncc34)CC2)cc1
InChIKey: ZGZZRPUEUFDWPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 367.41, ALogP 2.15, HBA 6, HBD 3, PSA 108.06, QED 0.65
Compound (SMILES): CC1CCCc2sc(NC(=S)Nc3ccc4c(c3)OC(F)(F)O4)c(C(=O)OC(C)(C)C)c21
InChIKey: DPXMSSWXPCPMTC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.57, ALogP 6.27, HBA 6, HBD 2, PSA 68.82, QED 0.39
Compound (SMILES): CC(C)COC(=O)Nc1cccc(-c2ccc(N(C)C)cc2)c1
InChIKey: JIHCQGZGVPEJSW-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of murine ATGL expressed in COS-7 cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 312.41, ALogP 4.62, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]3O[C@@]3(C)CC/C=C(\C)CC[C@@H]12
InChIKey: KTEXNACQROZXEV-ILAZYQHXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as reduction in LPS-induced IL-1beta release
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 248.32, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.29
Compound (SMILES): O=C(CN1CCN(C(=O)c2cccc(Cl)c2)CC1)N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: JWPTVQFTXMKVDJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 526.06, ALogP 3.5, HBA 4, HBD 1, PSA 62.89, QED 0.51
Compound (SMILES): COC1=CC(=O)C=C(Br)C1=O
InChIKey: BAFQKIMZHWNCRK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGE2 level using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 15550 nM (pChEMBL 4.809999942779541)
Descriptors: MW 217.02, ALogP 0.95, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): COc1cccc(Nc2ccnc3ccc(C(F)(F)F)cc23)c1
InChIKey: QCLGALJLEXYFKZ-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human wild type partial length GAK (G13 to Y338 residues) expressed in bacterial expression system by KinomeScan method
Measurement: Kd = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 318.3, ALogP 5.01, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): FC(F)(F)c1cnc(NC2C3CCC2NC3)nc1-c1c[nH]c2ccccc12
InChIKey: TXZFORDUGWJTSQ-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.38, ALogP 3.81, HBA 4, HBD 3, PSA 65.63, QED 0.65
Compound (SMILES): Cc1ccc([C@H]2OC3(C(=O)c4cccc(Br)c4C3=O)[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]23)cc1
InChIKey: XLIWGJTYYVZAHQ-LPOKKUQKSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 550.79, ALogP 5.11, HBA 5, HBD 0, PSA 80.75, QED 0.33
Compound (SMILES): O=C(Cc1ccc(Nc2ncnc3[nH]ccc23)cc1)Nc1cccc(F)c1
InChIKey: QNSYNHQTWUISNL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.38, ALogP 4.02, HBA 4, HBD 3, PSA 82.7, QED 0.5
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccccc1Cl)N(C)CCC=C(c1sccc1C)c1sccc1C
InChIKey: BYIMWNNOGMXRCA-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 544.19, ALogP 6.04, HBA 5, HBD 2, PSA 61.44, QED 0.29
Compound (SMILES): COc1cccc(-c2ccnc(Nc3ccc4c(N5CCOCC5)c(C(C)=O)c(=O)oc4c3)n2)c1
InChIKey: KBVZMRABFVBGQW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 472.5, ALogP 4.04, HBA 9, HBD 1, PSA 106.79, QED 0.33
Compound (SMILES): Cc1cc(Cl)cc(NC(=O)[C@@H]2CSCCC(=O)N2)c1
InChIKey: SRBFFACUVCRNTP-NSHDSACASA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor expressed in HEK293 cells co- expressing GIRK channel by thallium mobilization assay
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 298.8, ALogP 2.21, HBA 3, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C#CCOc2ccc(C(F)(F)F)cc2)cc1O
InChIKey: UFOVXFSCNLCJRX-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FITC-HIF1alpha (556 to 574 residues) binding to PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 394.31, ALogP 2.05, HBA 5, HBD 3, PSA 108.75, QED 0.67
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(NC(=O)CN)cc3s2)c(Cl)c1Cl.Cl
InChIKey: RDHQLNTUCIROHN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 398.28, ALogP 3.39, HBA 5, HBD 4, PSA 112.9, QED 0.54
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C#CCOc2cccc(C(F)(F)F)c2)cc1O
InChIKey: XMGHGPANFHRONS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FITC-HIF1alpha (556 to 574 residues) binding to PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 394.31, ALogP 2.05, HBA 5, HBD 3, PSA 108.75, QED 0.67
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n2cc(-c3ccccc3)nc12
InChIKey: DXMKHNHIGFRRCN-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 477.57, ALogP 4.61, HBA 8, HBD 2, PSA 87.45, QED 0.36
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CN(CCN(C)C)CC2
InChIKey: RVSAJPCEEDMVAU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 559.14, ALogP 4.73, HBA 9, HBD 2, PSA 99.69, QED 0.37
Compound (SMILES): CCC(C#Cc1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)N(O)C(N)=O
InChIKey: UVQHYMJENHNXGI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 419.4, ALogP 3.54, HBA 3, HBD 3, PSA 95.66, QED 0.39
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1ccc(Cl)cc1Cn1ncnn1
InChIKey: YCGQGGXPQSSBTO-HFTQHKIXSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX expressed in HEK293 cells assessed as inhibition of choline release using LPC (18:1) as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured every 2 mins for 40 mins by resurofin-based fluorescence analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 454.94, ALogP 3.26, HBA 6, HBD 0, PSA 67.15, QED 0.53
Compound (SMILES): N[C@H]1CC[C@H](Nc2ncnc3c(C(=O)Nc4c(Cl)ccc(NS(=O)(=O)c5ccccc5Cl)c4F)csc23)CC1
InChIKey: DBPGUQYBXNJEQQ-HDJSIYSDSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Competitive inhibition of IRE1alpha LKR domain (Q470 to L997 residues) (unknown origin) expressed in Sf9 insect cells using mini-XBP-1 stem-loop RNA as substrate and measured every 2 mins for 50 mins by FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 609.54, ALogP 5.87, HBA 8, HBD 4, PSA 139.1, QED 0.21
Compound (SMILES): C#CCN(Cc1ccc(OCc2cccc(F)c2)cc1Cl)[C@@H](C)C(N)=O
InChIKey: BJMCKQFCFUILGQ-AWEZNQCLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 = 5595 nM (pChEMBL 5.25)
Descriptors: MW 374.84, ALogP 3.37, HBA 3, HBD 1, PSA 55.56, QED 0.72
Compound (SMILES): CCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)cc(OC)c1C
InChIKey: PJYGZTYKJHCBLM-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33P] ATP by kinase assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 495.65, ALogP 3.88, HBA 7, HBD 3, PSA 109.58, QED 0.44
Compound (SMILES): Cc1c(-c2nn(-c3ccccc3)cc2/C=N/O)nnn1-c1ccc(C(=O)O)cc1
InChIKey: GTVGUYLLAFHOLS-SRZZPIQSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by colorimetric analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 388.39, ALogP 2.93, HBA 8, HBD 2, PSA 118.42, QED 0.31
Compound (SMILES): COc1cncc(C#Cc2c[nH]nc2C(=O)Nc2ccc(N3CCNCC3)nc2)c1
InChIKey: GYZWCWCUINYNJQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 403.45, ALogP 1.27, HBA 7, HBD 3, PSA 108.06, QED 0.56
Compound (SMILES): C[C@@H]1[C@@H](C)C/C=C(\F)[C@H](COCC(=O)O)N2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIKey: XITZZLIXTJEICD-AJSHRKLNSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Terbium-labeled BIM BH3 peptide binding to MCL1 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 690.23, ALogP 4.7, HBA 8, HBD 2, PSA 125.48, QED 0.47
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC
InChIKey: SLRINRCTDNIRFQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 76.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 552.54, ALogP 6.97, HBA 7, HBD 2, PSA 98.36, QED 0.22
Compound (SMILES): CC(=O)NCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: FFZWMMMZSQJIJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 321.34, ALogP 0.98, HBA 6, HBD 2, PSA 84.19, QED 0.7
Compound (SMILES): CC1=C(C(=O)C2CC2)C(c2ccco2)NC(=O)N1
InChIKey: DHUWAKNPUOJKGN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 1062 nM (pChEMBL 5.96999979019165)
Descriptors: MW 246.27, ALogP 1.89, HBA 3, HBD 2, PSA 71.34, QED 0.86
Compound (SMILES): C[C@]1(O)CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)C1
InChIKey: OJCCNWLOIVOTIV-WNSKOXEYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 488.51, ALogP 3.4, HBA 6, HBD 4, PSA 106.17, QED 0.45
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CCC3(CCNC3)CC2)[C@@H](O)[C@H]1O
InChIKey: OELHQJBNEWAHAK-LSCFUAHRSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) and S-adenosyl-L-methionine as substrate after 60 mins by rapidfire mass spectrometry analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP -0.9, HBA 10, HBD 4, PSA 134.58, QED 0.53
Compound (SMILES): Cc1cc(CCN)ccc1Cc1ccc(N)cc1
InChIKey: NHNLVRKFUQXPHH-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293T cells assessed as induction of cAMP production by BRET assay
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 240.35, ALogP 2.67, HBA 2, HBD 2, PSA 52.04, QED 0.81
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(C2CN(C3CC3)C2)cc1)c1ccccc1
InChIKey: FYLMFZGXSLRZEH-IRWWKPKRSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 425.57, ALogP 5.69, HBA 3, HBD 2, PSA 43.7, QED 0.46
Compound (SMILES): OC1(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CC(F)(F)C4)ccn3)ccn2)CN(CC(F)(F)F)C1
InChIKey: WSOKUBJRKRFRAP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) measured after 120 mins of incubation by ADP-Glo kinase assay
Measurement: IC50 = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 536.51, ALogP 5.12, HBA 8, HBD 2, PSA 88.33, QED 0.39
Compound (SMILES): NCCC(O)c1cccc(OCC2CCCCC2)c1
InChIKey: WJIGGYYSZBWCGC-UHFFFAOYSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine RPE microsomes assessed as reduction in 11-cis-retinol production using all-trans-retinol as substrate pre-incubated with enzyme for 5 mins followed by further incubation with all-trans-retinol for 1 hr by normal phase HPLC analysis
Measurement: EC50 = 172.4 nM (pChEMBL 6.760000228881836)
Descriptors: MW 263.38, ALogP 3.03, HBA 3, HBD 2, PSA 55.48, QED 0.83
Compound (SMILES): O=S1(=O)CCc2c(CN(CCO)Cc3ccc(F)cc3)nn(-c3ccccc3F)c2O1
InChIKey: NXNQFAFCHYMMPB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 449.48, ALogP 2.41, HBA 7, HBD 1, PSA 84.66, QED 0.56
Compound (SMILES): Cc1cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC3CC3)nc2cn1
InChIKey: IBLPZZIMYVKCTJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 = 94.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 411.46, ALogP 4.23, HBA 6, HBD 1, PSA 63.17, QED 0.68
Compound (SMILES): COc1cc(OC)c2c(N3CCCC3)nc(-c3cc(C)c(OCCCCC(=O)NO)c(C)c3)nc2c1
InChIKey: JMVCTTJQXSYCOG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 494.59, ALogP 4.59, HBA 8, HBD 2, PSA 106.04, QED 0.24
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(CNCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: BULBBWSMORELAY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 522.68, ALogP 4.56, HBA 8, HBD 3, PSA 112.39, QED 0.35
Compound (SMILES): C[C@](O)(Cn1cc(F)cn1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: PLYZMJXXOPVZLJ-ZDUSSCGKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at recombinant human PR expressed in COS cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 357.27, ALogP 1.7, HBA 6, HBD 2, PSA 103.83, QED 0.81
Compound (SMILES): Cc1cc(F)cnc1N1CCN(C(=O)CNCc2cccc3ncsc23)[C@@H](C)C1
InChIKey: HRZLNIWLGOCEOA-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 413.52, ALogP 2.97, HBA 6, HBD 1, PSA 61.36, QED 0.7
Compound (SMILES): CC1=C(C(=O)OC2CCC2)C(c2cccs2)NC(=O)N1
InChIKey: UELBKVDVVZKUIF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 1094 nM (pChEMBL 5.960000038146973)
Descriptors: MW 292.36, ALogP 2.47, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): C=CCOc1ccc2c(c1[C@@H]1C[C@H]1CN)CCO2.Cl
InChIKey: FZWYHBPGWPDQNR-XOZOLZJESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 245.32, ALogP 2.25, HBA 3, HBD 1, PSA 44.48, QED 0.81
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)C(C)C
InChIKey: NOKXPDPRVUBWSO-XBJFMILWSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1262.53
Compound (SMILES): CCN1CC2(CCN(CCc3cc(F)ccc3F)CC2)O[C@H](C)C1=O
InChIKey: KALIKXMQWFLZKB-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 2.61, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: PEKQUPCNJDQVTA-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 745.8, ALogP 5.53, HBA 8, HBD 2, PSA 150.39, QED 0.2
Compound (SMILES): Cc1c[nH]nc1Nc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: KXYKHEDMCUBQNA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate by Fluorescence analysis
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 473.93, ALogP 4.14, HBA 8, HBD 4, PSA 139.43, QED 0.21
Compound (SMILES): COc1cncc(C(=O)Nc2c[nH]nc2C(=O)Nc2ccc(N3CCC(F)(F)C3)nc2)c1
InChIKey: IMEZLHUCWOJFNZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 443.41, ALogP 2.56, HBA 7, HBD 3, PSA 125.13, QED 0.53
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(Cc1cc(N=[N+]=[N-])cc(C(C)(C)C)c1)P(=O)(OC(C)C)OC(C)C
InChIKey: RVMLCABMSMOYPJ-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of degradation of Flag-tagged human HMGCR-dCat-ELuc membrane domain (1 to 499 residues) expressed in HEK293 cells assessed as reduction in HMGCR-dCat-Eluc protein level after 4 hrs by luciferase reporter assay
Measurement: EC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 531.57, ALogP 8.88, HBA 7, HBD 0, PSA 119.82, QED 0.11
Compound (SMILES): Cc1cn([C@H](C)[C@]2(F)CCNC2)c2nc(C(N)=O)cc(Cl)c12
InChIKey: HDYFVAJZXGMYBL-PSLIRLAXSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 324.79, ALogP 2.36, HBA 4, HBD 2, PSA 72.94, QED 0.91
Compound (SMILES): O=C1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CO1
InChIKey: MQEPWBMWFIVRPS-ZGSHZZHUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 264.23, ALogP -2.88, HBA 8, HBD 4, PSA 125.68, QED 0.4
Compound (SMILES): COc1ccc(C(=O)NO)cc1CS(=O)(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C
InChIKey: HHMICRSZZUPIEW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 431.47, ALogP 1.92, HBA 7, HBD 3, PSA 126.73, QED 0.4
Compound (SMILES): CCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)cc(OC)c1OC
InChIKey: GUGWAPHGUQVWRA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant human RIPK2 incubated for 2 hr by ADP-Glo assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 511.65, ALogP 3.58, HBA 8, HBD 3, PSA 118.81, QED 0.4
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(-c2ccccc2)nc1
InChIKey: GJQCYJWJSNSSBF-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of HPGDS (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 288.35, ALogP 3.68, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): Cl.O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2ccc(O)cc2/C1=N\OCCN1CCNCC1
InChIKey: QYJPMLNVIWPVCN-UFJWZKLXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 expressed in baculovirus expression system using peptide substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 450.46, ALogP 1.72, HBA 9, HBD 4, PSA 141.36, QED 0.18
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(c3ccc(C)cc3)CC2)ccc1O
InChIKey: HDBZRWVDQXODLB-UXBLZVDNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 19480 nM (pChEMBL 4.710000038146973)
Descriptors: MW 352.43, ALogP 3.07, HBA 4, HBD 1, PSA 53.01, QED 0.86
Compound (SMILES): Cc1cccc(-c2nnc([C@H](C)NC(=O)c3cc(C4CC4)nn3C)o2)c1
InChIKey: RXYYISNKLHUDNW-LBPRGKRZSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.41, ALogP 3.15, HBA 6, HBD 1, PSA 85.84, QED 0.76
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)C(C)(C)C4=O)c(C=O)nc32)ncc1C#N
InChIKey: PAQYVTXLPVZUDJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in presence of dofetilide by competition binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.61, ALogP 2.22, HBA 9, HBD 1, PSA 140.99, QED 0.4
Compound (SMILES): O=c1ccoc2ccc(OCCCCCN3CCOCC3)cc12
InChIKey: CIQYOCMKRTYOTH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]pentazocine from human sigma 1 receptor expressed in HEK293 cell membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 317.39, ALogP 2.67, HBA 5, HBD 0, PSA 51.91, QED 0.73
Compound (SMILES): CN(C)CCCOc1ccc(C(=O)N2c3ccccc3C=Cc3ccccc32)cc1
InChIKey: CXRYGXQLDCNCCK-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of human N type calcium channel Cav2.2 endogenously expressed in SH-SY5Y cells assessed as calcium influx by FRIPR assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 398.51, ALogP 5.48, HBA 3, HBD 0, PSA 32.78, QED 0.52
Compound (SMILES): OCC(O)COc1cnn2ncc(-c3ccnc4[nH]ccc34)c2c1
InChIKey: DOTQQXIKDOWYKJ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.33, ALogP 1, HBA 7, HBD 3, PSA 108.56, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC[C@H](NC(C)=O)C(N)=O)C(C)C)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O
InChIKey: RLRBKXSHDZIDBI-YWPNGJGISA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Displacement of Eu-labeled H3B1-22R from RXFP3 (unknown origin) stably expressed in CHO-K1 cells by competition binding assay
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 4781.57
Compound (SMILES): CN1CCc2ccc(OCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2C1=O
InChIKey: NWSWBVKRQJZUCZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15 mins by liquid scintillation counting method
Measurement: Ki = 261.4 nM (pChEMBL 6.579999923706055)
Descriptors: MW 461.53, ALogP 4.31, HBA 4, HBD 0, PSA 36.02, QED 0.58
Compound (SMILES): COc1cc(O)c2c(=O)c3c(CCCc4ccccc4)c(O)c(OC)cc3oc2c1
InChIKey: MBLYCYNJNNHAEM-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of PGAM1 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 406.43, ALogP 4.55, HBA 6, HBD 2, PSA 89.13, QED 0.46
Compound (SMILES): C=CC(=O)N1CCN(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)CC1
InChIKey: LXGBKZHEQNMKJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Binding affinity to DNA-tagged CDK-12 expressed in HEK293 cells (unknown origin) by qPCR analysis
Measurement: Kd < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 394.48, ALogP 2.26, HBA 5, HBD 2, PSA 94.22, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc(F)cc2)cc1
InChIKey: RNTJUUSYPCOMRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 713.7 nM (pChEMBL 6.150000095367432)
Descriptors: MW 416.46, ALogP 1.04, HBA 5, HBD 4, PSA 147.46, QED 0.53
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cccnn2c1=O)c1ccc(Cl)c(Cl)c1
InChIKey: ZMDDVZHLOOTMSC-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 366.21, ALogP 2.08, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(F)ccc4O)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: BHRNKVFHTFIUFD-QDLLFRBVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 521.04, ALogP 5.9, HBA 5, HBD 2, PSA 68.17, QED 0.44
Compound (SMILES): CCn1cc(/C(=N/Nc2nc(-c3ccc(OC)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCC[C@H]4C(=O)O)cs3)ccc21
InChIKey: FMYATVGEYXZQJG-YVHJMYFISA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 679.75, ALogP 7.22, HBA 11, HBD 2, PSA 128.66, QED 0.12
Compound (SMILES): O=C(O)CSc1ncnc2cc(-c3cccc(N4CCOCC4)c3)sc12
InChIKey: YNGXIFAWCXNJLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (unknown origin) expressed in Escherichia coli incubated for 90 mins by Kinase seeker split luciferase assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 387.49, ALogP 3.37, HBA 7, HBD 1, PSA 75.55, QED 0.53
Compound (SMILES): CN1CCN(c2nc3ncccc3n3cnnc23)CC1
InChIKey: YVRBEXPZVHWNLE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 269.31, ALogP 0.42, HBA 7, HBD 0, PSA 62.45, QED 0.64
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4cccc([N+](=O)[O-])c4)cc23)c1F
InChIKey: IUYAJJMMILCXDO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 501.47, ALogP 4.19, HBA 7, HBD 2, PSA 147.95, QED 0.21
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3C(=O)N[C@H](C)C(C)C)c2[nH]c1=O
InChIKey: PESPUVVMCXNJBJ-FVQBIDKESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.49, ALogP 1.78, HBA 5, HBD 4, PSA 98.91, QED 0.64
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CNC[C@@H](c3nnc4ccccn34)C2)nc1-c1c[nH]c2ccccc12
InChIKey: IJQBKJGUIDXXLI-LSDHHAIUSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 478.48, ALogP 4.24, HBA 7, HBD 3, PSA 95.82, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(c3ccccc3)CC2)cc1
InChIKey: GQFCMDDCGROQDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 163.4 nM (pChEMBL 6.789999961853027)
Descriptors: MW 402.52, ALogP 1.16, HBA 5, HBD 2, PSA 95.74, QED 0.72
Compound (SMILES): O[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1cccc(C(F)(F)F)c1
InChIKey: DQBXQRWDLCOYSX-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 461.79, ALogP 5.98, HBA 4, HBD 2, PSA 58.04, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CSCC(=O)NCCCCCCCCCCCNC(=O)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: UTCUJHUYEVVTSA-HWNUNKAMSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in presence of 10% FBS by HTRF assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 4279.93
Compound (SMILES): O=C(O)Cn1c(=O)oc2c(/C=C/c3ccc(O)cc3)cccc21
InChIKey: QQZHGVPIWZEDIO-QPJJXVBHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 assessed as reduction in NADPH oxidation using D,L-glyceraldehyde and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 311.29, ALogP 2.56, HBA 5, HBD 2, PSA 92.67, QED 0.72
Compound (SMILES): COc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cncc2cn(C)nc12
InChIKey: FCWWZBZYMGWKGY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK Enzyme Assay: The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr, fluorescently labeled on the N-terminus with 5-carboxyfluorescein) using the Caliper LabChip® technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (Ki), compounds were diluted serially in DMSO and added to 50 μL kinase reactions containing purified enzyme (1.5 nM JAK1, or 0.2 nM JAK2), 100 mM HEPES buffer (pH 7.2), 0.015% Brij-35, 1.5 μM peptide substrate, ATP (25 μM), 10 mM MgCl2, 4 mM DTT at a final DMSO concentration of 2%. Reactions were incubated at 22° C. in 384-well polypropylene microtiter plates for 30 minutes and then stopped by addition of 25 μL of an EDTA containing solution (100 mM HEPES buffer (pH 7.2), 0.015% Brij-35, 150 mM EDTA), resulting in a final EDTA concentration of 50 mM. After termination of the kinase reaction, the proportion of phosphorylated product was determined as a fraction of total peptide substrate using the Caliper LabChip® 3000 according to the manufacturer's specifications. Ki values were then determined using the Morrison tight binding model.
Measurement: Ki = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 396.84, ALogP 3.28, HBA 7, HBD 1, PSA 86.86, QED 0.57
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIKey: QAPTWHXHEYAIKG-RCOXNQKVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human HT1080 cell membrane assessed as inhibition of [125I]MIP1beta-binding incubated for 4 to 6 hrs by topcount assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 506.57, ALogP 3.48, HBA 6, HBD 3, PSA 99.25, QED 0.57
Compound (SMILES): NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)[nH]1)c1nc(CO)cs1
InChIKey: OMWAMYWJWGYZEG-HNNXBMFYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase incubated for 2 hrs by colorimetric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 410.42, ALogP 3.08, HBA 5, HBD 4, PSA 104.03, QED 0.5
Compound (SMILES): O=c1ccoc2ccc(OCCCN3CCOCC3)cc12
InChIKey: NZDIHDNMUCUHGB-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of (+)-[3H]DTG from sigma 2 receptor in SPRD rat liver membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.33, ALogP 1.89, HBA 5, HBD 0, PSA 51.91, QED 0.79
Compound (SMILES): CCS(=O)(=O)N1CC(n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3n2)C1
InChIKey: BXRSHPLJLHEUPU-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP-1 cells by cell based anti-inflammatory assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 511.53, ALogP 3.14, HBA 7, HBD 2, PSA 117.42, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cc1
InChIKey: CGWPUJBNBZHNQO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 517.61, ALogP 2.16, HBA 10, HBD 3, PSA 151.57, QED 0.2