lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)c2[nH]1
InChIKey: VYGTUYMZWMJCNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 449.41, ALogP 4.47, HBA 4, HBD 3, PSA 104.05, QED 0.42
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4cccc(OC(F)(F)F)c4)c3)c2[nH]1
InChIKey: OLRYXRZPIMVSFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 465.41, ALogP 4.35, HBA 5, HBD 3, PSA 113.28, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(-c2ccccc2)n1
InChIKey: GLDPXWNDIUPOHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 467.53, ALogP 5.38, HBA 5, HBD 3, PSA 104.8, QED 0.32
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)c2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)cc1
InChIKey: LBXAMVYVKDHJBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 481.56, ALogP 5.69, HBA 5, HBD 3, PSA 104.8, QED 0.3
Compound (SMILES): Cc1ccc(-n2nc(C(F)(F)F)cc2NC(=O)c2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)cc1
InChIKey: DOOHEZACSGBMDC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 493.45, ALogP 5.41, HBA 5, HBD 3, PSA 104.8, QED 0.3
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(Cc4cccc(OC(F)(F)F)c4)c3)c2[nH]1
InChIKey: BYSASSLHMUBEAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.36, ALogP 5.14, HBA 3, HBD 2, PSA 67.11, QED 0.49
Compound (SMILES): NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]c(=O)[nH]c23)CC1
InChIKey: VOFMVALFVCCIBZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKB in human U87MG cells assessed as GSK3-beta phosphorylation by ELISA
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 401.86, ALogP 0.91, HBA 6, HBD 4, PSA 132.79, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(CC2(N)CCN(c3ccnc4[nH]ncc34)CC2)cc1
InChIKey: ZSPYHLIIAPFXSZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKB in human U87MG cells assessed as GSK3-beta phosphorylation by ELISA
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 363.51, ALogP 3.8, HBA 4, HBD 2, PSA 70.83, QED 0.74
Compound (SMILES): CC(C)OC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIKey: PGQNLABOVUNFPI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 501.6, ALogP 6.11, HBA 5, HBD 2, PSA 92.7, QED 0.3
Compound (SMILES): NC(=O)c1ccc2nc(-c3ccc(Oc4ccc(F)cc4)cc3)sc2c1
InChIKey: FQBCDMZKEPXERC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis anthrax lethal factor by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.4, ALogP 4.99, HBA 4, HBD 1, PSA 65.21, QED 0.55
Compound (SMILES): NCCNc1ccc(Oc2ccc(-c3nc4ccc(C5=NCCN5)cc4s3)cc2)cc1
InChIKey: RQDBGTJEKDXXGV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis anthrax lethal factor by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.55, ALogP 4.48, HBA 7, HBD 3, PSA 84.56, QED 0.4
Compound (SMILES): CCOc1ccc(C(Nc2cccnc2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: RDJCCPWITAIICC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 405.89, ALogP 5.59, HBA 5, HBD 2, PSA 67.27, QED 0.44
Compound (SMILES): NCCCCCCCNCCCCCCCNC(=O)c1cc(CCC(=O)NO)c(CCC(O)(c2ccccc2)c2ccccc2)[nH]1
InChIKey: LZMQBRWLXTUHPE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 633.88, ALogP 5.5, HBA 6, HBD 7, PSA 152.5, QED 0.04
Compound (SMILES): C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: UIARLYUEJFELEN-LROUJFHJSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding constant for CDK4-cyclinD3 kinase domain
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 439.47, ALogP 3.47, HBA 6, HBD 3, PSA 88.65, QED 0.37
Compound (SMILES): Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1Cc1cccc(Cl)c1
InChIKey: YZTUSPHKCBTOSQ-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 427.95, ALogP 5.8, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1Cc1cccc(C(F)(F)F)c1
InChIKey: DLMXCAVYRXOLRT-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 461.51, ALogP 6.16, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1Cc1ccc(Cl)cc1
InChIKey: FADNAZBPTQVMPQ-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.95, ALogP 5.8, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1Cc1ccc(C(F)(F)F)cc1
InChIKey: DOTIWNYTQPDMBR-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki = 1194 nM (pChEMBL 5.920000076293945)
Descriptors: MW 461.51, ALogP 6.16, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CC[C@@H](N)C3)ccc21
InChIKey: JRLYNJLTUMIKJZ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human 5HT2B receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 406.51, ALogP 3.1, HBA 6, HBD 1, PSA 81.22, QED 0.57
Compound (SMILES): CC(C)n1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CC[C@@H](N)C3)ccc21
InChIKey: QNVKMRYWPVDPHU-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human 5HT2B receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 434.57, ALogP 4.14, HBA 6, HBD 1, PSA 81.22, QED 0.52
Compound (SMILES): CC(C)Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CC[C@@H](N)C3)ccc21
InChIKey: UGOLTQIWMDMFNL-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human 5HT2B receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 448.59, ALogP 4.22, HBA 6, HBD 1, PSA 81.22, QED 0.49
Compound (SMILES): Cn1nc2ccc(N3CC[C@@H](N)C3)cc2c1S(=O)(=O)c1cccc2ccccc12
InChIKey: AUNJSZUSKBJRIJ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human 5HT2B receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 406.51, ALogP 3.1, HBA 6, HBD 1, PSA 81.22, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CNCc1ccccc1O)CC(=O)O
InChIKey: AOPITLRPPVSGCD-SZJUTTIESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 548.64, ALogP 2.55, HBA 6, HBD 6, PSA 156.86, QED 0.19
Compound (SMILES): CCN(CC)CCCCCOc1ccc2c(c1)CC/C(=C\c1ccc(CN(C)Cc3ccccc3)cc1)C2=O
InChIKey: AQOBTKMEQOANSS-FEZSWGLMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 524.75, ALogP 7.42, HBA 4, HBD 0, PSA 32.78, QED 0.16
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(/C=C2\CCc3cc(OCCCCCN4CCCCC4)ccc3C2=O)cc1
InChIKey: YEUHJVFRRWHHMS-INKHBPHZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 536.76, ALogP 7.57, HBA 4, HBD 0, PSA 32.78, QED 0.18
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(C3CCCCC3)C(=O)C(Cc3ccccc3)C2=O)C(C)C)cc1
InChIKey: STKWHFCTVARGLF-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 503.64, ALogP 4.77, HBA 4, HBD 0, PSA 70.16, QED 0.49
Compound (SMILES): CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2n[nH]c3ccccc23)C1=O)c1ccc(N2CCOCC2)cc1
InChIKey: SMQNEHDHBSQJON-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 592.7, ALogP 4.35, HBA 6, HBD 1, PSA 102.08, QED 0.31
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(C3CCCCC3)C(=O)C(Cc3n[nH]c4ccccc34)C2=O)C(C)C)cc1
InChIKey: KKQIWKODOXXCJI-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 543.67, ALogP 4.65, HBA 5, HBD 1, PSA 98.84, QED 0.42
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(Cc3cccs3)C(=O)C(Cc3n[nH]c4ccccc34)(OC)C2=O)C(C)C)cc1
InChIKey: YINXUGPZVQSKQV-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 587.7, ALogP 4.34, HBA 7, HBD 1, PSA 108.07, QED 0.28
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(Cc3ccccc3)C(=O)C(Cc3n[nH]c4ccccc34)C2=O)C(C)C)cc1
InChIKey: AOCBNSDOVIQENU-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 551.65, ALogP 4.51, HBA 5, HBD 1, PSA 98.84, QED 0.31
Compound (SMILES): CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2n[nH]c3ccccc23)C1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: RKCGKGZDKXIAPI-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 591.59, ALogP 5.41, HBA 5, HBD 1, PSA 98.84, QED 0.28
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(c3ccccc3)C(=O)C(Cc3n[nH]c4ccccc34)(OC)C2=O)C(C)C)cc1
InChIKey: LAGRAGJZLSWLKI-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 567.65, ALogP 4.29, HBA 6, HBD 1, PSA 108.07, QED 0.3
Compound (SMILES): O=C(CN1C=CN(c2ccccc2)C(=O)C(Cc2n[nH]c3ccccc23)C1=O)CP(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: UVSHWKRQDMGGAD-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 620.6, ALogP 5.99, HBA 7, HBD 1, PSA 121.9, QED 0.14
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(c3ccccc3)C(=O)C(Cc3nn(C)c4ccccc34)C2=O)C(C)C)cc1
InChIKey: YXQLOHYTKQLTJV-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 551.65, ALogP 4.53, HBA 6, HBD 0, PSA 87.98, QED 0.3
Compound (SMILES): CCn1nc(CC2(OC)C(=O)N(CC(=O)N(c3ccc(OC)cc3)C(C)C)C=CN(c3ccccc3)C2=O)c2ccccc21
InChIKey: FFWIQHGRRNUGOH-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 595.7, ALogP 4.78, HBA 7, HBD 0, PSA 97.21, QED 0.24
Compound (SMILES): O=C(CN1C=CN(c2ccccc2)C(=O)C(Cc2n[nH]c3ccccc23)C1=O)CP(=O)(O)Oc1ccccc1
InChIKey: DXZTZNNCHFMHHH-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 544.5, ALogP 3.9, HBA 6, HBD 2, PSA 132.9, QED 0.24
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc3ccccc3c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: CNRIQWRNOWTUBN-UHFFFAOYSA-M
Target: Ectonucleoside triphosphate diphosphohydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35795
Assay: Inhibition of rat NTPDase2 expressed in CHO cells using ATP as substrate incubated for 10 mins by UV absorbance method
Measurement: Ki = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 444.47, ALogP 4.19, HBA 6, HBD 3, PSA 126.56, QED 0.28
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4ccccc4)c3)c2[nH]1
InChIKey: NMEXSFUPMAPOEA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 381.41, ALogP 3.45, HBA 4, HBD 3, PSA 104.05, QED 0.49
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: ORZMVLZHBVHGDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 447.8, ALogP 5.57, HBA 3, HBD 3, PSA 86.98, QED 0.38
Compound (SMILES): Cc1ccc(Oc2cccc3[nH]c(=O)[nH]c23)cc1NC(=O)c1cccc(OC(F)(F)F)c1
InChIKey: NHRBNQIZLLAJSM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.38, ALogP 5.11, HBA 4, HBD 3, PSA 96.21, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(OC(F)(F)F)c2)cc1Oc1cccc2[nH]c(=O)[nH]c12
InChIKey: PBJLOIPTAUEAOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.38, ALogP 5.11, HBA 4, HBD 3, PSA 96.21, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2cccc(OC(F)(F)F)c2)cccc1Oc1cccc2[nH]c(=O)[nH]c12
InChIKey: OKLYULRKCDNCCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.38, ALogP 5.11, HBA 4, HBD 3, PSA 96.21, QED 0.4
Compound (SMILES): O=C(Nc1cc(Oc2cccc3[nH]c(=O)[nH]c23)ccc1Cl)c1cccc(OC(F)(F)F)c1
InChIKey: UWERFBMELUFIDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 463.8, ALogP 5.45, HBA 4, HBD 3, PSA 96.21, QED 0.37
Compound (SMILES): CC(C)OC(=O)c1c(-c2ccc(-c3ccc(Cl)cc3)cc2)csc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIKey: OATVBPXSEYWMNJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.05, ALogP 6.76, HBA 5, HBD 2, PSA 92.7, QED 0.26
Compound (SMILES): Cc1cc2nc(NCCCO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C
InChIKey: CYCGGKILBWERDJ-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 465.64, ALogP 5.63, HBA 6, HBD 3, PSA 87.38, QED 0.31
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
InChIKey: LOGJQOUIVKBFGH-YBEGLDIGSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 371.46, ALogP 2.64, HBA 3, HBD 2, PSA 82.27, QED 0.81
Compound (SMILES): Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1cccc(C(F)(F)F)c1
InChIKey: FFFKIGGQAODEPS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 29142 nM (pChEMBL 4.534999847412109)
Descriptors: MW 473.52, ALogP 6.09, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1
InChIKey: QJZQFVRFJCGDKF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 473.52, ALogP 6.09, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): Cc1sc(C)c(C(=O)NC2(c3ccc(-c4nn[nH]n4)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1
InChIKey: FMLJGBDOSCBJBZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 29034 nM (pChEMBL 4.5370001792907715)
Descriptors: MW 497.55, ALogP 5.57, HBA 5, HBD 2, PSA 83.56, QED 0.36
Compound (SMILES): C[C@@H](NC(=O)c1c(Cl)sc(Cl)c1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: YQUNVWHOTJLOLI-LLVKDONJSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 468.79, ALogP 6.49, HBA 3, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): CC(C)n1nc2ccc(N3CC[C@@H](N)C3)cc2c1S(=O)(=O)c1cccc2ccccc12
InChIKey: ZJUNSPZQENPTOE-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human 5HT2B receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 434.57, ALogP 4.14, HBA 6, HBD 1, PSA 81.22, QED 0.52
Compound (SMILES): CC(C)Cn1nc2ccc(N3CC[C@@H](N)C3)cc2c1S(=O)(=O)c1cccc2ccccc12
InChIKey: GNHBLPQCXVRFDT-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human 5HT2B receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 448.59, ALogP 4.22, HBA 6, HBD 1, PSA 81.22, QED 0.49
Compound (SMILES): CC(C)N(C(=O)CN1C=CN(C)C(=O)C(Cc2n[nH]c3cc(F)ccc23)C1=O)c1ccc(F)cc1
InChIKey: OGIZWUHTFWKBOP-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 481.5, ALogP 3.21, HBA 4, HBD 1, PSA 89.61, QED 0.55
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: DSYSALVZZZNDFY-IOSLPCCCSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at G-protein coupled P2Y1 receptor expressed in human 1321N1 cells assessed as increase in calcium by Fura2 assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 551.3, ALogP -0.8, HBA 14, HBD 7, PSA 269.9, QED 0.11
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc3cc4ccccc4cc3c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: YFKPIPRCPCDQAK-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in astrocytoma cells assessed as inhibition of intracellular calcium mobilization
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 494.53, ALogP 5.34, HBA 6, HBD 3, PSA 126.56, QED 0.17
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(Br)c1
InChIKey: OBXNSUXPNPNSNM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 424.25, ALogP 4.66, HBA 3, HBD 3, PSA 86.98, QED 0.45
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1ccccc1
InChIKey: HWHMWMCLCOSYFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.36, ALogP 3.9, HBA 3, HBD 3, PSA 86.98, QED 0.52
Compound (SMILES): O=C(Nc1cc(Oc2cccc3[nH]c(=O)[nH]c23)c(Cl)cc1Cl)c1cccc(OC(F)(F)F)c1
InChIKey: NZCBMTZWCOBWME-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 498.24, ALogP 6.11, HBA 4, HBD 3, PSA 96.21, QED 0.31
Compound (SMILES): O=C(Nc1cc(Cl)cc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(OC(F)(F)F)c1
InChIKey: TUILKRHZBUDDMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 463.8, ALogP 5.45, HBA 4, HBD 3, PSA 96.21, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)c2cccc(OC(F)(F)F)c2)cc1Oc1cccc2[nH]c(=O)[nH]c12
InChIKey: MXKWLXQIJWVMIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 459.38, ALogP 4.81, HBA 5, HBD 3, PSA 105.44, QED 0.38
Compound (SMILES): COc1cc(NC(=O)c2cccc(OC(F)(F)F)c2)cc(Oc2cccc3[nH]c(=O)[nH]c23)c1
InChIKey: ASLZGBXBAIETNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 459.38, ALogP 4.81, HBA 5, HBD 3, PSA 105.44, QED 0.38
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3ccc(F)c(Cl)c3)cc2)csc1NC(=O)c1ccccc1C(=O)O
InChIKey: CPAIZRZTFRDJHV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 523.97, ALogP 7, HBA 5, HBD 2, PSA 92.7, QED 0.25
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cl)sc(Cl)c2Cc2cccc(Cl)c2)cc1
InChIKey: BGASCMMYJZPCSS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 454.76, ALogP 5.93, HBA 3, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)ccc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIKey: MWBNCZHVEXULBD-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.83, ALogP 5.46, HBA 3, HBD 2, PSA 75.63, QED 0.56
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
InChIKey: SOJGGYHOKDQKJS-FRSCJGFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 641.77, ALogP -0.56, HBA 7, HBD 1, PSA 164.95, QED 0.41
Compound (SMILES): O=C1Cc2cnc3ccnn3c2-c2ccccc2N1
InChIKey: GHQLQRRRVXWIFQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.26, ALogP 1.89, HBA 4, HBD 1, PSA 59.29, QED 0.66
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cc(F)cc(N2CCOCC2)c1
InChIKey: OUAOHMKOQJWVGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 448.45, ALogP 3.88, HBA 5, HBD 3, PSA 99.45, QED 0.43
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1
InChIKey: NCIJENIIDWWRGV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 378.36, ALogP 4.43, HBA 3, HBD 4, PSA 99.01, QED 0.42
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)Nc1ccc(F)c(F)c1
InChIKey: QBFIBXTUPLTYFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 396.35, ALogP 4.57, HBA 3, HBD 4, PSA 99.01, QED 0.41
Compound (SMILES): O=C(Nc1cc(F)cc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(OC(F)(F)F)c1
InChIKey: CDKGIWPJBVQWJK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 447.34, ALogP 4.94, HBA 4, HBD 3, PSA 96.21, QED 0.38
Compound (SMILES): O=C(Nc1cc(Oc2cccc3[nH]c(=O)[nH]c23)c(F)cc1F)c1cccc(OC(F)(F)F)c1
InChIKey: CYFJNJBSYJWWOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 465.33, ALogP 5.08, HBA 4, HBD 3, PSA 96.21, QED 0.36
Compound (SMILES): O=C(Nc1cc(Oc2cccc3[nH]c(=O)[nH]c23)c(F)c(F)c1F)c1cccc(OC(F)(F)F)c1
InChIKey: VVYFYJMXONNWBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 483.32, ALogP 5.22, HBA 4, HBD 3, PSA 96.21, QED 0.27
Compound (SMILES): CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: HPLNQCPCUACXLM-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL (unknown origin) assessed as inhibition constant by competitive fluorescence polarization assay
Measurement: Ki <= 1 nM (pChEMBL 9)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): N#Cc1c(-c2ccc3c(c2)OCO3)cc(-c2ccccc2O)[nH]c1=O
InChIKey: YYGAJCRLZTWLGE-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL (unknown origin)
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 332.32, ALogP 3.01, HBA 5, HBD 2, PSA 95.34, QED 0.75
Compound (SMILES): CCCOCCn1c(=O)c(N2CCNCC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: QZRFBQWPAKTWDH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 assessed as reduction in conversion of [3H]cGMP to [3H]GMP after 2 hr by scintillation proximity assay
Measurement: IC50 = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 424.51, ALogP 1.7, HBA 9, HBD 1, PSA 94.4, QED 0.55
Compound (SMILES): CCCOCCn1c(=O)c(N2CCN(CC)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: YIDUAHHKCUXUPG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 assessed as reduction in conversion of [3H]cGMP to [3H]GMP after 2 hr by scintillation proximity assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 452.56, ALogP 2.43, HBA 9, HBD 0, PSA 85.61, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: DOTUNKPRWZJBPQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 398.49, ALogP 5.6, HBA 4, HBD 1, PSA 59.06, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: JIEWCPLESIGUCY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 462.55, ALogP 4.7, HBA 6, HBD 1, PSA 93.2, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: CMQAWVFVROPQLX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 398.49, ALogP 5.6, HBA 4, HBD 1, PSA 59.06, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccc(Cl)cc3)s2)cc1
InChIKey: VIFNFZUIGYFVAV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 432.93, ALogP 6.26, HBA 4, HBD 1, PSA 59.06, QED 0.38
Compound (SMILES): CCCOCCn1c(=O)c(N2CCN(CCO)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: MNLNAGRCHNMKKJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 assessed as reduction in conversion of [3H]cGMP to [3H]GMP after 2 hr by scintillation proximity assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 468.56, ALogP 1.4, HBA 10, HBD 1, PSA 105.84, QED 0.44
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccco1
InChIKey: IKMNLKQUUGRBCM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 374.42, ALogP 4.89, HBA 5, HBD 1, PSA 72.2, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1)c1ccco1
InChIKey: MLQXWMXBRZGYCZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 408.87, ALogP 5.54, HBA 5, HBD 1, PSA 72.2, QED 0.44
Compound (SMILES): CCCOCCn1c(=O)c(N2CCN(C[C@@H](C)O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: JWZQBERYCMZHJF-GOSISDBHSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 assessed as reduction in conversion of [3H]cGMP to [3H]GMP after 2 hr by scintillation proximity assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 482.59, ALogP 1.79, HBA 10, HBD 1, PSA 105.84, QED 0.43
Compound (SMILES): CCCOCCn1c(=O)c(N2CCN([C@@H](C)[C@@H](C)O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: ZZHCAPMRVHYZMC-RBUKOAKNSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 assessed as reduction in conversion of [3H]cGMP to [3H]GMP after 2 hr by scintillation proximity assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 496.61, ALogP 2.18, HBA 10, HBD 1, PSA 105.84, QED 0.42
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@]1(C)N2C
InChIKey: ZVPJJAMHJWQHGT-JKSUJKDBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuchE (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 289.38, ALogP 2.16, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): NC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: ZIXAQGHVCPYMBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by modified Ellman's spectrophotometric method
Measurement: Ki = 89300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 242.3, ALogP 3.37, HBA 2, HBD 1, PSA 46.33, QED 0.77
Compound (SMILES): CN1CCN(c2nc(NCCS(=O)(=O)Nc3ccccc3)c3cc(Cl)ccc3n2)CC1
InChIKey: NZJWHALWWHWBKF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inverse agonist activity at human histamine H4 receptor expressed in HEK293T cells by CRE-beta-galactosidase assay
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 460.99, ALogP 2.89, HBA 7, HBD 2, PSA 90.46, QED 0.56
Compound (SMILES): CNC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: VBZPZJCWSNLVCY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by modified Ellman's spectrophotometric method
Measurement: Ki = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 256.33, ALogP 3.63, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CCNC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: DVMSICPLFFAWJD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 270.36, ALogP 4.02, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCCNC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: TXVPEBSUCSHOGV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.38, ALogP 4.41, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC(C)(C)NC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: VEHORJYPKNVWKA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 298.41, ALogP 4.8, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): NNC(=O)c1cc2ccccc2cc1NS(=O)(=O)c1ccccc1
InChIKey: NBSWNEYEAADJGQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.39, ALogP 2.24, HBA 4, HBD 3, PSA 101.29, QED 0.38
Compound (SMILES): CN1CCN(c2nc(NCCS(N)(=O)=O)c3cc(Cl)ccc3n2)CC1
InChIKey: OHDSUJXVSILWRG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inverse agonist activity at human histamine H4 receptor expressed in HEK293T cells by CRE-beta-galactosidase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 384.89, ALogP 0.74, HBA 7, HBD 2, PSA 104.45, QED 0.78
Compound (SMILES): CO[P@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1
InChIKey: OMPQJMDGDAAXPE-NPMWZIQKSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.14, ALogP 1.23, HBA 6, HBD 0, PSA 71.06, QED 0.5
Compound (SMILES): CO[P@@]1(=O)CC[C@H]2COC(=O)C2=C(C)O1
InChIKey: JBANMOPKOHITOL-ZIDLFYJRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as equilibrium binding by modified Ellman's spectrophotometric method
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 232.17, ALogP 1.69, HBA 5, HBD 0, PSA 61.83, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)OP(=O)(OC)CCC1
InChIKey: GYEHUGPUFOMJON-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as equilibrium binding by modified Ellman's spectrophotometric method
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 234.19, ALogP 2.08, HBA 5, HBD 0, PSA 61.83, QED 0.54
Compound (SMILES): C/C=C1/CN2[C@@H]3C[C@@]45c6ccccc6N[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1ccc(OC)c(OC)c1)C(=O)OC
InChIKey: NPAPHJSGCRCHBM-UMLFCLJTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of alpha-D-[U-14C]glucopyranoside uptake at human SGLT2 expressed in african green monkey COS1 cells after 30 mins by liquid scintillation counting
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 532.59, ALogP 3.49, HBA 9, HBD 1, PSA 95.56, QED 0.44
Compound (SMILES): C/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)ccc6N[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC
InChIKey: JIBNKPQBEIZZCU-DYWXBFQLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of alpha-D-[U-14C]glucopyranoside uptake at human SGLT2 expressed in african green monkey COS1 cells after 30 mins by liquid scintillation counting
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 592.65, ALogP 3.51, HBA 11, HBD 1, PSA 114.02, QED 0.36
Compound (SMILES): C/C=C1\CN2[C@@H]3C[C@@]45c6ccccc6N[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC
InChIKey: CLCDMQIWPVOTMQ-RKJOYVLNSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of alpha-D-[U-14C]glucopyranoside uptake at human SGLT2 expressed in african green monkey COS1 cells after 30 mins by liquid scintillation counting
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 562.62, ALogP 3.5, HBA 10, HBD 1, PSA 104.79, QED 0.4
Compound (SMILES): C/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1ccc(OC)c(OC)c1)C(=O)OC
InChIKey: DTINADCHYFZWSG-BUVDGYSPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of alpha-D-[U-14C]glucopyranoside uptake at human SGLT2 expressed in african green monkey COS1 cells after 30 mins by liquid scintillation counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 576.65, ALogP 3.52, HBA 10, HBD 0, PSA 96, QED 0.36
Compound (SMILES): O=C(NCCc1ccccc1)N1c2ccccc2Sc2ccccc21
InChIKey: WGZJNOARAAPYBY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.46, ALogP 5.24, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CCN(CC)C(=O)N1c2ccccc2Sc2ccccc21
InChIKey: VZWXJPGNJLOWRM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.41, ALogP 4.75, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CCOP(=O)(OCC)C(F)(F)CCCCCc1c[nH]c2c(=O)[nH]c(N)nc12
InChIKey: GYXAXLLQFNASIO-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human erythrocyte PNP assessed as inhibition of 25 uM 7-methylguanosine phosphorolysis by spectrophotometry in presence of 1 mM inorganic phosphate
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 406.37, ALogP 3.8, HBA 6, HBD 3, PSA 123.09, QED 0.39
Compound (SMILES): CCOP(=O)(OCC)C(F)(F)CCCCCCc1c[nH]c2c(=O)[nH]c(N)nc12
InChIKey: YQNJUMKKHIZTJF-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human erythrocyte PNP assessed as inhibition of 25 uM 7-methylguanosine phosphorolysis by spectrophotometry in presence of 1 mM inorganic phosphate
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 420.4, ALogP 4.19, HBA 6, HBD 3, PSA 123.09, QED 0.35
Compound (SMILES): CCOP(=O)(OCC)C(F)(F)CCCCCCCc1c[nH]c2c(=O)[nH]c(N)nc12
InChIKey: ZZPPPMLAIPJXSY-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human erythrocyte PNP assessed as inhibition of 7-methylguanosine phosphorolysis after 50 mins by spectrophotometry in presence of 1 mM inorganic phosphate
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 434.42, ALogP 4.58, HBA 6, HBD 3, PSA 123.09, QED 0.31
Compound (SMILES): C=CCCCCCCCCCCOCCOCCOCCOCCOc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: VVFSRAIHBDLLMD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cell membrane
Measurement: Ki = 4.16 nM (pChEMBL 8.380000114440918)
Descriptors: MW 614.78, ALogP 4.77, HBA 10, HBD 1, PSA 118.83, QED 0.11
Compound (SMILES): COc1cc(Br)cc(/C=C2\SC(=O)NC2=O)c1O
InChIKey: LRQZMRHGRBHVRW-BAQGIRSFSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.16, ALogP 2.49, HBA 5, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CCOc1ccc(/C=C2/SC(=O)NC2=O)cc1OC
InChIKey: MAMNNWYEJUTSDJ-YRNVUSSQSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.32, ALogP 2.42, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S1
InChIKey: JXQAMMMVMMJMHJ-GHXNOFRVSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 316.29, ALogP 3.18, HBA 6, HBD 1, PSA 102.45, QED 0.53
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(Cl)c(Cl)c2)S1
InChIKey: DKZRDZSTKOFPLQ-XBXARRHUSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.13, ALogP 3.32, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(Cl)cc2Cl)S1
InChIKey: XUOVOGTZQNQWFV-BAQGIRSFSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.13, ALogP 3.32, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): O=C(N1CCOCC1)N1c2ccccc2Sc2ccccc21
InChIKey: PWLGMYUBQYNSQV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.39, ALogP 3.74, HBA 3, HBD 0, PSA 32.78, QED 0.74