lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=S)N/N=C/c1ccc(O[C@@H]2OC[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIKey: HTXSWHOZQNLKBQ-WJLQVOCJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 46430 nM (pChEMBL 4.329999923706055)
Descriptors: MW 639.69, ALogP 4.27, HBA 10, HBD 2, PSA 147.77, QED 0.08
Compound (SMILES): NC(=O)N/N=C/c1ccc(O[C@@H]2OC[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIKey: NFCXGXMRZPBKKT-WJLQVOCJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 623.62, ALogP 4.1, HBA 10, HBD 2, PSA 164.84, QED 0.11
Compound (SMILES): O=C(O[C@H]1[C@H](Oc2ccc(/C=N/O)cc2)OC[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIKey: VANSWGFGJKCYHC-HKWVRCECSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 12550 nM (pChEMBL 4.900000095367432)
Descriptors: MW 581.58, ALogP 4.91, HBA 10, HBD 1, PSA 129.95, QED 0.1
Compound (SMILES): CO/N=C\c1ccc(O[C@@H]2OC[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIKey: HITZNFPIXVOIKB-AEUSAGJUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 595.6, ALogP 5.08, HBA 10, HBD 0, PSA 118.95, QED 0.11
Compound (SMILES): Cc1ccc(N2C(=O)CS/C2=N\N=C/c2cn(-c3ccc(S(=O)(=O)/N=C/N(C)C)cc3)nc2-c2ccccc2)cc1
InChIKey: OCONDAUZMGJVHB-KZMAYGFYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 585.72, ALogP 4.6, HBA 8, HBD 0, PSA 112.59, QED 0.17
Compound (SMILES): CN(C)/C=N/S(=O)(=O)c1ccc(-n2cc(/C=N\N=C3/SCC(=O)N3c3ccc(Cl)cc3)c(-c3ccccc3)n2)cc1
InChIKey: ZOIFEYWRVOGYAD-LAQXCBALSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 606.13, ALogP 4.94, HBA 8, HBD 0, PSA 112.59, QED 0.16
Compound (SMILES): Cc1ccc(-n2c(-c3ccc(Br)cc3)cs/c2=N\N=C/c2cn(-c3ccc(S(=O)(=O)/N=C/N(C)C)cc3)nc2-c2ccccc2)cc1
InChIKey: SLRUKOOLECYYPS-SUOUTXFWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human platelet COX1
Measurement: IC50 = 96250 nM (pChEMBL 4.019999980926514)
Descriptors: MW 724.71, ALogP 7.34, HBA 8, HBD 0, PSA 97.21, QED 0.09
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21
InChIKey: HCAWPGARWVBULJ-IRXDYDNUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain Cb1 receptor
Measurement: Ki = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 314.47, ALogP 5.74, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): c1ccc(Cc2noc(-c3cn(CCN4CCOCC4)c4ccccc34)n2)cc1
InChIKey: JCDROPVAEVESRD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]WIN-55212-2 from CB2 receptor in Sprague-Dawley rat spleen membrane
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 388.47, ALogP 3.61, HBA 6, HBD 0, PSA 56.32, QED 0.51
Compound (SMILES): c1ccc(-c2noc(-c3cn(CCN4CCOCC4)c4ccccc34)n2)cc1
InChIKey: ROVLEDBBPHYZHH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in Sprague-Dawley rat cerebellum membrane
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 374.44, ALogP 3.69, HBA 6, HBD 0, PSA 56.32, QED 0.53
Compound (SMILES): c1ccc(-c2ccc(-c3noc(-c4cn(CCN5CCOCC5)c5ccccc45)n3)cc2)cc1
InChIKey: PCEQBWZVPPASSA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in Sprague-Dawley rat cerebellum membrane
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 450.54, ALogP 5.36, HBA 6, HBD 0, PSA 56.32, QED 0.35
Compound (SMILES): OCCO
InChIKey: LYCAIKOWRPUZTN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 62.07, ALogP -1.03, HBA 2, HBD 2, PSA 40.46, QED 0.41
Compound (SMILES): O=C(NC(=S)Nc1nc(Cl)cc(Cl)n1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: HGZUYHXMZAQXGS-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 438.25, ALogP 4.08, HBA 7, HBD 2, PSA 123.19, QED 0.27
Compound (SMILES): Cc1cc(C)nc(NC(=S)NC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)n1
InChIKey: NQAVCWZRMPCFGK-POHAHGRESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 406.86, ALogP 3.86, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): Cc1cc(C)nc(NC(=S)NC(=O)c2ccc(Cl)cc2F)n1
InChIKey: LBPGLZSIZIYBKZ-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 338.8, ALogP 3.01, HBA 4, HBD 2, PSA 66.91, QED 0.82
Compound (SMILES): COc1cc(Cl)nc(NC(=S)NC(=O)c2ccc(Cl)cc2F)n1
InChIKey: AEKULRJZMUXJPW-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 375.21, ALogP 3.06, HBA 5, HBD 2, PSA 76.14, QED 0.63
Compound (SMILES): COc1cc(OC)nc(NC(=S)NC(=O)COc2ccc(Cl)cc2Cl)n1
InChIKey: JBMOITFSAHJIGR-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 417.27, ALogP 2.69, HBA 7, HBD 2, PSA 94.6, QED 0.69
Compound (SMILES): O=C1NC(=O)c2c1c1c(c3c2[nH]c2ccccc23)CNC1=O
InChIKey: NRIDBTXFHJLRKK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 291.27, ALogP 1.45, HBA 3, HBD 3, PSA 91.06, QED 0.55
Compound (SMILES): CCOC(=O)c1cc2c(c3c1[nH]c1ccccc13)C(=O)NC2=O
InChIKey: LRYMJPZVOLYMPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 308.29, ALogP 2.38, HBA 4, HBD 2, PSA 88.26, QED 0.56
Compound (SMILES): CCOC(=O)c1cc2c(c3c1[nH]c1ccccc13)C(=O)N(CO)C2=O
InChIKey: WNGIYAAKRIWPKZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 338.32, ALogP 2.04, HBA 5, HBD 2, PSA 99.7, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)NC(=S)NC(=O)[C@@H]1[C@H](/C=C(\Cl)C(F)(F)F)C1(C)C
InChIKey: DTMMRFMBPZOSGG-BAHSTFSOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 399.87, ALogP 3.44, HBA 3, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)NC(=S)NC(=O)[C@H]1[C@H](C=C(Cl)Cl)C1(C)C
InChIKey: RETQUNDTWBSXKR-IONNQARKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 366.31, ALogP 3.08, HBA 3, HBD 3, PSA 70.23, QED 0.66
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc(O)c1O
InChIKey: UKCODVXNYJFPIN-OMKLEDIQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ram seminal vesicle COX1 assessed as reduction in PGE2 formation pre-incubated for 5 mins before arachidonic acid addition and measured after 20 mins by ELISA
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 454.52, ALogP 5.46, HBA 7, HBD 4, PSA 116.45, QED 0.32
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc(OC)c1O
InChIKey: UPBJEHBYZUPVDF-JUALLIRVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-pNA as substrate measured after 30 mins by spectrometric method
Measurement: IC50 = 71300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 468.55, ALogP 5.76, HBA 7, HBD 3, PSA 105.45, QED 0.42
Compound (SMILES): CCOC(=O)c1c2c(n3ccccc13)C(=O)c1cccnc1C2=O
InChIKey: VEWSNJOFIXAIAH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in N'-formlylkynurenine formation using D-Tryptophan as substrate in presence of aspartate and methylene blue
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 320.3, ALogP 2.29, HBA 6, HBD 0, PSA 77.74, QED 0.53
Compound (SMILES): COc1cc([C@H]2Oc3cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)ccc1O
InChIKey: YHOYRZLJSAAOGW-WFQOKMFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE assessed as acetylthiocholine iodide hydrolysis after 10 mins preincubation by spectrophotometry
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 454.52, ALogP 4.72, HBA 7, HBD 4, PSA 116.45, QED 0.45
Compound (SMILES): CCOC(=O)c1c2c(n3ccccc13)C(=O)c1ccccc1C2=O
InChIKey: RCDIUAFMNCXJRV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.32, ALogP 2.89, HBA 5, HBD 0, PSA 64.85, QED 0.53
Compound (SMILES): COc1cc2c(cc1Br)OCCC(N)C2
InChIKey: NVIUTKUAJYDPRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain by liquid scintillation spectroscopy
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 272.14, ALogP 2.11, HBA 3, HBD 1, PSA 44.48, QED 0.85
Compound (SMILES): CSc1c2c(c(CC(C)N)c3c1OCC3)CCO2
InChIKey: QFWFDIPLJVMAFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]MDL100907 from 5HT2A receptor in Sprague-Dawley rat brain by liquid scintillation spectroscopy
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 265.38, ALogP 2.17, HBA 4, HBD 1, PSA 44.48, QED 0.85
Compound (SMILES): COc1cc(CCN)cc(OC)c1OCCc1ccccc1
InChIKey: FKXBCTFKCKEDNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain by liquid scintillation spectroscopy
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 301.39, ALogP 2.83, HBA 4, HBD 1, PSA 53.71, QED 0.81
Compound (SMILES): CSc1cc(CC(C)N)c(SC)cc1C
InChIKey: XFCQINWERPNOHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain by liquid scintillation spectroscopy
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 241.43, ALogP 3.33, HBA 3, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): CC(N)Cc1c2ccccc2c(Br)c2ccccc12
InChIKey: TUYLBDQSCRSJBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]MDL100907 from 5HT2A receptor in Sprague-Dawley rat brain by liquid scintillation spectroscopy
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 314.23, ALogP 4.65, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): CC(N)Cc1cc(F)c(Br)cc1F
InChIKey: TWIJKLXSGANTJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]MDL100907 from 5HT2A receptor in Sprague-Dawley rat brain by liquid scintillation spectroscopy
Measurement: Ki = 2505 nM (pChEMBL 5.599999904632568)
Descriptors: MW 250.09, ALogP 2.62, HBA 1, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): COC(=O)C[C@]1(O)C(=O)c2c(O)cc(O)cc2O[C@]1(OC)c1ccc(O)c(O)c1
InChIKey: ZPKRBBYQFOQJRL-RBUKOAKNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 46900 nM (pChEMBL 4.329999923706055)
Descriptors: MW 406.34, ALogP 0.88, HBA 10, HBD 5, PSA 162.98, QED 0.36
Compound (SMILES): COC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XXKIWCKZQFBXIR-SXFAUFNYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.39, ALogP 0.23, HBA 11, HBD 5, PSA 176.12, QED 0.34
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)O
InChIKey: SEEZIOZEUUMJME-FOWTUZBSSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of recombinant human DAGLalpha expressed in COS7 cells using [14C]-oleoyl-2-arachidonoyl-glycerol as substrate measured after 20 mins by beta-counting method
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 360.49, ALogP 5.76, HBA 3, HBD 3, PSA 77.76, QED 0.37
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O
InChIKey: SQOJOAFXDQDRGF-MMQTXUMRSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 424.4, ALogP -1.37, HBA 10, HBD 3, PSA 148.82, QED 0.31
Compound (SMILES): COc1cc(C)c(C(=O)O[C@H]2CC3=C(COC(/C=C/CO)=C3)C(=O)[C@@]2(C)O)c(O)c1
InChIKey: BZFOKKQJMFIXDI-NQQCORKOSA-N
Target: DNA polymerase subunit gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54098
Assay: Inhibition of human DNA polymerase gamma
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 416.43, ALogP 1.72, HBA 8, HBD 3, PSA 122.52, QED 0.62
Compound (SMILES): COc1cc(C)c(C(=O)O[C@]2(C)C(=O)C3=C(C=C(/C=C/CO)OC3)C[C@@H]2O)c(O)c1
InChIKey: RXZVFRWOOCCTMJ-NQQCORKOSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat DNA polymerase beta
Measurement: IC50 = 60100 nM (pChEMBL 4.21999979019165)
Descriptors: MW 416.43, ALogP 1.72, HBA 8, HBD 3, PSA 122.52, QED 0.62
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1
InChIKey: WGNKTWBIPBOGLO-ILXRZTDVSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Degradation promoting activity of FLAG tagged cIAP1 expressed in human HT1080 cells after 3 hrs by Western blotting analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 322.41, ALogP 0.62, HBA 5, HBD 3, PSA 101.65, QED 0.61
Compound (SMILES): CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIKey: DXSLXRLCHHIQGT-OLZOCXBDSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Promotion of flag-tagged cIAP1 degradation in human HT1080 cells assessed as decrease in cIAPI production after 3 hrs
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 330.43, ALogP 1.78, HBA 5, HBD 3, PSA 104.73, QED 0.23
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc(OC)c1OC
InChIKey: YTFVRYKNXDADBI-SNAWJCMRSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 238.24, ALogP 1.81, HBA 4, HBD 1, PSA 64.99, QED 0.79
Compound (SMILES): CCCCC[C@@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIKey: DXSLXRLCHHIQGT-STQMWFEESA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Promotion of flag-tagged cIAP1 degradation in human HT1080 cells assessed as decrease in cIAPI production after 3 hrs
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 330.43, ALogP 1.78, HBA 5, HBD 3, PSA 104.73, QED 0.23
Compound (SMILES): CC[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIKey: RTQTWURRFPCGPM-ZJUUUORDSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Promotion of flag-tagged cIAP1 degradation in human HT1080 cells assessed as decrease in cIAPI production after 3 hrs
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 288.34, ALogP 0.61, HBA 5, HBD 3, PSA 104.73, QED 0.34
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1
InChIKey: JQPPVGRWKBYBAK-CABCVRRESA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Promotion of flag-tagged cIAP1 degradation in human HT1080 cells assessed as decrease in cIAPI production after 3 hrs
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 350.42, ALogP 1.44, HBA 5, HBD 3, PSA 104.73, QED 0.36
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)NO
InChIKey: DFBJCRSRBBLWSH-QMMMGPOBSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Promotion of flag-tagged cIAP1 degradation in human HT1080 cells assessed as decrease in cIAPI production after 3 hrs
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 260.29, ALogP -0.02, HBA 5, HBD 3, PSA 104.73, QED 0.34
Compound (SMILES): CCCCC[C@H](CC(=O)NO)C(=O)NCC(=O)OC
InChIKey: OIMBKAUSTHYLTI-SECBINFHSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Promotion of flag-tagged cIAP1 degradation in human HT1080 cells assessed as decrease in cIAPI production after 3 hrs
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 274.32, ALogP 0.37, HBA 5, HBD 3, PSA 104.73, QED 0.24
Compound (SMILES): CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C)C(=O)OC
InChIKey: XSXPIFLTMMGFSY-VHSXEESVSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Promotion of flag-tagged cIAP1 degradation in human HT1080 cells assessed as decrease in cIAPI production after 3 hrs
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 288.34, ALogP 0.76, HBA 5, HBD 3, PSA 104.73, QED 0.25
Compound (SMILES): CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: KNPFXPBWZZUESF-YPMHNXCESA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Promotion of flag-tagged cIAP1 degradation in human HT1080 cells assessed as decrease in cIAPI production after 3 hrs
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 316.4, ALogP 1.39, HBA 5, HBD 3, PSA 104.73, QED 0.24
Compound (SMILES): CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)OC)C(C)(C)C
InChIKey: SSLGWMMLEYMVQE-DGCLKSJQSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Promotion of flag-tagged cIAP1 degradation in human HT1080 cells assessed as decrease in cIAPI production after 3 hrs
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 330.43, ALogP 1.78, HBA 5, HBD 3, PSA 104.73, QED 0.26
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@]21O
InChIKey: FPUXKXIZEIDQKW-VKMVSBOZSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 408.4, ALogP -0.34, HBA 9, HBD 2, PSA 128.59, QED 0.41
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](OS(=O)(=O)O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: BGABDSBXSCYPTK-PGHPLGCHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 594.81, ALogP 5.57, HBA 7, HBD 3, PSA 130.36, QED 0.19
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: VCOKSAAKIDFNQE-PGHPLGCHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 514.75, ALogP 5.74, HBA 5, HBD 3, PSA 86.99, QED 0.31
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C([C@@H](O)[C@H](OC(C)=O)[C@]12C)[C@@]1(C)C[C@@H](O)[C@H](OS(=O)(=O)O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: QJFKUMZUKRAOFV-HYIHSTQNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 596.83, ALogP 5.65, HBA 7, HBD 3, PSA 130.36, QED 0.19
Compound (SMILES): CC(=O)O[C@H]1[C@H](O)C2=C(CC[C@H]3C(C)(C)[C@@H](OS(=O)(=O)O)[C@H](OC(=O)CCCCCCCCCCCCCCCO)C[C@]23C)C2=CC[C@H]([C@H](C)CCC3(C(C)(C)O)CO3)[C@]21C
InChIKey: LGHUFCYDBTXXCS-UHODCKRESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 881.22, ALogP 8.9, HBA 11, HBD 4, PSA 189.42, QED 0.03
Compound (SMILES): CC(=O)O[C@H]1[C@H](O)C2=C(CC[C@H]3C(C)(C)[C@@H](OS(=O)(=O)O)[C@H](OC(=O)CCCCCCCCCCCCCCCO)C[C@]23C)[C@@H]2CC[C@H]([C@H](C)CCC3(C(C)(C)O)CO3)[C@]21C
InChIKey: NUOVIAPJOSFRAJ-KEUOFEJWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 883.24, ALogP 8.98, HBA 11, HBD 4, PSA 189.42, QED 0.02
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)CC[C@H](OS(=O)(=O)O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: YIZOZMCCRSCPMN-OOPROCISSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 578.81, ALogP 6.59, HBA 6, HBD 2, PSA 110.13, QED 0.19
Compound (SMILES): C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](OC(=O)CC(C)(O)CC(=O)O)C(=O)C(C)(C)[C@@H]1CC3
InChIKey: FNHDSKHVYPYDAZ-VCICWZRISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human Farnesyltransferase using Ras-CVLS
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 618.85, ALogP 5.99, HBA 7, HBD 4, PSA 141.36, QED 0.17
Compound (SMILES): COC(=O)CC(C)(O)CC(=O)O[C@@H]1C[C@]2(C)C3=C(CC[C@H]2C(C)(C)C1=O)[C@]1(C)CC[C@H]([C@H](C)CCC(O)C(C)(C)O)[C@@]1(C)CC3
InChIKey: JBRLPOKETSAGRC-MEHGNYCTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 632.88, ALogP 6.08, HBA 8, HBD 3, PSA 130.36, QED 0.2
Compound (SMILES): C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](O)C(=O)C(C)(C)[C@@H]1CC3
InChIKey: TZXHHXSEUPQHDR-ITLZUSRVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using unprocessed donor DNA by coupled assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 474.73, ALogP 5.82, HBA 4, HBD 3, PSA 77.76, QED 0.44
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1C[C@H](OC)c2c3c(cc(C)c21)[C@@]1(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: BXCRKUNRRNCNNC-WEKIXPIHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.72, ALogP 6.77, HBA 3, HBD 2, PSA 49.69, QED 0.45
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1C[C@@H](OC)c2c3c(cc(C)c21)[C@@]1(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: BXCRKUNRRNCNNC-OPVYUDTLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.72, ALogP 6.77, HBA 3, HBD 2, PSA 49.69, QED 0.45
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C(C(=O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: ZJDHCHLZXRDROE-LELMVLBBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.73, ALogP 5.95, HBA 5, HBD 2, PSA 83.83, QED 0.34
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC(=O)C2=C3CC[C@H]4C(C)(C)[C@@H](O)[C@H](O)C[C@]4(C)C3=C[C@H](OC(C)=O)[C@@]21C)C(C)C
InChIKey: FMORTKADOJPDGD-HKTJPLBUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 512.73, ALogP 5.95, HBA 5, HBD 2, PSA 83.83, QED 0.34
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: IYFDAVRIPQXNND-UPQGFQPGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 640.86, ALogP 7.45, HBA 8, HBD 0, PSA 105.2, QED 0.15
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: VSLLBLZLLGISID-SNOMNCIYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.71, ALogP 5.17, HBA 4, HBD 4, PSA 80.92, QED 0.42
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@H]2OC(C)(C)O[C@@H]2C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: HNPSAOSDIVMODU-ZUFAWSGESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 554.81, ALogP 7.54, HBA 5, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H]2O[C@@H]2C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: PRGJYRHJMFJXSW-KUHDHTCPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 496.73, ALogP 6.78, HBA 4, HBD 1, PSA 59.06, QED 0.25
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: VKQXVHLNBAARHD-UDLWUWCOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 > 69000 nM (pChEMBL 4.160999774932861)
Descriptors: MW 722.96, ALogP 9.47, HBA 7, HBD 1, PSA 99.13, QED 0.15
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](OC(=O)c2ccccc2)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: DVSLGSMKOKGSDF-TUIWFNOGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 618.86, ALogP 7.6, HBA 6, HBD 2, PSA 93.06, QED 0.23
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: ZLJJACCNEJBEKH-TUIWFNOGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 618.86, ALogP 7.6, HBA 6, HBD 2, PSA 93.06, QED 0.23
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OCOC)[C@H](OCOC)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: KLBGLZBAPZMDOJ-PQOPWTLFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 602.85, ALogP 6.99, HBA 7, HBD 1, PSA 83.45, QED 0.15
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](OCOC)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: ZGEOUYYAKUCOFM-IPCVMKMHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 558.8, ALogP 6.37, HBA 6, HBD 2, PSA 85.22, QED 0.19
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OCOC)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: PMEIROXFAZXWQG-IPCVMKMHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 558.8, ALogP 6.37, HBA 6, HBD 2, PSA 85.22, QED 0.19
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: JMRQLQZCVRXVBF-DPQHJISKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 614.82, ALogP 6.15, HBA 7, HBD 3, PSA 130.36, QED 0.2
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)CCC(=O)O)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: LUIYVQDUVLXANC-DPQHJISKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 614.82, ALogP 6.15, HBA 7, HBD 3, PSA 130.36, QED 0.2
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](OC(=O)CCC(=O)OC)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: IYXWLMDHNIOQRT-KFQADAJUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 628.85, ALogP 6.24, HBA 8, HBD 2, PSA 119.36, QED 0.17
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)CCC(=O)OC)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: PJIMNXXLOIFJEJ-KFQADAJUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 628.85, ALogP 6.24, HBA 8, HBD 2, PSA 119.36, QED 0.17
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)CCC(=O)NO)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: PDDGRGIDAMHZDF-DPQHJISKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 629.84, ALogP 5.57, HBA 8, HBD 4, PSA 142.39, QED 0.11
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)CNC(=O)OC(C)(C)C)[C@H](OC(=O)CNC(=O)OC(C)(C)C)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: PTLWZTVABRKWPA-FOUNIMGKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 829.08, ALogP 7.89, HBA 11, HBD 3, PSA 175.79, QED 0.1
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)CNC(=O)OC(C)(C)C)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: BBCAXMVYZQZZTA-VZPOJDNXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 671.92, ALogP 6.81, HBA 8, HBD 3, PSA 131.39, QED 0.14
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)CNC(=O)OCC2c4ccccc4-c4ccccc42)[C@H](OC(=O)CNC(=O)OCC2c4ccccc4-c4ccccc42)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: VNTVZZZFGACMBJ-FFBNIYLOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1073.34
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)CNC(=O)OCC2c4ccccc4-c4ccccc42)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: RCAFAUYOCVBJTN-XSJSCAPESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 794.04, ALogP 8.83, HBA 8, HBD 3, PSA 131.39, QED 0.12
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)CN)[C@H](OC(=O)CN)C(C)(C)[C@@H]1CC3)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JRTWQJGZOXKTLN-JFJLFPGCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 628.85, ALogP 4.76, HBA 9, HBD 3, PSA 151.17, QED 0.18
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)CN)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C.O=C(O)C(F)(F)F
InChIKey: LINIYTQIGQCFTI-BYDOZBBJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 571.8, ALogP 5.25, HBA 7, HBD 3, PSA 119.08, QED 0.27
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](OC(=O)CN)C(C)(C)[C@@H]1CC3)C(C)C.O=C(O)C(F)(F)F
InChIKey: CSNYPLKSUZESTA-BYDOZBBJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 571.8, ALogP 5.25, HBA 7, HBD 3, PSA 119.08, QED 0.27
Compound (SMILES): COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1
InChIKey: KUWZXOMQXYWKBS-NSCUHMNNSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 242.27, ALogP 3.28, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21.Cl
InChIKey: HUEYSSLYFJVUIS-MRFSYGAJSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): COc1ccc(-c2c3c4cc(OC)c(OS(=O)(=O)O)cc4oc(=O)c3n3ccc4cc(OC)c(OC)cc4c23)cc1O
InChIKey: JMOHRMCZYHDLSW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 593.57, ALogP 4.94, HBA 11, HBD 2, PSA 155.37, QED 0.19
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(/C)C(=O)/C=C/[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]12
InChIKey: DUQSSEQKLJQACA-FESGBCJUSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 348.4, ALogP 1.88, HBA 6, HBD 1, PSA 89.9, QED 0.61
Compound (SMILES): COc1cc(/C=C/CO)cc(OC)c1OC/C=C(\C)CCC=C(C)C
InChIKey: MWNIFFJAKKQUJF-NRHDHWSESA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 346.47, ALogP 4.78, HBA 4, HBD 1, PSA 47.92, QED 0.62
Compound (SMILES): COc1cc(/C=C/C(=O)OCc2ccccc2)ccc1O
InChIKey: DZAPHTCUSDTZAT-CSKARUKUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.31, ALogP 3.16, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: YMGFTDKNIWPMGF-UCPJVGPRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC SH2 domain
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 494.45, ALogP 3.34, HBA 9, HBD 7, PSA 184.98, QED 0.11
Compound (SMILES): O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: UJZQBMQZMKFSRV-RGKBJLTCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 538.46, ALogP 2.77, HBA 10, HBD 7, PSA 211.28, QED 0.13
Compound (SMILES): CN1C(=N)N/C(=C/c2c[nH]c3ccccc23)C1=O
InChIKey: INBAJENOTNXSTK-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 240.27, ALogP 1.51, HBA 2, HBD 3, PSA 71.98, QED 0.66
Compound (SMILES): CN1C(=N)N/C(=C/c2c[nH]c3cc(Br)ccc23)C1=O
InChIKey: AKOYYWJWILIASW-NYYWCZLTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]methylspiperone form human cloned 5HT2A receptor expressed in african green monkey COS7 cells by scintillation spectroscopy
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3cc(Br)ccc23)C1=O
InChIKey: OVVZEMAUZWSOHR-ZSUDRMHPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]methylspiperone form human cloned 5HT2A receptor expressed in african green monkey COS7 cells by scintillation spectroscopy
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.19, ALogP 2.61, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): CC/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3ccccc23)N1C
InChIKey: WPOIHWRJVKWRCZ-ZFCMMHTMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine form human cloned 5HT2C receptor expressed in african green monkey COS7 cells by scintillation spectroscopy
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 282.35, ALogP 2.29, HBA 2, HBD 1, PSA 51.7, QED 0.86
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2C[C@H]1O
InChIKey: UJSHBYQGQRPVNO-LLVKDONJSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 246.26, ALogP 1.87, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIKey: LRBQNJMCXXYXIU-PPKXGCFTSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1701.21
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
InChIKey: VABYUUZNAVQNPG-BQYQJAHWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.34, ALogP 2.04, HBA 5, HBD 0, PSA 65.07, QED 0.78
Compound (SMILES): Nc1ncc(/C=C/CNC(=O)c2ccc[nH]2)[nH]1
InChIKey: PJKFCZYTTBYEHL-HNQUOIGGSA-N
Target: Potassium voltage-gated channel subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16389
Assay: Inhibition of human Kv1.2 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 231.26, ALogP 0.76, HBA 3, HBD 4, PSA 99.59, QED 0.62