lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCNC(=O)Nc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: GLIHHDLJQYXTMG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 522.68, ALogP 4.63, HBA 5, HBD 3, PSA 76.29, QED 0.29
Compound (SMILES): C(#Cc1cc(-c2n[nH]c3c2Cc2ccccc2-3)cs1)COc1ccccc1
InChIKey: BXBCZPPLGRTDAR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.46, ALogP 5.14, HBA 3, HBD 1, PSA 37.91, QED 0.45
Compound (SMILES): CN1CCN(c2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: FFBGHFCQJSJHIX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by Western blot
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.61, ALogP 4.89, HBA 5, HBD 1, PSA 44.39, QED 0.38
Compound (SMILES): CN1CCN(CCc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: XJODRXDUZDKWPQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by Western blot
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 494.66, ALogP 4.93, HBA 5, HBD 1, PSA 44.39, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)N(C)Cc2ccc(-c3n[nH]c4c3Cc3ccc(CN5CCN(C)CC5)cc3-4)s2)c1
InChIKey: NEJMZWVLFRWQSG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 at 1 mM ATP by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 526.71, ALogP 5.43, HBA 5, HBD 2, PSA 67.5, QED 0.31
Compound (SMILES): CC1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: MIHZNEWRGNWDAZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by ELISA
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 479.65, ALogP 6.37, HBA 4, HBD 1, PSA 41.15, QED 0.3
Compound (SMILES): CN1CCC(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: PSKBKYZDYZDOOU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by Western blot
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 479.65, ALogP 6.02, HBA 4, HBD 1, PSA 41.15, QED 0.31
Compound (SMILES): Cl.NCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: QTQJHZZMWNNAFI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human Tdp1 in Tdp1-deficient chicken DT40 whole cell extract using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.4, ALogP 3.34, HBA 4, HBD 1, PSA 65.09, QED 0.57
Compound (SMILES): Cl.NCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: RQCIYCGWTNGFCB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human Tdp1 in Tdp1-deficient chicken DT40 whole cell extract using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 346.43, ALogP 3.73, HBA 4, HBD 1, PSA 65.09, QED 0.54
Compound (SMILES): Cl.NCCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: XZYQPYXTCVISKA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human Tdp1 in Tdp1-deficient chicken DT40 whole cell extract using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 360.46, ALogP 4.12, HBA 4, HBD 1, PSA 65.09, QED 0.5
Compound (SMILES): Cl.NCCCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: FLAGWBIQDIPCGF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human Tdp1 in Tdp1-deficient chicken DT40 whole cell extract using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 374.48, ALogP 4.51, HBA 4, HBD 1, PSA 65.09, QED 0.46
Compound (SMILES): Cl.NCCCCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: UJPNNXFCZNOYER-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human Tdp1 in Tdp1-deficient chicken DT40 whole cell extract using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 388.51, ALogP 4.9, HBA 4, HBD 1, PSA 65.09, QED 0.41
Compound (SMILES): Cl.NCCCCCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: LBJFSYNATMYVTO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human Tdp1 in Tdp1-deficient chicken DT40 whole cell extract using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 402.54, ALogP 5.29, HBA 4, HBD 1, PSA 65.09, QED 0.37
Compound (SMILES): Cl.NCCCCCCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: DQXVACRONSJIKO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human Tdp1 in Tdp1-deficient chicken DT40 whole cell extract using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.57, ALogP 5.68, HBA 4, HBD 1, PSA 65.09, QED 0.32
Compound (SMILES): Cl.NCCCCCCCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: ILLRRFYPYFCOHP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human Tdp1 in Tdp1-deficient chicken DT40 whole cell extract using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 430.59, ALogP 6.07, HBA 4, HBD 1, PSA 65.09, QED 0.28
Compound (SMILES): Cc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3c(Cl)cccc32)cc1
InChIKey: NMSQRSDUTSVSBQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.77, ALogP 3.14, HBA 4, HBD 1, PSA 67.75, QED 0.54
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccccc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: OPEFANHGJWQXDF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Fxa by chromogenic assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 458.52, ALogP 3.97, HBA 4, HBD 5, PSA 145.37, QED 0.26
Compound (SMILES): C[N+](C)(C)CCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC[N+](C)(C)C)C3=O
InChIKey: MUZHPAZFPAJEEP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in JR8 cell extract by TRAP assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.53, ALogP 1.44, HBA 4, HBD 0, PSA 74.76, QED 0.51
Compound (SMILES): C[N+](C)(C)CCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCC[N+](C)(C)C)C3=O
InChIKey: YSMBYNIEQVAJHF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in JR8 cell extract by TRAP assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 466.58, ALogP 2.22, HBA 4, HBD 0, PSA 74.76, QED 0.44
Compound (SMILES): CN(C)CCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCN(C)C)C5=O
InChIKey: SGTIPCSEJAOIMZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in JR8 cell extract by TRAP assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 532.6, ALogP 4.05, HBA 6, HBD 0, PSA 81.24, QED 0.19
Compound (SMILES): O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1CCNCCO)c64)C(=O)N(CCNCCO)C5=O
InChIKey: VVSACPXJBRPMJN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in JR8 cell extract by TRAP assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 564.6, ALogP 2.09, HBA 8, HBD 4, PSA 139.28, QED 0.09
Compound (SMILES): C[N+](C)(C)CCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CC[N+](C)(C)C)C5=O
InChIKey: MZJUSVMYYWXMIX-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in JR8 cell extract by TRAP assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 562.67, ALogP 4.34, HBA 4, HBD 0, PSA 74.76, QED 0.13
Compound (SMILES): c1cc2c3ccc4c5c(ccc(c6ccc7c(c1CN(CCN1CCCCC1)C7)c26)c53)CN(CCN1CCCCC1)C4
InChIKey: MJWFHISUVPMXGA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in JR8 cell extract by TRAP assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 556.8, ALogP 7.34, HBA 4, HBD 0, PSA 12.96, QED 0.16
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)Nc2nccc(Cl)c2NC(=O)CC#N)cc1
InChIKey: MUTKNBYEVNZQBV-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Displacement of [3H]des-arg10 kallidin from rat bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 466.9, ALogP 5.35, HBA 6, HBD 2, PSA 104.11, QED 0.45
Compound (SMILES): Cc1noc(-c2c(F)cccc2-c2ccc([C@@H](C)Nc3nccc(Cl)c3NC(=O)CC#N)cc2)n1
InChIKey: SCJWBYXWZGMQHS-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Displacement of [3H]des-arg10 kallidin from rat bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 490.93, ALogP 5.92, HBA 7, HBD 2, PSA 116.73, QED 0.33
Compound (SMILES): COc1cc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc(OC)c1OC
InChIKey: FRPMTGJEKAAEEN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX in human whole blood assessed as inhibition of calcium ionophore A 23187-stimulated 5HETE production by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.57, ALogP 4.55, HBA 8, HBD 0, PSA 88.88, QED 0.34
Compound (SMILES): CCOc1cccc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)c1
InChIKey: DPIMRAGJKILGHH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX in human whole blood assessed as inhibition of calcium ionophore A 23187-stimulated 5HETE production by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.54, ALogP 4.92, HBA 6, HBD 0, PSA 70.42, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(COc3ccc4c(c3)OCO4)cc2-c2ccccc2)cc1
InChIKey: BVHCPVREOGFUNX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX in human whole blood assessed as inhibition of calcium ionophore A 23187-stimulated 5HETE production by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.5, ALogP 4.25, HBA 7, HBD 0, PSA 79.65, QED 0.44
Compound (SMILES): CN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(F)c1
InChIKey: HZSQCVIQVSEACA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.34, ALogP 3.11, HBA 4, HBD 1, PSA 62.28, QED 0.93
Compound (SMILES): COc1cc(OC)cc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)c1
InChIKey: ANDOOPVMUPEKIY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX in human whole blood assessed as inhibition of calcium ionophore A 23187-stimulated 5HETE production by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.54, ALogP 4.54, HBA 7, HBD 0, PSA 79.65, QED 0.38
Compound (SMILES): CN(C)C(=O)N1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2)CC1
InChIKey: APCZORVVDYPETN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced KDR autophosphorylation expressed in HEK293 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 371.47, ALogP 1.95, HBA 7, HBD 1, PSA 88.39, QED 0.88
Compound (SMILES): CNC(=O)N1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2)CC1
InChIKey: NIQLDGOLJPELPM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced KDR autophosphorylation expressed in HEK293 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 357.44, ALogP 1.61, HBA 7, HBD 2, PSA 97.18, QED 0.86
Compound (SMILES): N#Cc1cnc(Nc2cc(CN3CCN(C(=O)CO)CC3)ccn2)s1
InChIKey: WUAWDHDGRGQQSS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced KDR autophosphorylation expressed in HEK293 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 358.43, ALogP 0.79, HBA 8, HBD 2, PSA 105.38, QED 0.81
Compound (SMILES): CS(=O)(=O)C1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2)CC1
InChIKey: MAUCYALFIUOTRM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced KDR autophosphorylation expressed in HEK293 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 377.5, ALogP 2.16, HBA 8, HBD 1, PSA 98.98, QED 0.85
Compound (SMILES): COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: SGTCGCCQZOUMJJ-YMILTQATSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 354.31, ALogP -1.02, HBA 9, HBD 4, PSA 138.82, QED 0.51
Compound (SMILES): CNC(=O)N1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2C)CC1
InChIKey: WVBVFBWFVVPNPZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced KDR autophosphorylation expressed in HEK293 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 371.47, ALogP 1.92, HBA 7, HBD 2, PSA 97.18, QED 0.85
Compound (SMILES): O=C(Nc1ccc(COc2ccccc2)cc1)Nc1cccc(C(=O)O)c1
InChIKey: VTTXQJYYGCSRQS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 362.39, ALogP 4.61, HBA 3, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC.Cl
InChIKey: BGMUIZGMOHGDPQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to M2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 582.92, ALogP 7.22, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC.O=C(O)C(=O)O
InChIKey: VBMPKVGQNHLYJG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 666.99, ALogP 7.65, HBA 6, HBD 0, PSA 65.56, QED 0.09
Compound (SMILES): CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC.O=C(O)C(=O)O
InChIKey: NNTCITHZIJTEGN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 695.05, ALogP 8.43, HBA 6, HBD 0, PSA 65.56, QED 0.08
Compound (SMILES): CCN(CCCCCC(=O)N1CCC(C2CCN(C(=O)CCCCCN(CC)Cc3ccccc3OC)CC2)CC1)Cc1ccccc1OC.O=C(O)C(=O)O
InChIKey: JZPKQJQPBVGRCR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 5.67 nM (pChEMBL 8.25)
Descriptors: MW 691.01, ALogP 7.65, HBA 6, HBD 0, PSA 65.56, QED 0.13
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: ZFBASLSZDCISGS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 289.34, ALogP 3.77, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CCC(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: GFLZXPLJINFGKI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 303.37, ALogP 4.16, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: UBJLQDSZSYHXLE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 317.39, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): CC(C)C(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: ONJOWWUQGQUDTK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 317.39, ALogP 4.41, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CC(C)CC(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: LUPWFOJGRCESTC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 331.42, ALogP 4.8, HBA 3, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): C=CCn1nc(-c2ccc(O)cc2O)c2cccc(C(F)(F)F)c21
InChIKey: ZDUDMCQPFKPISO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]E2 from ERbeta ligand binding domain
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 334.3, ALogP 4.32, HBA 4, HBD 2, PSA 58.28, QED 0.7
Compound (SMILES): CCC(C)C(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: OWPSSUJQRJLQHE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 331.42, ALogP 4.8, HBA 3, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)C1CC1
InChIKey: UOAGLWXCVMDEEN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 315.38, ALogP 4.16, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)C1CCC1
InChIKey: YWUOMRGHKANFJN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 329.4, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)C1CCCC1
InChIKey: JIIIIMMXDNQSGZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 343.43, ALogP 4.94, HBA 3, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): c1ccc(-c2cnc(Nc3cc(CN4CCCC4)ccn3)s2)cc1
InChIKey: JBIXJDQVQFSQHB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced KDR autophosphorylation expressed in HEK293 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 336.46, ALogP 4.54, HBA 5, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): CC(=O)N1CCN(Cc2ccnc(Nc3ncc(-c4ccccc4)s3)c2)CC1
InChIKey: FQJJCPJSVFSADI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced KDR autophosphorylation expressed in HEK293 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 393.52, ALogP 3.61, HBA 6, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccnc(Nc3ncc(-c4ccccc4)s3)c2)CC1
InChIKey: YFVAGXCBQNGTOV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced KDR autophosphorylation expressed in HEK293 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 429.57, ALogP 3.03, HBA 7, HBD 1, PSA 78.43, QED 0.65
Compound (SMILES): CC(=O)N1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2)CC1
InChIKey: XDYCIZMIODKDCK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced KDR autophosphorylation expressed in HEK293 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 342.43, ALogP 1.82, HBA 7, HBD 1, PSA 85.15, QED 0.91
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: HKSZLNNOFSGOKW-FYTWVXJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: PUBCHEM_BIOASSAY: Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay: EGFR T790M/L858R Kinase Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 466.54, ALogP 4.35, HBA 6, HBD 2, PSA 69.45, QED 0.41
Compound (SMILES): N#Cc1cnc(Nc2cc(CN3CCNCC3)ccn2)s1
InChIKey: LJXLOEHKZRKIIO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced KDR autophosphorylation expressed in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 300.39, ALogP 1.56, HBA 7, HBD 2, PSA 76.87, QED 0.89
Compound (SMILES): N#Cc1cnc(Nc2cc(CN3CCOCC3)ccn2)s1
InChIKey: WGUVPQBJXJTWIH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced KDR autophosphorylation expressed in HEK293 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 301.38, ALogP 1.99, HBA 7, HBD 1, PSA 74.07, QED 0.93
Compound (SMILES): N#Cc1cnc(Nc2cc(CN3CCN(C(N)=O)CC3)ccn2)s1
InChIKey: USBODMLQZDZYEC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced KDR autophosphorylation expressed in HEK293 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 343.42, ALogP 1.35, HBA 7, HBD 2, PSA 111.17, QED 0.87
Compound (SMILES): CCC(=O)Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: AZXIPRTZIQWIHR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 303.37, ALogP 4.16, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)C1CC1
InChIKey: HMOYOBUDEWMPCL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 315.38, ALogP 4.16, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)C1CCCC1
InChIKey: NVVQQBAOOOCQIE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 343.43, ALogP 4.94, HBA 3, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)C1(Cc2ccsc2C(=O)O)Cc2ccccc2N1)C(=O)NC(CC(F)F)C(=O)C(=O)O
InChIKey: VVBFXWGTEWPGMP-ZDPBTNRZSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 565.6, ALogP 2.72, HBA 7, HBD 5, PSA 161.9, QED 0.23
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc2c1)[C@@H](C)O
InChIKey: JYHPUCFVOSETCS-BWLJVYSDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 886.1, ALogP 3.71, HBA 12, HBD 6, PSA 236.79, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc2c1)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: HCWUZEWHLXRLRK-BUDICBDCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 871.09, ALogP 3.03, HBA 11, HBD 7, PSA 253.58, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc2n1)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: HMSDNXVEBXGEAH-BWVRZSFSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 872.07, ALogP 2.42, HBA 12, HBD 7, PSA 266.47, QED 0.05
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: VPNIQGRFZCTBEZ-YARURSILSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as decrease in production of N-terminal fragment of sAPP
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 578.74, ALogP 3.03, HBA 6, HBD 4, PSA 127.84, QED 0.25
Compound (SMILES): C[C@@H](NC(=O)c1cc(NS(C)(=O)=O)cc(C(=O)N[C@@H](Cc2ccccc2)C(O)CNC2CC2)c1)c1ccc(F)cc1
InChIKey: XMAYUKKFZWBWNS-AAJYVXIDSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 582.7, ALogP 3.14, HBA 6, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: ASSLNEHQIJFAJZ-YKQNXRHISA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 556.66, ALogP 2.37, HBA 6, HBD 4, PSA 141.83, QED 0.29
Compound (SMILES): Nc1cccc2cc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)ccc12
InChIKey: BAYMNCHSODLCJV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 342.38, ALogP 2.92, HBA 4, HBD 3, PSA 109.49, QED 0.63
Compound (SMILES): CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: BSKMMOMBNBKWTC-JTOILGAVSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 584.71, ALogP 3.02, HBA 6, HBD 4, PSA 127.84, QED 0.24
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12
InChIKey: SRNPMQHYWVKBAV-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIKey: DOWSJIIZLUFMFM-DAFODLJHSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine liver arginase 1 using L-arginine as substrate incubated for 60 mins by OPA-p colorimetric assay
Measurement: IC50 = 91100 nM (pChEMBL 4.039999961853027)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: HNLISXDOJMLKAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Activity at 5HT7 receptor assessed as relaxation of substance P-induced contraction of Dunkin-Hartley guinea pig ileum
Measurement: EC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 435.61, ALogP 4.57, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): CC(=O)c1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: NTIASQFANBLTMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 447.62, ALogP 4.77, HBA 4, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): COc1cc(Cl)ccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: STJAWCYYILSFEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar Han rat cortex membranes
Measurement: Ki = 7168 nM (pChEMBL 5.139999866485596)
Descriptors: MW 470.06, ALogP 5.22, HBA 4, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): COc1ccc(OC)c(N2CCN(CCCCCC(=O)NC3CCCc4ccccc43)CC2)c1
InChIKey: HBXLJWDMQIUMDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar Han rat cortex membranes
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 465.64, ALogP 4.58, HBA 5, HBD 1, PSA 54.04, QED 0.52
Compound (SMILES): COc1cccc(N2CCN(CCCCCC(=O)NC3CCCc4ccccc43)CC2)c1
InChIKey: WCZRYYATBVEMRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar Han rat cortex membranes
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 435.61, ALogP 4.57, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): N#Cc1cccc(N2CCN(CCCCCC(=O)NC3CCCc4ccccc43)CC2)c1
InChIKey: AQGOMYFVHABIMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar Han rat cortex membranes
Measurement: Ki = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 430.6, ALogP 4.43, HBA 4, HBD 1, PSA 59.37, QED 0.63
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: BTGAJCKRXPNBFI-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at mutant D2 receptor (S194A) in C6 (glioma) cell membranes.
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CC(=O)c1cccc(N2CCN(CCCCCC(=O)NC3CCCc4ccccc43)CC2)c1
InChIKey: FRXNQPUFVQPPJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar Han rat cortex membranes
Measurement: Ki = 1127 nM (pChEMBL 5.949999809265137)
Descriptors: MW 447.62, ALogP 4.77, HBA 4, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): NC(=O)c1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: CUNIRIUQESLLLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar Han rat cortex membranes
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 448.61, ALogP 3.66, HBA 4, HBD 2, PSA 78.67, QED 0.57
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: JNBBJUHCODFLEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar Han rat cortex membranes
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 451.68, ALogP 5.28, HBA 4, HBD 1, PSA 35.58, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: NXWSVHVNLWEBAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar Han rat cortex membranes
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 483.68, ALogP 3.97, HBA 5, HBD 1, PSA 69.72, QED 0.55
Compound (SMILES): O=S(=O)(O)c1cc(/N=[N+](\[O-])c2cc(S(=O)(=O)O)c3ccccc3c2)cc2ccccc12
InChIKey: JOYRCGQZVNLGGX-DQRAZIAOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 458.47, ALogP 4.41, HBA 6, HBD 2, PSA 147.17, QED 0.2
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2O)CC1)NC1CCCc2ccccc21
InChIKey: JYEKEEYIUIJIPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar Han rat cortex membranes
Measurement: Ki = 3394 nM (pChEMBL 5.46999979019165)
Descriptors: MW 421.59, ALogP 4.27, HBA 4, HBD 2, PSA 55.81, QED 0.63
Compound (SMILES): Cc1cc(N)ccc1/N=N/c1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1
InChIKey: XXZDPVOWJBCNQC-FMQUCBEESA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Binding Assay: The binding of SPI-01 to the enzyme-substrate complex was investigated. CSP analysis was carried out on the 40 kDa complex of 15N-labeled full length precursor SUMO-1-GGHSTV (SUMO-1-FL) with unlabeled SENP1-C603S. An equimolar amount of SPI-01 was added to the 1:1 enzyme-substrate complex. The only observed CSP on the 15N-labeled precursor SUMO-1-FL was on the C-terminal residues S99 and V101 (FIGS. 7 and 8) (Song et al., PNAS 101:14373-8 (2004)). This result indicates that SPI-01 binds the enzyme-substrate complex at the interface between SENP and the C-terminal tails of precursor SUMO-FL. X-ray crystal structures showed that the C-terminal tail of precursor SUMO sits in and projects out of the catalytic tunnel of SENPs (Shen et al., Nat. Struct. Mol. Biol. 13:1069-77 (2006)). In the case of SENP1, the region that interacts with the projected C-terminus is predominantly acidic and favors the C-terminus of SUMO-1, which is polar and positively charged, over that of SUMO-2, whose C-terminus is mainly hydrophobic (Shen et al., Nat. Struct. Mol. Biol. 13:1069-77 (2006); and Shen et al., The Biochemical Journal 397:279-88 (2006)).
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 421.46, ALogP 3.64, HBA 7, HBD 3, PSA 159.48, QED 0.33
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2Cl)CC1)NC1CCCc2ccccc21
InChIKey: OVYNZBZCWFALNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar Han rat cortex membranes
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 440.03, ALogP 5.22, HBA 3, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2[N+](=O)[O-])CC1)NC1CCCc2ccccc21
InChIKey: ZBUOQRCOVPVZEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar Han rat cortex membranes
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 450.58, ALogP 4.47, HBA 5, HBD 1, PSA 78.72, QED 0.35
Compound (SMILES): Cc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: JINXBCRENWAIPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar Han rat cortex membranes
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 419.61, ALogP 4.87, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2)CC1)NC1CCCc2ccccc21
InChIKey: OPNMLXKOFJADTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar Han rat cortex membranes
Measurement: Ki = 77.8 nM (pChEMBL 7.110000133514404)
Descriptors: MW 405.59, ALogP 4.56, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C(O)c1ccccc1N/N=C/c1ccc(/C=N/Nc2ccccc2C(=O)O)cc1
InChIKey: XGCZSTRPELYXMO-RNIAWFEPSA-N
Target: Cysteine protease (SINGLE PROTEIN), Leishmania donovani
UniProt: Q95WR6
Assay: Inhibition of Leishmania donovani cysteine protease
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 402.41, ALogP 3.98, HBA 6, HBD 4, PSA 123.38, QED 0.33
Compound (SMILES): O=C(O)c1cc(C(=O)C(=O)c2cc(C(=O)O)c(O)c3ccccc23)c2ccccc2c1O
InChIKey: BRCWHTNRFUVIQT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 430.37, ALogP 3.87, HBA 6, HBD 4, PSA 149.2, QED 0.28
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)c(O)ccc12
InChIKey: ARYCMKPCDNHQCL-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HeLa cells using 5'-AAT CCG TCG AGC AGA GTT-3' as substrate incubated for 15 mins prior to extension reaction by telomeric repeat amplification protocol
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)c1ccc(Br)cc1
InChIKey: ZQNARVKYKGBJES-YNHSGCSHSA-N
Target: Rhodopsin (SINGLE PROTEIN), Bos taurus
UniProt: P02699
Assay: Inhibition of bovine retinal rod outer-segment photoactivated rhodopsin-transducer interaction by transducer release assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 549.53, ALogP 5.87, HBA 5, HBD 0, PSA 77.51, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: COFRSTRKYJRGFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 421.59, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): N#Cc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: GKCVNAHJIZRKPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 430.6, ALogP 4.43, HBA 4, HBD 1, PSA 59.37, QED 0.63
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2c(O)c(O)ccc12
InChIKey: ZJZSQGDOCUHCCW-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(N)cc4)c(S(=O)(=O)O)c3)sc2c1
InChIKey: OINIYAOVPXPWNV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.52, ALogP 4.35, HBA 6, HBD 3, PSA 122.38, QED 0.32
Compound (SMILES): Cc1cccc2sc3nc(/C=C4/C(=O)N5C(C(=O)[O-])=CS[C@H]45)cn3c12.[Na+]
InChIKey: AAJNAPQWOPAZAE-BUROSNQKSA-M
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: Inhibition of Bacteroides fragilis CcrA
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 369.43, ALogP 3.08, HBA 6, HBD 1, PSA 74.91, QED 0.55
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S
InChIKey: FMMHCRVDJPIDBV-RGEXLXHISA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 483.64, ALogP 5.45, HBA 7, HBD 1, PSA 75.43, QED 0.25
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1
InChIKey: YHIIYOQGBHJAFL-WQRHYEAKSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 435.53, ALogP 4.13, HBA 6, HBD 1, PSA 75.43, QED 0.48
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S
InChIKey: FEMGBXUNOYSLPO-GDNBJRDFSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 374.49, ALogP 4.01, HBA 4, HBD 2, PSA 73.4, QED 0.44
Compound (SMILES): O=C(CN1C(=O)/C(=N\NC(=O)c2ccncc2)c2ccccc21)Nc1ccccc1
InChIKey: ZPDPWQKTWXAOSS-QQTULTPQSA-N
Target: Cysteine protease (SINGLE PROTEIN), Leishmania donovani
UniProt: Q95WR6
Assay: Inhibition of Leishmania donovani cysteine protease
Measurement: IC50 = 62600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 399.41, ALogP 2.2, HBA 5, HBD 2, PSA 103.76, QED 0.64
Compound (SMILES): Oc1ccc(Nc2nc(-c3cccnc3)cs2)cc1
InChIKey: JUQHQGUXCHFPCY-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP assessed as conversion of ATP to ADP by enzyme coupled glucokinase assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 269.33, ALogP 3.65, HBA 5, HBD 2, PSA 58.04, QED 0.71
Compound (SMILES): Cn1cc(-c2ccccc2)c2c1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)C(C4)[C@]3(O)C2
InChIKey: GVXHSKPNQNLBBI-PCYNRASCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 454.57, ALogP 4.1, HBA 5, HBD 2, PSA 57.86, QED 0.63
Compound (SMILES): O=C(Cc1nnc(NC(=O)c2ccccc2)s1)N/N=C\c1ccc(O)c(O)c1
InChIKey: RFLYKJDOCKZJGW-GRSHGNNSSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.42, ALogP 1.89, HBA 8, HBD 4, PSA 136.8, QED 0.28
Compound (SMILES): CCn1cc(-c2ccccc2)c2c1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)C(C4)[C@]3(O)C2
InChIKey: ZJCRMGAAPIMSFZ-JYBLDVITSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 468.6, ALogP 4.58, HBA 5, HBD 2, PSA 57.86, QED 0.59