lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C1CCCCC1)N(CCN1CCN(c2ccccc2OS(=O)(=O)C(F)(F)F)CC1)c1ccccn1
InChIKey: XVQSMINAAIZGAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT in rat hippocampus
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 540.61, ALogP 4.05, HBA 7, HBD 0, PSA 83.05, QED 0.37
Compound (SMILES): CN1CCN(C2CC(c3ccc(Cl)cc3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: RKDGTQHEOBQEAS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 389.37, ALogP 5.6, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): COc1cccc(-c2nc(SCC3C[C@](C)(O)CC(=O)O3)[nH]c2-c2cccc(OC)c2)c1
InChIKey: FCSIECLFLLQTBR-WIIYFNMSSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 454.55, ALogP 4.31, HBA 7, HBD 2, PSA 93.67, QED 0.41
Compound (SMILES): CN[C@@H](C)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](OC)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BXZCGDYGWHAPIP-DNHGYLRESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested for the in silico inhibition of acetylcholinesterase
Measurement: IC50 = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 343.56, ALogP 5.11, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1
InChIKey: RVTSEJPJOSUHFO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 378.41, ALogP 4.67, HBA 2, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): COC(=O)c1c(Cl)ccc2[nH]c(C(=O)NC3Cc4ccccc4N(C)C3=O)cc12
InChIKey: YLWZZRRLQSIWPX-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.85, ALogP 2.93, HBA 4, HBD 2, PSA 91.5, QED 0.65
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3cccc(N)c3[nH]2)Cc2ccccc21
InChIKey: KWLMSXADIVLIQI-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 334.38, ALogP 2.07, HBA 3, HBD 3, PSA 91.22, QED 0.63
Compound (SMILES): CCn1c(=O)c(-c2ccccc2)cc2cnc(Nc3ccncc3)nc21
InChIKey: JMCKXGDSYVEIDE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of mouse c-Src tyrosine kinase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 343.39, ALogP 3.62, HBA 6, HBD 1, PSA 72.7, QED 0.61
Compound (SMILES): CCCCCCCCCCCCn1nnnc1NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: WHYDGYMWIGMGGL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase 1 inhibition in vitro measured in rabbit intestinal microsomes
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 456.68, ALogP 7.48, HBA 5, HBD 2, PSA 84.73, QED 0.27
Compound (SMILES): O=C1CC(O)CC(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)O1
InChIKey: PUIIIUUYOZRILJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 380.47, ALogP 3.9, HBA 5, HBD 2, PSA 75.21, QED 0.52
Compound (SMILES): O=C1CCCC(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)N1
InChIKey: VCVZGOIXEBRSDB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 363.49, ALogP 4.5, HBA 3, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): O=C1CCCC(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)O1
InChIKey: XQLJSGHDHXMAFP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 364.47, ALogP 4.93, HBA 4, HBD 1, PSA 54.98, QED 0.52
Compound (SMILES): COc1ccccc1N(C(=O)C1CCCCC1)C1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
InChIKey: VVSXSXJRMCKCGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT in rat hippocampus
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 546.76, ALogP 6.08, HBA 5, HBD 0, PSA 65.98, QED 0.38
Compound (SMILES): C[C@@]1(O)CC(=O)OC(CSc2nc(-c3cccc(Cl)c3)c(-c3cccc(Cl)c3)[nH]2)C1
InChIKey: RBXCQNKCHSOBEQ-UGNFMNBCSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 463.39, ALogP 5.6, HBA 5, HBD 2, PSA 75.21, QED 0.38
Compound (SMILES): CN1CCN(c2nc3ncccc3n3cccc23)CC1
InChIKey: OSYVRULBWYCRFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The compound was tested for the binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 267.34, ALogP 1.63, HBA 5, HBD 0, PSA 36.67, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UWXUOXPYEHEKPY-CYXNTTPDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse Melanocortin 1 receptor (mMC1R)
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 586.65, ALogP -0.01, HBA 6, HBD 7, PSA 203.96, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JVYWODOHCQCMRG-HFLBTKGNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse Melanocortin 1 receptor (mMC1R)
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 657.73, ALogP -0.37, HBA 7, HBD 8, PSA 247.05, QED 0.07
Compound (SMILES): CC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]32)C1
InChIKey: AIEKUSBFLBFTIU-MENSBAHOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro anticholinesterase activity was determined against acetylcholinesterase from Torpedo californica
Measurement: IC50 = 69900 nM (pChEMBL 4.159999847412109)
Descriptors: MW 388.64, ALogP 5.1, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@H]2NCC[C@H]2c2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: ZATPZTVNZBDUOD-XZCBWCRCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor of guinea pig brain membrane
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 586.74, ALogP 1.79, HBA 8, HBD 6, PSA 156.86, QED 0.28
Compound (SMILES): CC(=O)N[C@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: FSSZVYLSEYZOSN-NSHDSACASA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human MT1 melatonin receptor expressed in NIH3T3 cells.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 246.31, ALogP 1.34, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(NC1CCc2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: VKSJJHHQYWOARV-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 353.81, ALogP 3.5, HBA 2, HBD 3, PSA 73.99, QED 0.66
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MOCPWYCYSHAVDN-ISJGIBHGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse Melanocortin 1 receptor (mMC1R)
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 520.63, ALogP 1.04, HBA 5, HBD 6, PSA 172.2, QED 0.17
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LWIZQHMDGMHYRJ-YTFSRNRJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse Melanocortin 1 receptor (mMC1R)
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 520.59, ALogP 0.18, HBA 5, HBD 6, PSA 189.27, QED 0.19
Compound (SMILES): C/C=C(\C)C(=O)N[C@@H]1C=C2CC[C@H]3C4=CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
InChIKey: WKBYYEDQGZSMCP-CNLUTGEBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested for the in silico inhibition of acetylcholinesterase
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 424.67, ALogP 5.89, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): CCCCCCCCCCn1nnnc1NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: JNODAZZPTHXTDT-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase 1 inhibition in vitro measured in rabbit intestinal microsomes
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 428.63, ALogP 6.7, HBA 5, HBD 2, PSA 84.73, QED 0.35
Compound (SMILES): CCC(=O)N[C@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: JNAKEKOTQGGNFU-NSHDSACASA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human MT1 melatonin receptor expressed in NIH3T3 cells.
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 260.34, ALogP 1.73, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CO[C@H]1C[C@H](O)C[C@@H](CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)O1
InChIKey: ZZEABFFKPGYSDC-CEXWTWQISA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 396.51, ALogP 4.35, HBA 5, HBD 2, PSA 67.37, QED 0.61
Compound (SMILES): O=C(NC1Cc2ccccc2N(Cc2cccnc2)C1=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: PUCJVQSSYZACPP-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 430.89, ALogP 4.1, HBA 3, HBD 2, PSA 78.09, QED 0.51
Compound (SMILES): C/C=C(\C)C(=O)N[C@@H]1[C@H](O)C2CC[C@H]3C4=CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O
InChIKey: QVNOTNUGUHMPDI-AIWDQZKNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested for the in silico inhibition of acetylcholinesterase
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 458.69, ALogP 3.91, HBA 4, HBD 3, PSA 72.8, QED 0.44
Compound (SMILES): CCCCN1NN=C(NC(=O)Nc2c(C(C)C)cccc2C(C)C)N1
InChIKey: KENWCOMAIBSJBT-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase 1 inhibition in vitro measured in rabbit intestinal microsomes
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 346.48, ALogP 3.45, HBA 5, HBD 4, PSA 80.79, QED 0.64
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC1=NN(Cc2ccccc2)NN1
InChIKey: VHVCQYVHYOHIPM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase 1 inhibition in vitro measured in rabbit intestinal microsomes
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 380.5, ALogP 3.85, HBA 5, HBD 4, PSA 80.79, QED 0.64
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)Nc1nn[nH]n1
InChIKey: WHSBFJDITCJAKW-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase 1 inhibition in vitro measured in rabbit intestinal microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.36, ALogP 3.09, HBA 4, HBD 3, PSA 95.59, QED 0.81
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3cc(Cl)cc(F)c3[nH]2)Cc2ccccc21
InChIKey: HACRINPRBMCNDO-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 371.8, ALogP 3.28, HBA 2, HBD 2, PSA 65.2, QED 0.73
Compound (SMILES): COC(=O)c1cc2[nH]c(C(=O)NC3Cc4ccccc4N(C)C3=O)cc2cc1Cl
InChIKey: PFLLTJTWVIYVFS-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.85, ALogP 2.93, HBA 4, HBD 2, PSA 91.5, QED 0.65
Compound (SMILES): C[C@@]1(O)CC(=O)OC(CSc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)[nH]2)C1
InChIKey: XTWHNZWQCNHQBJ-UGNFMNBCSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 430.48, ALogP 4.57, HBA 5, HBD 2, PSA 75.21, QED 0.46
Compound (SMILES): CCCCCCCCCCCc1csc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1
InChIKey: NDOYGWQZBSVXBB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase 1 inhibition in vitro measured in rabbit intestinal microsomes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 457.73, ALogP 9.11, HBA 3, HBD 2, PSA 54.02, QED 0.28
Compound (SMILES): CN(C)CCn1ccc2ccc(-c3cccnc3)cc21
InChIKey: BODASUORRGHPGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in Chinese hamster ovary cells (CHO cells)
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 265.36, ALogP 3.26, HBA 3, HBD 0, PSA 21.06, QED 0.72
Compound (SMILES): O=C(N[C@H]1Cc2ccccc2N(Cc2ccccn2)C1=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: RWBPBDNBISBDEB-NRFANRHFSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 430.89, ALogP 4.1, HBA 3, HBD 2, PSA 78.09, QED 0.51
Compound (SMILES): CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1
InChIKey: ZTNBSFMIFOLVCM-MCTVSQGJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested for the in silico inhibition of acetylcholinesterase
Measurement: IC50 = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 359.6, ALogP 5.53, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
InChIKey: YTNIUPZRMQLHNV-XSIUSZODSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested for the in silico inhibition of acetylcholinesterase
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.64, ALogP 5.45, HBA 2, HBD 0, PSA 6.48, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCCC(CCCc2cccnc2)CCC(=O)O)cc1
InChIKey: DGVWPPLXIBZQHJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of Thromboxane A2 synthase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.59, ALogP 4.04, HBA 5, HBD 2, PSA 105.59, QED 0.4
Compound (SMILES): CCCCN1CN(CCCC)CN(C(=S)c2c(Cl)cccc2Cl)C1
InChIKey: LIZHGPSMNOBTAT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to compete with [3H]YM-09151-2 binding to the human dopamine receptor D3 transfected in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 388.41, ALogP 5.06, HBA 3, HBD 0, PSA 9.72, QED 0.6
Compound (SMILES): CCCCN1CSC(=S)N(Cc2ccccc2)C1
InChIKey: GKODUQFGYOBNMB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 280.46, ALogP 3.54, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CCCN(CCC#N)CN1C(=O)c2ccccc2C1=O
InChIKey: ULNDHPWJENLXLL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to compete with [3H]YM-09151-2 binding to the human dopamine receptor D3 transfected in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 271.32, ALogP 1.87, HBA 4, HBD 0, PSA 64.41, QED 0.74
Compound (SMILES): CN1CCN(c2nc3cc(O)ccc3n3cccc23)CC1
InChIKey: PDGZHMCTFNGBMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]zacopride from 5HT3 receptor in rat cortex
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 282.35, ALogP 1.94, HBA 5, HBD 1, PSA 44.01, QED 0.74
Compound (SMILES): CC(=O)N(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]32)C1
InChIKey: WDKKOVABYKVZIW-VCJWWASDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested for the in silico inhibition of acetylcholinesterase
Measurement: IC50 = 70794.58 nM (pChEMBL 4.150000095367432)
Descriptors: MW 402.67, ALogP 5.44, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): CO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@H](C)N(C)C=O)=CC[C@@H]32)C1
InChIKey: UWFDYAWULNEXBD-YULCGJSVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested for the in silico inhibition of acetylcholinesterase
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 371.57, ALogP 4.98, HBA 2, HBD 0, PSA 29.54, QED 0.52
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@](C)(N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: DZDGITMVDYGNLE-GRWWNZOSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor of guinea pig brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 574.73, ALogP 1.61, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: BLNPATOSLCUUSL-IVAOSVALSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor of guinea pig brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 560.7, ALogP 1.22, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): O=C(NC1CC1)N[C@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: YYBSJXRHPDSHKX-LBPRGKRZSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human MT1 melatonin receptor expressed in NIH3T3 cells.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 287.36, ALogP 1.66, HBA 3, HBD 2, PSA 53.6, QED 0.89
Compound (SMILES): CCCNC(=O)N[C@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: MGTDHASWIXDBRS-LBPRGKRZSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human MT1 melatonin receptor expressed in NIH3T3 cells.
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 289.38, ALogP 1.91, HBA 3, HBD 2, PSA 53.6, QED 0.89
Compound (SMILES): CN1CCN(C2CC(c3ccccc3)c3ccccc32)CC1(C)C
InChIKey: USXYBVUAZCVLAV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 320.48, ALogP 4.29, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): N=C(N)NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: MHSALEQAXYJWDB-PMACEKPBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against hydrolysis of human alpha thrombin
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 504.61, ALogP -0.15, HBA 6, HBD 6, PSA 177.71, QED 0.14
Compound (SMILES): CCOC(=O)C(CCc1ccc(C(=N)N)cc1)Cn1cnc2ccc(C(=N)N)cc21
InChIKey: ONCZGANFIGDBJF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 406.49, ALogP 2.42, HBA 6, HBD 4, PSA 143.86, QED 0.24
Compound (SMILES): O=C(N[C@@H]1Cc2ccccc2N(Cc2ccccn2)C1=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: RWBPBDNBISBDEB-OAQYLSRUSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 430.89, ALogP 4.1, HBA 3, HBD 2, PSA 78.09, QED 0.51
Compound (SMILES): CCCCCCCCCCCCN1NN=C(NC(=O)Nc2c(C(C)C)cccc2C(C)C)N1
InChIKey: YRKPVPVLUCDNRF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase 1 inhibition in vitro measured in rabbit intestinal microsomes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 458.7, ALogP 6.57, HBA 5, HBD 4, PSA 80.79, QED 0.24
Compound (SMILES): O=C(O)CCC(CCCCNS(=O)(=O)c1ccc2ccccc2c1)CCCc1cccnc1
InChIKey: JPHQOWRMODKXHU-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of Thromboxane A2 synthase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 468.62, ALogP 5.19, HBA 4, HBD 2, PSA 96.36, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCCC(CCCc2cccnc2)CCC(=O)O)cc1
InChIKey: YCTQSHYLYBXRHR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of Thromboxane A2 synthase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 432.59, ALogP 4.34, HBA 4, HBD 2, PSA 96.36, QED 0.43
Compound (SMILES): CN1CCN(C2CC(c3cccc(F)c3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: OVWCWUCMWSYGNV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 372.92, ALogP 5.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): [N-]=[N+]=Nc1ccc(S(=O)(=O)NCCCCC(CCCc2cccnc2)CCC(=O)O)cc1
InChIKey: OCTAZXOVGBISQK-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of Thromboxane A2 synthase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.57, ALogP 4.98, HBA 5, HBD 2, PSA 145.12, QED 0.17
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@]2(N)Cc3ccc(O)cc3C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: RKGXCVAISWNJGS-FRUANSSVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor of guinea pig brain membrane
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 572.71, ALogP 1.14, HBA 8, HBD 6, PSA 170.85, QED 0.29
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H]2Cc3ccc(O)cc3CN2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: XUZPZJFWHROOFS-MYGLTJDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor of guinea pig brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 572.71, ALogP 1.36, HBA 8, HBD 6, PSA 156.86, QED 0.29
Compound (SMILES): CN1CCN(C2CC(c3ccccc3F)c3ccc(Cl)cc32)CC1(C)C
InChIKey: BEJFETGIBLFMPS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 372.92, ALogP 5.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC12CCCC2
InChIKey: XPYXUCFHJJCHDH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 398.95, ALogP 5.62, HBA 2, HBD 0, PSA 6.48, QED 0.65
Compound (SMILES): CC1(C)CC(=O)OC(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)C1
InChIKey: IPFXAKYNHZILNT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 392.52, ALogP 5.57, HBA 4, HBD 1, PSA 54.98, QED 0.46
Compound (SMILES): CCNC(=O)N[C@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: CDGKTTRAJGRLKP-NSHDSACASA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human MT1 melatonin receptor expressed in NIH3T3 cells.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 275.35, ALogP 1.52, HBA 3, HBD 2, PSA 53.6, QED 0.88
Compound (SMILES): Fc1ccc(C(OCCC2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: XCEOQSGAJFHDBK-QPJJXVBHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards dopamine transporter (DAT) by using [125I]RTI-55 radioligand
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 447.57, ALogP 6.89, HBA 2, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): Cn1c(=O)c(-c2ccc(-c3ccccc3)cc2)cc2cnc(Nc3ccccc3)nc21
InChIKey: JRPILPQRYRFPBA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of mouse c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.47, ALogP 5.41, HBA 5, HBD 1, PSA 59.81, QED 0.44
Compound (SMILES): Clc1cc2c(oc3c(Cl)c(Cl)c(Cl)cc32)c(Cl)c1Cl
InChIKey: XTAHLACQOVXINQ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 374.86, ALogP 7.51, HBA 1, HBD 0, PSA 13.14, QED 0.37
Compound (SMILES): O=C(Cc1cccs1)NC1CCN(Cc2ccccc2)CC1
InChIKey: PYDAINAPBPYEQW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 3.93 nM (pChEMBL 8.40999984741211)
Descriptors: MW 314.45, ALogP 3.07, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIKey: RSEFMSOKHZWZHB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to human Vasopressin V2 receptor expressed in HeLa cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 266.34, ALogP 3.25, HBA 2, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): Cc1cc(N)ccc1C(=O)N1CCCCc2cc(Cl)ccc21
InChIKey: UCIKIAKPLKSIGJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to human Vasopressin V2 receptor expressed in HeLa cells
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 314.82, ALogP 4.21, HBA 2, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): CCNC(=O)N[C@@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: CDGKTTRAJGRLKP-LLVKDONJSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human MT1 melatonin receptor expressed in NIH3T3 cells.
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 275.35, ALogP 1.52, HBA 3, HBD 2, PSA 53.6, QED 0.88
Compound (SMILES): CNC(=O)N[C@@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: YEWRWUULGQJYFI-SNVBAGLBSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human MT1 melatonin receptor expressed in NIH3T3 cells.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 261.32, ALogP 1.13, HBA 3, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): O=C(N[C@H]1CCN(c2cccc3c2CCO3)C1)C1CC1
InChIKey: MYPJFFALPYPMPA-LBPRGKRZSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human MT1 melatonin receptor expressed in NIH3T3 cells.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 272.35, ALogP 1.73, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C(NC1Cc2ccccc2N(Cc2n[nH]c(-c3ncc[nH]3)n2)C1=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: IILQGMLKKLQHOW-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 486.92, ALogP 3.22, HBA 5, HBD 4, PSA 135.45, QED 0.3
Compound (SMILES): CCCCCCCCCCCCn1cnc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1
InChIKey: CACGIEHSSQYSOW-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase 1 inhibition in vitro measured in rabbit intestinal microsomes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 455.69, ALogP 8.09, HBA 4, HBD 2, PSA 71.84, QED 0.27
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus type A H3N2 neuraminidase
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCCCCCCCCCc1cc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)on1
InChIKey: SZHCMIYNUQMVGQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase 1 inhibition in vitro measured in rabbit intestinal microsomes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 427.63, ALogP 8.25, HBA 3, HBD 2, PSA 67.16, QED 0.32
Compound (SMILES): OCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC12CCCC2
InChIKey: QIFYCDNAYDWBME-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 428.98, ALogP 4.98, HBA 3, HBD 1, PSA 26.71, QED 0.74
Compound (SMILES): O=C(Cc1ccccc1F)NC1CCN(Cc2ccc(I)cc2)CC1
InChIKey: PRODIGWKNWNSIR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 452.31, ALogP 3.75, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): N=C(N)NCCCCSC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: GYNPTMLMIWOLAM-FPOVZHCZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 507.68, ALogP 1.47, HBA 6, HBD 5, PSA 148.61, QED 0.17
Compound (SMILES): CC(NC(C(=O)O)C1CCCN1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O
InChIKey: MNZVVFGQFXOMMR-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 651.72, ALogP 1.09, HBA 7, HBD 6, PSA 205.68, QED 0.17
Compound (SMILES): FC(F)(F)c1cc(COCC(c2cccs2)N2CCNCC2)cc(C(F)(F)F)c1
InChIKey: SYKPKIXOVNHMMP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.44, ALogP 4.95, HBA 4, HBD 1, PSA 24.5, QED 0.65
Compound (SMILES): C=Cc1ccc(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)cc1C=C
InChIKey: NZUGQDNKOUVIOO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 484.48, ALogP 6.17, HBA 3, HBD 1, PSA 24.5, QED 0.45
Compound (SMILES): C=Cc1cccc(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)c1C=C
InChIKey: PDKAKBKHMCQDHQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 484.48, ALogP 6.17, HBA 3, HBD 1, PSA 24.5, QED 0.45
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(Cc2cccc(I)c2)CC1
InChIKey: GLVANOCJUJOCDD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 434.32, ALogP 3.61, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(Cc2ccc(F)cc2)CC1
InChIKey: WGGXFIHFZZFKAA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 6.59 nM (pChEMBL 8.180000305175781)
Descriptors: MW 326.42, ALogP 3.15, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(C(F)(F)F)c2C(F)(F)F)CC1
InChIKey: RCIAZGDKPJKNPZ-QHHAFSJGSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range(3-6)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 561.5, ALogP 5.98, HBA 5, HBD 1, PSA 76.07, QED 0.36
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c([N+](=O)[O-])c2)CC1
InChIKey: UAGAHTYBWKROHT-XVNBXDOJSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range(120-140)
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 469.52, ALogP 3.22, HBA 7, HBD 0, PSA 102.22, QED 0.38
Compound (SMILES): c1csc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)c1
InChIKey: FBZIPLZZCYHKRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The compound was tested for the binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 349.46, ALogP 3.27, HBA 6, HBD 0, PSA 36.67, QED 0.57
Compound (SMILES): O=C(C1CCCCC1)N(CCN1CCN(c2ccccc2OCCF)CC1)c1ccccn1
InChIKey: AHQWOKUFGWQUMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT in rat hippocampus
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 454.59, ALogP 4.17, HBA 5, HBD 0, PSA 48.91, QED 0.57
Compound (SMILES): O=C(C1CCCCC1)N(CCN1CCN(c2ccccc2OCCCF)CC1)c1ccccn1
InChIKey: YLLPFNFBGCFMEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT in rat hippocampus
Measurement: IC50 = 6.05 nM (pChEMBL 8.220000267028809)
Descriptors: MW 468.62, ALogP 4.56, HBA 5, HBD 0, PSA 48.91, QED 0.48
Compound (SMILES): Cc1ccc2c(c1)C1=NN(CC(=O)O)C(=O)CC1CC2
InChIKey: YFCNSROCJRHOCS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Evaluated for inhibition of Aldose reductase 2
Measurement: IC50 = 63500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 272.3, ALogP 1.58, HBA 3, HBD 1, PSA 69.97, QED 0.89
Compound (SMILES): C=CC(=O)N(CCCN1CCOCC1)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: OCBRGIXVRJXGMM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 497.4, ALogP 3.77, HBA 7, HBD 1, PSA 83.48, QED 0.47
Compound (SMILES): CC(NC(C(=O)O)C1CCCN1C(=O)NC(CCCCN)C(=O)N1C(=O)CCC1C(=O)O)C(=O)N1CCCC1C(=O)O
InChIKey: UAJCZGOCKUWCRG-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 596.64, ALogP -1.23, HBA 9, HBD 6, PSA 239.98, QED 0.14
Compound (SMILES): CCN(CC)C(=O)CCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: CJAFXZUPRJLMRZ-FGZHOGPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for its binding affinity towards Cannabinoid receptor 1 (CB1)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 441.66, ALogP 6.71, HBA 3, HBD 1, PSA 49.77, QED 0.36
Compound (SMILES): C=CC(=O)N(CCN(C)C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: JXKNVASLVHCEQV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 441.33, ALogP 3.61, HBA 6, HBD 1, PSA 74.25, QED 0.57
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCC#N)cc1OC2(C)C
InChIKey: NRYDKTYSKCVXEI-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for its binding affinity towards Cannabinoid receptor 1 (CB1)
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 367.53, ALogP 6.36, HBA 3, HBD 1, PSA 53.25, QED 0.49
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCC(C#N)c3ccccc3)cc1OC2(C)C
InChIKey: IIQQQYZNKDCKQP-NYJWAPBASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for its binding affinity towards Cannabinoid receptor 1 (CB1)
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 457.66, ALogP 8.15, HBA 3, HBD 1, PSA 53.25, QED 0.34
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCC(O)C#N)cc1OC2(C)C
InChIKey: BKKMOWQXXQOKTO-OMKBGSMGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for its binding affinity towards Cannabinoid receptor 1 (CB1)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 383.53, ALogP 5.34, HBA 4, HBD 2, PSA 73.48, QED 0.53
Compound (SMILES): Cn1ccc2cc(Sc3ccc(/C=C/C(=O)N4CCC(C(=O)O)CC4)c(C(F)(F)F)c3C(F)(F)F)ccc21
InChIKey: QCABIGRYALYSAQ-XVNBXDOJSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range(5-5)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 556.53, ALogP 6.7, HBA 4, HBD 1, PSA 62.54, QED 0.28
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(C(F)(F)F)c1C(F)(F)F
InChIKey: SVJJYZFYKBOVBA-VQHVLOKHSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range(4-6)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 533.49, ALogP 6.22, HBA 4, HBD 1, PSA 66.84, QED 0.35
Compound (SMILES): Oc1nc2cc(N=C=S)ccc2c(O)c1-c1cccc(Oc2ccccc2)c1
InChIKey: OCUAUPYUQHXORS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]-5-7 dichlorokynurenic acid ([3H]- DCKA) from N-methyl-D-aspartate glutamate receptor glycine site of rat brain membrane homogenate
Measurement: Ki = 64.3 nM (pChEMBL 7.190000057220459)
Descriptors: MW 386.43, ALogP 5.84, HBA 6, HBD 2, PSA 74.94, QED 0.34
Compound (SMILES): N#CCCN(CCCN1CCOCC1)CN1C(=O)c2ccccc2C1=O
InChIKey: YWAYIZIRYOLBEC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to compete with [3H]YM-09151-2 binding to the human dopamine receptor D3 transfected in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 1.18, HBA 6, HBD 0, PSA 76.88, QED 0.65
Compound (SMILES): CC(=O)N(C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VPOYXIYUORUTSW-VCJWWASDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested for the in silico inhibition of acetylcholinesterase
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.67, ALogP 5.44, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): C/C=C(\C)C(=O)NC1=CC[C@@]2(C)[C@@H](CC[C@H]3C4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O
InChIKey: VWQAUBJBEMSAFZ-WVVIAQNPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested for the in silico inhibition of acetylcholinesterase
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 440.67, ALogP 5.35, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): O=C(O)CCC(CCCCNS(=O)(=O)c1ccc(F)cc1)CCCc1cccnc1
InChIKey: TYYCNSUODPEVQP-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of Thromboxane A2 synthase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 436.55, ALogP 4.17, HBA 4, HBD 2, PSA 96.36, QED 0.43
Compound (SMILES): CCCCN1C/C(=C\c2ccc(Br)cc2)C(=O)/C(=C/c2ccc(Br)cc2)C1
InChIKey: GKKJKAMKDCHOIM-IWGRKNQJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to compete with [3H]YM-09151-2 binding to the human dopamine receptor D3 transfected in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 489.25, ALogP 6.36, HBA 2, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccc(Oc2ccc(F)cc2)cc1)[C@H](C)c1ccccc1
InChIKey: RXABMMVHUSZKIM-OAQYLSRUSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) from rabbit intestinal microsomes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 547.72, ALogP 8.56, HBA 5, HBD 1, PSA 54.46, QED 0.21
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: PCRKFWDIMUJRAW-DUXPYHPUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 384.24, ALogP 4.05, HBA 5, HBD 2, PSA 79.8, QED 0.66
Compound (SMILES): Nc1ccn([C@@H]2CS[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIKey: YLEQMGZZMCJKCN-NKWVEPMBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase assessed as L-3'-azido-NTP incorporation in nascent DNA
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 469.2, ALogP -0.24, HBA 12, HBD 5, PSA 229.96, QED 0.31
Compound (SMILES): Nc1nc(=O)n([C@@H]2CS[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1F
InChIKey: WIEOLFZNMKSGEX-NTSWFWBYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Equilibrium binding constant at the active site of HIV-1 reverse transcriptase
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 487.19, ALogP -0.1, HBA 12, HBD 5, PSA 229.96, QED 0.3
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2ccc(Oc3ccc(F)cc3)cc2)C2CCCCCC2)c(C)n1
InChIKey: XBHQAUGSXPGHKS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) from rabbit intestinal microsomes
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 475.61, ALogP 7.7, HBA 3, HBD 1, PSA 54.46, QED 0.37
Compound (SMILES): C[C@@H]1CCN(C(=O)CNS(=O)(=O)c2ccc3ccccc3c2)[C@@H](C(=O)NCCCCN=C(N)N)C1
InChIKey: BMKWMFKZPTXTOT-DYESRHJHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 502.64, ALogP 0.92, HBA 5, HBD 4, PSA 159.98, QED 0.21
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(Cc2cccc(F)c2)CC1
InChIKey: ZCQWAILHQFYOLQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 8.22 nM (pChEMBL 8.09000015258789)
Descriptors: MW 326.42, ALogP 3.15, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(=O)O[C@@H]1C2CC[C@H]3C4CC=C([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC[C@@H]1NC(=O)C=C(C)C
InChIKey: SYWAOYCXRQDRLP-VLNZMSLLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested for the in silico inhibition of acetylcholinesterase
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 484.73, ALogP 5.51, HBA 4, HBD 1, PSA 58.64, QED 0.32