lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCSc1nnc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1C(C)=O
InChIKey: SCZADDSZHZAKHC-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 543.82, ALogP 9.23, HBA 6, HBD 2, PSA 88.91, QED 0.15
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: KVMSWMUZFCLLFV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor (PR) in an assay using PRE-luciferase plasmid co-transfected CV-1 cells
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 296.3, ALogP 4.16, HBA 3, HBD 1, PSA 62.12, QED 0.86
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3cc(F)cc(Cl)c3)cc21
InChIKey: QFJFPUFDMQGULL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor (PR) in an assay using PRE-luciferase plasmid co-transfected CV-1 cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 305.74, ALogP 4.94, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CCCC[C@H](NC(C)=O)[C@@H]1CC(C(=O)O)C[C@H]1N=C(N)N
InChIKey: FOEDJODWGAJPQM-HSTDOPHLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 298.39, ALogP 0.43, HBA 3, HBD 4, PSA 130.8, QED 0.4
Compound (SMILES): CCCC[C@H](NC(C)=O)[C@@H]1C[C@@H](C(=O)O)C[C@H]1N=C(N)N
InChIKey: FOEDJODWGAJPQM-NOOOWODRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 298.39, ALogP 0.43, HBA 3, HBD 4, PSA 130.8, QED 0.4
Compound (SMILES): O=C(/C=C/C(F)(F)F)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: IINXAWRVTBPNCW-VOTSOKGWSA-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 = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 437.22, ALogP 5.19, HBA 4, HBD 2, PSA 66.91, QED 0.55
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3c(N)[nH]nc3c2)n1
InChIKey: AEYDPNMBTYKTBF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (FXa)
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 487.55, ALogP 3.21, HBA 7, HBD 4, PSA 161.78, QED 0.3
Compound (SMILES): CCN(CC)CCCN(C)Cc1c(-c2ccccc2)oc(-c2ccccc2)c1Cl
InChIKey: DWHUTCHVMNOMRX-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 = 1381 nM (pChEMBL 5.860000133514404)
Descriptors: MW 410.99, ALogP 6.43, HBA 3, HBD 0, PSA 19.62, QED 0.38
Compound (SMILES): Cc1ncnc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
InChIKey: AHNLHQCSIYSRNV-GRYCIOLGSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27867
Assay: Concentration required for 50% in vitro activity against rat SDH (sorbitol dehydrogenase)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 329.41, ALogP 1.13, HBA 8, HBD 1, PSA 91.16, QED 0.9
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: PUQPKVFFZKBJLD-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 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 372.92, ALogP 5.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3cc(C#N)ccc3[nH]2)Cc2ccccc21
InChIKey: VDFAECYBULQGGS-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 344.37, ALogP 2.36, HBA 3, HBD 2, PSA 88.99, QED 0.75
Compound (SMILES): c1ccc(-c2nc(SCCC3OCCCO3)[nH]c2-c2ccccc2)cc1
InChIKey: BFWSSKVDOQTWRR-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 366.49, ALogP 4.99, HBA 4, HBD 1, PSA 47.14, QED 0.62
Compound (SMILES): c1ccc(-c2nc(SCC3OCCCO3)[nH]c2-c2ccccc2)cc1
InChIKey: XETLPYVHMQTADL-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 352.46, ALogP 4.6, HBA 4, HBD 1, PSA 47.14, QED 0.68
Compound (SMILES): CN[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: NLOJUKSOUNWUSW-NUOWXSDFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested for the in silico inhibition of acetylcholinesterase
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 360.63, ALogP 5.18, HBA 2, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): CN1CCN(C2CC(c3ccccc3)c3ccccc32)CC1
InChIKey: PBNIVFQAAKTXAH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: The compound was tested for the binding affinity against Dopamine receptor D1 activity is expressed as IC50 values.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 292.43, ALogP 3.51, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ATEVNLOMRGILER-KJHMZRPRSA-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 657.78, ALogP 0.49, HBA 7, HBD 8, PSA 229.98, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OCURDSFJZGMSIH-BEVIMSPHSA-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 600.68, ALogP 0.38, HBA 6, HBD 7, PSA 203.96, QED 0.11
Compound (SMILES): CN1CCN(C2CC(c3ccccc3)c3ccc(Cl)cc32)CC1
InChIKey: OUTQVQKOJHLKNN-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 326.87, ALogP 4.16, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CCCCCCCCCCCCn1cnnc1NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: ADIINPQXGUOOJD-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 455.69, ALogP 8.09, HBA 4, HBD 2, PSA 71.84, QED 0.27
Compound (SMILES): CCCCCCCCCCCCn1ncnc1NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: PFDJLKXJMXYXBY-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 455.69, ALogP 8.09, HBA 4, HBD 2, PSA 71.84, QED 0.27
Compound (SMILES): COc1cccc(-c2ccc3c(c2)C(C)(C)OC(=O)N3)c1
InChIKey: XCKPZLTYDJLOFR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor (PR) in an assay using PRE-luciferase plasmid co-transfected CV-1 cells
Measurement: IC50 = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 283.33, ALogP 4.16, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1C[C@@H](C(=O)O)C[C@H]1N=C(N)N
InChIKey: FOCBRFMNUQOMCY-LPWJVIDDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 312.41, ALogP 0.68, HBA 3, HBD 4, PSA 130.8, QED 0.41
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(B(O)O)c2)n1
InChIKey: IATABIGBXJIAJO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (FXa)
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 476.32
Compound (SMILES): Cc1cn(-c2nccc(N3C[C@@H](C)N(c4ccnc([C@@H](C)O)n4)[C@@H](C)C3)n2)c(C)n1
InChIKey: WEMUMVQYFQWGAP-OWCLPIDISA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27867
Assay: Concentration required for 50% in vitro activity against rat SDH (sorbitol dehydrogenase)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 408.51, ALogP 2.23, HBA 9, HBD 1, PSA 96.09, QED 0.7
Compound (SMILES): Cc1nc(C)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
InChIKey: FTEQMUXMWCGJAF-GRYCIOLGSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27867
Assay: Concentration required for 50% in vitro activity against rat SDH (sorbitol dehydrogenase)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 343.44, ALogP 1.44, HBA 8, HBD 1, PSA 91.16, QED 0.89
Compound (SMILES): CNCCOc1ccccc1
InChIKey: GUMBNOITRNRLCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity to the human recombinant 5-hydroxytryptamine 1B receptor
Measurement: Ki = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 151.21, ALogP 1.28, HBA 2, HBD 1, PSA 21.26, QED 0.65
Compound (SMILES): Cc1nc(CO)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
InChIKey: ACFWCBJOCUJDOU-GRYCIOLGSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27867
Assay: Concentration required for 50% in vitro activity against rat SDH (sorbitol dehydrogenase)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 359.43, ALogP 0.62, HBA 9, HBD 2, PSA 111.39, QED 0.81
Compound (SMILES): CN[C@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JWXHDRKYNVTFGQ-CLAROIROSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 574.73, ALogP 1.48, HBA 8, HBD 6, PSA 156.86, QED 0.26
Compound (SMILES): OCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: KHGDILJGZLKKBP-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 358.43, ALogP 3.15, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CO[C@]1(C)C[C@H](O)C[C@@H](CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)O1
InChIKey: BRJDYUXCQJFARR-MSYCTHLASA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.54, ALogP 4.74, HBA 5, HBD 2, PSA 67.37, QED 0.57
Compound (SMILES): CO[C@@H]1C[C@@](C)(O)C[C@H](CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)O1
InChIKey: JNJRDSMXUNXNRZ-MSYCTHLASA-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 410.54, ALogP 4.74, HBA 5, HBD 2, PSA 67.37, QED 0.57
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Br)cc32)CC1(C)C
InChIKey: NAYPPFWCBZMRQV-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 417.37, ALogP 5.19, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): COc1ccc2[nH]c(C(=O)NC3Cc4ccccc4N(C)C3=O)cc2c1
InChIKey: VGPGYTIRMRNAKF-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 349.39, ALogP 2.49, HBA 3, HBD 2, PSA 74.43, QED 0.76
Compound (SMILES): CCc1ccc2[nH]c(C(=O)NC3Cc4ccccc4N(C)C3=O)cc2c1
InChIKey: VHWQXQNPLMETQZ-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 347.42, ALogP 3.05, HBA 2, HBD 2, PSA 65.2, QED 0.76
Compound (SMILES): CCCCCCN1NN=C(NC(=O)Nc2c(C(C)C)cccc2C(C)C)N1
InChIKey: OTJKMNZIGFIRST-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 374.53, ALogP 4.23, HBA 5, HBD 4, PSA 80.79, QED 0.51
Compound (SMILES): C/C=C(\C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4=CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O
InChIKey: GCHGDPVSONOHQE-PNUJEHDGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro anticholinesterase activity was determined against acetylcholinesterase from Torpedo californica
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 438.66, ALogP 5.07, HBA 3, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): O=C1[C@H]2CCCN2C(=O)C(Cc2ccc3ccccc3c2)SCCN1Cc1c[nH]c2ccccc12
InChIKey: JEZUIQYFKOKBQK-AVJYQCBHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse Melanocortin 1 receptor (mMC1R)
Measurement: EC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 483.64, ALogP 5, HBA 3, HBD 1, PSA 56.41, QED 0.44
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QUJYNQNEIBPIMD-ITEAAPOESA-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 463.54, ALogP 0.93, HBA 4, HBD 5, PSA 146.18, QED 0.3
Compound (SMILES): COc1ccc2c(c1)C(N1CCN(CCO)CC1)CC2c1ccc(F)cc1
InChIKey: WCIMNWWUWRWLBO-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 370.47, ALogP 3.02, HBA 4, HBD 1, PSA 35.94, QED 0.88
Compound (SMILES): CC(C)c1ccc2c(c1)C(N1CCN(CCO)CC1)CC2c1ccc(F)cc1
InChIKey: LUZRJLPCCNZOME-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 382.52, ALogP 4.14, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): CCC1(CC)CN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CCN1C
InChIKey: SWKUTDHWEYGQHY-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 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 400.97, ALogP 5.86, HBA 2, HBD 0, PSA 6.48, QED 0.63
Compound (SMILES): CC1(C)CN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CCN1CCCO
InChIKey: LYDWOPLSIWWSOT-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 416.97, ALogP 4.83, HBA 3, HBD 1, PSA 26.71, QED 0.76
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3[nH]nc(N)c3c2)n1
InChIKey: OHEKCCOBFUNVPU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (FXa)
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 487.55, ALogP 3.21, HBA 7, HBD 4, PSA 161.78, QED 0.3
Compound (SMILES): CCCN(C)CCCOc1ccccc1C1CCCC1
InChIKey: RLSYLPDNQBLNLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity to the human recombinant 5-hydroxytryptamine 1B receptor
Measurement: Ki = 1205 nM (pChEMBL 5.920000076293945)
Descriptors: MW 275.44, ALogP 4.45, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CCCCN(CCCC)CCOc1cccc2ccccc12
InChIKey: WZRQHWJXDADERL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue using [3H]OH-DPAT as radioligand.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 299.46, ALogP 5.12, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(CCC)c1=O
InChIKey: FFFABWVTHTUZHH-MDZDMXLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes.
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 382.85, ALogP 2.76, HBA 6, HBD 0, PSA 61.82, QED 0.64
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: DAGFPIIJRDEUGX-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]R-PIA to Adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 354.8, ALogP 1.89, HBA 6, HBD 0, PSA 61.82, QED 0.67
Compound (SMILES): C#CCn1c(=O)c2[nH]c(/C=C/c3cccc(Cl)c3)nc2n(C)c1=O
InChIKey: ZYDYAVJMULQDAX-BQYQJAHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]R-PIA to Adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 340.77, ALogP 1.88, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): Cc1ccncc1CCCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCC(=O)O
InChIKey: AYCXRQBBLSMBJB-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 467.03, ALogP 5, HBA 4, HBD 2, PSA 96.36, QED 0.38
Compound (SMILES): Cc1cccc2nc(N3CCN(C)CC3)c3cccn3c12
InChIKey: FPAYIRCICWYDAX-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 280.38, ALogP 2.55, HBA 4, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): CC(C)=CCC/C(C)=C/CCN1N=C(NC(=O)Nc2c(C(C)C)cccc2C(C)C)NN1
InChIKey: VUAXIKJRSOWNQK-DEDYPNTBSA-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 440.64, ALogP 5.73, HBA 5, HBD 4, PSA 80.79, QED 0.37
Compound (SMILES): CCCCCCCCN1NN=C(NC(=O)Nc2c(C(C)C)cccc2C(C)C)N1
InChIKey: JADJVFAPYMGNDE-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 402.59, ALogP 5.01, HBA 5, HBD 4, PSA 80.79, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)C(N1CCN(CCO)CC1)CC2c1ccc(F)cc1
InChIKey: PIFJXKYJXNZXRB-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 354.47, ALogP 3.32, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(-c3ccc(O)c(C)c3)cs2)cc1
InChIKey: JNLUXBUTTJOENI-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat kidney Kynurenine 3-hydroxylase.
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 360.46, ALogP 3.93, HBA 5, HBD 2, PSA 79.29, QED 0.74
Compound (SMILES): CC1CN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CCN1C
InChIKey: NDIIKLHONTYYRL-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 358.89, ALogP 4.69, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CC1CN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)C(C)CN1C
InChIKey: VPBCZFXEYITWLJ-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 372.92, ALogP 5.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): c1ccc(-c2nc(SCC3CCCCC3)[nH]c2-c2ccccc2)cc1
InChIKey: OTOITCXQTIAIEG-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 348.52, ALogP 6.42, HBA 2, HBD 1, PSA 28.68, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCS(=O)(=O)c1n[nH]c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1
InChIKey: BVINHGIAJWVZON-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 533.78, ALogP 7.78, HBA 5, HBD 3, PSA 116.84, QED 0.18
Compound (SMILES): C/C=C(\C)C(=O)N[C@H]1C(OC(C)=O)C[C@@]2(C)C(CC[C@H]3C4CC=C([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)[C@H]1OC(C)=O
InChIKey: SHJJWNZZBFZGIB-GOBYDMEKSA-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 542.76, ALogP 5.05, HBA 6, HBD 1, PSA 84.94, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1
InChIKey: GPMWAEARSGRRPQ-NRFANRHFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of Prolyl endopeptidase
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 443.59, ALogP 3.65, HBA 4, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): O=C(NCCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1)OCc1ccccc1
InChIKey: SWMVJSGYBKUJEQ-DEOSSOPVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of Prolyl endopeptidase
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 463.58, ALogP 3.66, HBA 4, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): O=C([C@@H]1Cc2ccccc2CN1C(=O)Cc1ccc(C(F)(F)F)cc1)N1CCCC1
InChIKey: CTXODVNSNBWUDT-FQEVSTJZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of Prolyl endopeptidase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 416.44, ALogP 3.82, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): O=C([O-])CCC(C/C=C/c1cccnc1)CCCCNS(=O)(=O)c1ccc(Cl)cc1.[K+]
InChIKey: CBWZRTNRMCUSKC-CDQVLDCRSA-M
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of Thromboxane A2 synthase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 450.99, ALogP 4.77, HBA 4, HBD 2, PSA 96.36, QED 0.43
Compound (SMILES): CC1CCN(c2ccc(C(=O)N3CCCCc4ccccc43)c(Cl)c2)C1
InChIKey: XYFVVVNJTQLXTL-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 368.91, ALogP 5.17, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): C[C@H]1N(C)CCc2cc(Cl)c(O)cc2[C@@]1(C)c1ccccc1
InChIKey: SQJIIXSSALZMDR-BFUOFWGJSA-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 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 315.84, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)C(N1CCN(C)CC1)CC2c1ccc(F)cc1
InChIKey: ZLENAKCUDMRTST-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 324.44, ALogP 3.96, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC(C(=O)O)C1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: RONLONYAIBUEKT-IBGZPJMESA-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 425.87, ALogP 2.71, HBA 3, HBD 3, PSA 102.5, QED 0.56
Compound (SMILES): c1ccc(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: ROTUJQFQEFHPJK-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 342.47, ALogP 6.04, HBA 2, HBD 1, PSA 28.68, QED 0.45
Compound (SMILES): CCCCCCCCCCCCC[S+]([O-])c1n[nH]c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1
InChIKey: LLAOUPGRBAILMD-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 517.78, ALogP 8.11, HBA 4, HBD 3, PSA 105.76, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCSc1n[nH]c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1
InChIKey: XMOXRGHOOOIJLC-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 501.79, ALogP 9.1, HBA 4, HBD 3, PSA 82.7, QED 0.15
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCCCc4ccccc43)c(Cl)c2)n1
InChIKey: DAJTYMRNVHIRNN-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 365.86, ALogP 4.82, HBA 3, HBD 0, PSA 38.13, QED 0.65
Compound (SMILES): O=C(O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCn1ccnc1
InChIKey: YYPXONRCPHTUGC-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 441.98, ALogP 3.95, HBA 5, HBD 2, PSA 101.29, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIKey: BIFVAKUCWOQMRB-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat kidney Kynurenine 3-hydroxylase.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 399.32, ALogP 5.23, HBA 4, HBD 1, PSA 59.06, QED 0.65
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nc(-c3cc(C(F)(F)F)ccc3F)cs2)cc1
InChIKey: FKPKAHJGASPYDU-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat kidney Kynurenine 3-hydroxylase.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 417.41, ALogP 4.35, HBA 5, HBD 2, PSA 85.08, QED 0.49
Compound (SMILES): C[C@@]1(O)CC(=O)OC(CSc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)[nH]2)C1
InChIKey: FMJQCVBGWBYGRN-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 463.39, ALogP 5.6, HBA 5, HBD 2, PSA 75.21, QED 0.38
Compound (SMILES): C[C@@]1(O)CC(=O)OC(CSc2nc(-c3ccccc3Cl)c(-c3ccccc3Cl)[nH]2)C1
InChIKey: VEJIXILKOCDFDI-OGDGHAERSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 463.39, ALogP 5.6, HBA 5, HBD 2, PSA 75.21, QED 0.38
Compound (SMILES): CCCCCCCCCCCCc1cc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)on1
InChIKey: CYWOEDOCMPEDFM-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 455.69, ALogP 9.03, HBA 3, HBD 2, PSA 67.16, QED 0.26
Compound (SMILES): C/C=C(\C)C(=O)N[C@@H]1C=C2CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O
InChIKey: HPMZAZCMGAGHFS-SYDZCELUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested for the in silico inhibition of acetylcholinesterase
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.69, ALogP 4.94, HBA 3, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): CN[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@H](C)N(C)C)=CC[C@@H]32)C1
InChIKey: ODQOCJVSQCAFKC-GSTPBQSSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested for the in silico inhibition of acetylcholinesterase
Measurement: IC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 358.61, ALogP 5.1, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): COC(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)OC
InChIKey: NSOCIUPKPBYNCH-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 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 340.45, ALogP 4.45, HBA 4, HBD 1, PSA 47.14, QED 0.51
Compound (SMILES): c1ccc(-c2nc(SCC3OCCO3)[nH]c2-c2ccccc2)cc1
InChIKey: YLNNMVWQSVEOOD-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 338.43, ALogP 4.21, HBA 4, HBD 1, PSA 47.14, QED 0.71
Compound (SMILES): COc1ccc(-c2nc(SCC3C[C@@](C)(O)CC(=O)O3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: FHPJAMPPGLDSTR-JKSFWZLDSA-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 454.55, ALogP 4.31, HBA 7, HBD 2, PSA 93.67, QED 0.41
Compound (SMILES): C[C@]1(O)CC(=O)OC(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)C1
InChIKey: ZHHBFCYFYVLXKD-IVAFLUGOSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 394.5, ALogP 4.29, HBA 5, HBD 2, PSA 75.21, QED 0.5
Compound (SMILES): CC(=O)O[C@H]1[C@@H](NC(=O)c2ccccc2)[C@@H](O)C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)N(C)C)CC[C@H]4[C@@H]3CC[C@@H]12
InChIKey: PUFTXDSOJLKZCI-JHSINFGJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro anticholinesterase activity against butyrylcholinesterase from torpedo californica
Measurement: IC50 = 17990 nM (pChEMBL 4.75)
Descriptors: MW 524.75, ALogP 4.91, HBA 5, HBD 2, PSA 78.87, QED 0.54
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-OOYIDZMOSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 586.74, ALogP 1.79, HBA 8, HBD 6, PSA 156.86, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc(-c3cc(C(F)(F)F)ccc3F)cs2)cc1OC
InChIKey: HEONEOMFRWFNEL-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat kidney Kynurenine 3-hydroxylase.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 462.45, ALogP 4.79, HBA 6, HBD 1, PSA 77.52, QED 0.53
Compound (SMILES): CC1=CC(=O)OC(CSc2nc(-c3ccccc3Cl)c(-c3ccccc3Cl)[nH]2)C1
InChIKey: ONRSNSXYNLHFMA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 445.37, ALogP 6.4, HBA 4, HBD 1, PSA 54.98, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCN1NN=C(NC(=O)Nc2c(C(C)C)cccc2C(C)C)N1
InChIKey: PHMCNJPSRGAXPU-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 472.72, ALogP 6.96, HBA 5, HBD 4, PSA 80.79, QED 0.21
Compound (SMILES): c1ccc2c3c([nH]c2c1)CCN1CCN(CCc2ccncc2)CC31
InChIKey: JLPQEMCCJSONLS-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 332.45, ALogP 3.02, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): CCn1c2ccccc2c2cc(NCCCN(C)C)ccc21
InChIKey: FESITOSQGDHYSA-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 295.43, ALogP 4.18, HBA 3, HBD 1, PSA 20.2, QED 0.69
Compound (SMILES): CCCC(=O)N[C@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: AUJCIORXQAONNC-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 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 274.36, ALogP 2.12, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CCCCCCCCCCCCCc1cc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)on1
InChIKey: TZPGCGKYHPPJRL-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 469.71, ALogP 9.42, HBA 3, HBD 2, PSA 67.16, QED 0.24
Compound (SMILES): CN1CCN(C2CC(c3ccsc3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: JUUYXOLEDYTRCB-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 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 360.95, ALogP 5, HBA 3, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIKey: PRCXSDHAGJJCKC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor (PR) in an assay using PRE-luciferase plasmid co-transfected CV-1 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 305.74, ALogP 4.94, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@]2(N)CCc3cc(O)ccc3C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: YPQPSKVGWWFRCZ-WENLUUPESA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 586.74, ALogP 1.53, HBA 8, HBD 6, PSA 170.85, QED 0.28
Compound (SMILES): C1=C(c2ccccc2)CCN(C[C@@H]2CCC=C(c3ccccc3)C2)C1
InChIKey: XBGWTWPYCTZIIE-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine D2 receptor in rat striatum.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 329.49, ALogP 5.66, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCCCCCCCCCCCc1n[nH]c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1
InChIKey: ORQSBLPWXQKLNL-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 455.69, ALogP 8.16, HBA 3, HBD 3, PSA 82.7, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCc1nnc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)o1
InChIKey: MYSYRAZWEDQJQS-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 470.7, ALogP 8.81, HBA 4, HBD 2, PSA 80.05, QED 0.24
Compound (SMILES): CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
InChIKey: HFHZKZSRXITVMK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 3.49, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3ccc(Cl)cc3)cc21
InChIKey: ZFFAAIRKIJZJRS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor (PR) in an assay using PRE-luciferase plasmid co-transfected CV-1 cells
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 287.75, ALogP 4.8, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3cccc(Cl)c3)cc21
InChIKey: VMPIROWONHUKCP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor (PR) in an assay using PRE-luciferase plasmid co-transfected CV-1 cells
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 287.75, ALogP 4.8, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CCCN(CCC)CN1C(=O)c2ccccc2C1=O
InChIKey: MQRWFRAFKLPMBJ-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 260.34, ALogP 2.36, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): O=C(OC1(c2nccc3ccccc23)CCN(CCc2ccccc2)CC1)c1ccccc1
InChIKey: XJAPKZGXYLZNIK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 436.56, ALogP 5.63, HBA 4, HBD 0, PSA 42.43, QED 0.37
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIKey: DEFQWBMGFWZHNA-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat kidney Kynurenine 3-hydroxylase.
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 403.49, ALogP 4.64, HBA 6, HBD 1, PSA 102.2, QED 0.48
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3c(Cl)cccc3[nH]2)Cc2ccccc21
InChIKey: HSLSUYMECGEGSU-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 353.81, ALogP 3.14, HBA 2, HBD 2, PSA 65.2, QED 0.74
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3cccc(Cl)c3[nH]2)Cc2ccccc21
InChIKey: FPTUMUAOXPDCRC-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 353.81, ALogP 3.14, HBA 2, HBD 2, PSA 65.2, QED 0.74
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3ccc(-c4ccccc4)cc3[nH]2)Cc2ccccc21
InChIKey: YMSYUDDQGKVPSA-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 395.46, ALogP 4.15, HBA 2, HBD 2, PSA 65.2, QED 0.55
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3ccc(Cl)cc3[nH]2)Cc2ccccc21
InChIKey: WPBXMQUKBSXKHF-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 = 99 nM (pChEMBL 7)
Descriptors: MW 353.81, ALogP 3.14, HBA 2, HBD 2, PSA 65.2, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCc1cc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)on1
InChIKey: ZVIOWPKJZALWHK-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 483.74, ALogP 9.81, HBA 3, HBD 2, PSA 67.16, QED 0.22
Compound (SMILES): NCCCC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)SCCN(CCc2ccccc2)C1=O
InChIKey: AAFBBYLIBYKZEB-RPBOFIJWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse Melanocortin 1 receptor (mMC1R)
Measurement: EC50 = 63400 nM (pChEMBL 4.199999809265137)
Descriptors: MW 478.66, ALogP 3.51, HBA 4, HBD 3, PSA 91.22, QED 0.41
Compound (SMILES): O=C(NC1CCc2ccccc2NC1=O)c1cc2ccccc2[nH]1
InChIKey: YSLNEFBYIHWCQY-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 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 319.36, ALogP 2.85, HBA 2, HBD 3, PSA 73.99, QED 0.68
Compound (SMILES): CCCCCCCCCc1nnc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)s1
InChIKey: APRSOUNCXMPULQ-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 430.66, ALogP 7.72, HBA 4, HBD 2, PSA 66.91, QED 0.34
Compound (SMILES): CN1CCN(C2CC(c3ccccc3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: BYPMJBXPNZMNQD-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 354.93, ALogP 4.94, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3ccccc3Cl)cc21
InChIKey: MGCPANQAGXWBFT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor (PR) in an assay using PRE-luciferase plasmid co-transfected CV-1 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 287.75, ALogP 4.8, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): OCCN1CCN(c2nc3cccc(F)c3n3cccc23)CC1
InChIKey: IPIHDDGZNDWYGD-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 314.36, ALogP 1.74, HBA 5, HBD 1, PSA 44.01, QED 0.8
Compound (SMILES): CC(=O)NCC1(c2ccccc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: VDGZERMDPAAZEJ-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 396.51, ALogP 3.96, HBA 3, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): C[C@@H]1CCN(C(=O)[C@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)[C@@H](C(=O)NCCCCN=C(N)N)C1
InChIKey: XEEMSMVEWYEKLY-VOQZNFBZSA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 532.67, ALogP 0.28, HBA 6, HBD 5, PSA 180.21, QED 0.16
Compound (SMILES): C[C@H]1CCN(C(=O)[C@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)[C@H](C(=O)NCCCCN=C(N)N)C1
InChIKey: XEEMSMVEWYEKLY-HSQYWUDLSA-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 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 532.67, ALogP 0.28, HBA 6, HBD 5, PSA 180.21, QED 0.16