lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C[C@H](O)CP(=O)(O)/C=C/C1=C(c2ccc(F)cc2)c2ccccc2C12CCCC2
InChIKey: AOSODOHQJJPEAM-VUVZNRFTSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase activity by 50%
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 456.45, ALogP 5.07, HBA 3, HBD 3, PSA 94.83, QED 0.51
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CCCC3CCCCC32)CC1
InChIKey: UXEWRPZUKRZGHB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human Nociceptin receptor on CHO cell membranes by [3H]N/OFQ displacement.
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 352.52, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCCCc1ccc(Nc2nc(O)c3[nH]cnc3n2)cc1C
InChIKey: XEKPOYWIOPARLZ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.36, ALogP 3.45, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): CCOC(=O)c1sc(Nc2nc(NCc3ccc(OC)c(OC)c3)c3c(ncn3CC)n2)nc1OC
InChIKey: UIVOBRCKHLHLLQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01062
Assay: Inhibitory concentration against phosphodiesterase 2 from rat kidney
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 513.58, ALogP 3.86, HBA 13, HBD 2, PSA 134.54, QED 0.28
Compound (SMILES): N#Cc1cccc(Nc2nc3ncnc-3c(O)[nH]2)c1
InChIKey: RXGMEHOWSFEEQO-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 252.24, ALogP 1.63, HBA 6, HBD 3, PSA 110.51, QED 0.64
Compound (SMILES): CCN1c2ncc(COc3cccnc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: VMLPTJUPIGUEIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 395.85, ALogP 3.85, HBA 6, HBD 0, PSA 71.45, QED 0.62
Compound (SMILES): O=C([O-])C[C@H](O)CC(O)COc1c(Cl)cc(Cl)cc1C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+]
InChIKey: DHFDEKVMYBIZAL-FVXGQCTOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 511.35, ALogP 5.42, HBA 4, HBD 3, PSA 86.99, QED 0.32
Compound (SMILES): c1ccc(-c2ccc(SC3CN4CCC3CC4)cc2)cc1
InChIKey: QOERRAODVJQNGQ-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 295.45, ALogP 4.54, HBA 2, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): c1ccc(-c2ccc(CC3CN4CCC3CC4)cc2)cc1
InChIKey: QBLZXWRXSWVMCP-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 277.41, ALogP 4.24, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): O=C(NCCN1CCN(Cc2ccccc2)CC1)c1ccccc1Cl
InChIKey: SPTDHEOVEZUOPD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 357.88, ALogP 2.89, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CCN1c2ncc(CCc3ccc4ccccc4c3)cc2C(=O)N(C)c2ccc(F)nc21
InChIKey: FESKECLMGVLGFJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 426.5, ALogP 5.3, HBA 4, HBD 0, PSA 49.33, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccccc1C1CCCC1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: ZUMYWWOOYMHLPE-JOHXPNBHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 432.52, ALogP 2, HBA 6, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: BFPUIOQNJUXNHM-ZLTNKZLJSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 470.52, ALogP 1.93, HBA 7, HBD 3, PSA 123.19, QED 0.43
Compound (SMILES): CCN(CC)C(=O)c1[nH]c2c(c1C)C[C@@]1(c3cccc(O)c3)CCN(C)C[C@@H]1C2
InChIKey: HJJZPUSYYMDGED-MHECFPHRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 395.55, ALogP 3.5, HBA 3, HBD 2, PSA 59.57, QED 0.83
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COCC1(O)CN2CCC1CC2
InChIKey: IEGUVCFKGDIKGJ-IMUDMNRXSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 361.57, ALogP 4.88, HBA 3, HBD 1, PSA 32.7, QED 0.44
Compound (SMILES): CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c(C(=O)N(C(C)C)C(C)C)c(C)c3C[C@H]2C1
InChIKey: ZVRPBAYLTRVIMH-KDYSTLNUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 437.63, ALogP 4.67, HBA 3, HBD 2, PSA 59.57, QED 0.71
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COC1CN2CCC1CC2
InChIKey: JYKGVYPJUOEYGA-KGEPYIRSSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 331.54, ALogP 5.52, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): OC1(c2ccc(-c3cccs3)s2)CN2CCC1CC2
InChIKey: FPGHAZYRZGGSPR-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 291.44, ALogP 3.39, HBA 4, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): OC1(c2cccc(-c3ccccc3)c2)CN2CCC1CC2
InChIKey: BBRATLQYMGFDRS-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 279.38, ALogP 3.27, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): N=C(N)c1ccc2c(ccn2CCCCn2ccc3cc(C(=N)N)ccc32)c1
InChIKey: ZTBSRVFCHBNOEV-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition constant against human plasminogen
Measurement: Ki = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 372.48, ALogP 3.64, HBA 4, HBD 4, PSA 109.6, QED 0.23
Compound (SMILES): CN(CCOCCNC(=S)Nc1ccc(OC(F)(F)F)cc1)Cc1ccccc1
InChIKey: RTBUCTZBKMKWAW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory effect on rat Acetylcholinesterase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.49, ALogP 4.02, HBA 4, HBD 2, PSA 45.76, QED 0.44
Compound (SMILES): CCN1c2ncc(N)cc2C(=O)N(C)c2cccnc21
InChIKey: ZQEDJHKILXMIFY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 269.31, ALogP 1.81, HBA 5, HBD 1, PSA 75.35, QED 0.85
Compound (SMILES): N=C(N)c1ccc(Cn2ccc3cc([N+](=O)[O-])ccc32)cc1
InChIKey: TYZQZZRAPZQXLG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant against bovine trypsin
Measurement: Ki = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 294.31, ALogP 2.88, HBA 4, HBD 2, PSA 97.94, QED 0.33
Compound (SMILES): O=C(CCN1CCC(Cc2ccccc2)CC1)Nc1ccccc1
InChIKey: MXLNSGUGFGDRLN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 1513 nM (pChEMBL 5.820000171661377)
Descriptors: MW 322.45, ALogP 3.97, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CCN1c2ncc(CCc3cccc(N)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: XTZOFNNUVVUZHO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 407.91, ALogP 4.25, HBA 5, HBD 1, PSA 75.35, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1C(=O)N1[C@@H](C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2CCC[C@@H]2C(=O)O)CC[C@H]1c1ccccc1
InChIKey: HZGJNOIOQNCQTF-MAPGQBHESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Tested for displacement of [125I]-CCK-8 from Gastrin/Cholecystokinin type B receptor in rat brain.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 692.81, ALogP 5.11, HBA 6, HBD 1, PSA 127.77, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1C(=O)N1[C@@H](C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2CCCC2C(=O)O)CC[C@H]1c1ccccc1
InChIKey: HZGJNOIOQNCQTF-FUJCLPHHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Tested for displacement of [125I]-CCK-8 from Gastrin/Cholecystokinin type B receptor in rat brain.
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 692.81, ALogP 5.11, HBA 6, HBD 1, PSA 127.77, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1C(=O)N1[C@@H](C(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCC(=O)O)CC[C@H]1c1ccccc1
InChIKey: CVNADDFZCBWJEZ-UJOGNLFBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Tested for displacement of [125I]-CCK-8 from Gastrin/Cholecystokinin type B receptor in rat brain.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 652.75, ALogP 4.24, HBA 6, HBD 2, PSA 136.56, QED 0.41
Compound (SMILES): CCN1c2ncc(CCc3ccncc3)cc2C(=O)N(C)c2ccc(I)nc21
InChIKey: KZBYGJHGWIMULJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 485.33, ALogP 4.01, HBA 5, HBD 0, PSA 62.22, QED 0.41
Compound (SMILES): CCN1c2ncc(CCc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: CKKSVVDATCYHNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase K103N
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 392.89, ALogP 4.66, HBA 4, HBD 0, PSA 49.33, QED 0.61
Compound (SMILES): CCN1c2ncc(CCc3ccc(NS(C)(=O)=O)cc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: ZCJQLKFFVWRZLP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 486, ALogP 4.03, HBA 6, HBD 1, PSA 95.5, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: NHIDZXMAMOZUNW-GAUDMLSGSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration of compound required against Caspase-1 compared to acylated dipeptides
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 511.58, ALogP 1.81, HBA 7, HBD 4, PSA 143.06, QED 0.34
Compound (SMILES): O=S(=O)(CC1(O)CN2CCC1CC2)c1ccc(-c2ccccc2)cc1
InChIKey: YCVUUBXTXSXKRZ-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 357.48, ALogP 2.58, HBA 4, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): CN(CCOCCNC(=S)Nc1cccc2ccccc12)Cc1ccccc1
InChIKey: QWSNDOLNOYZUGA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory effect on rat Acetylcholinesterase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.56, ALogP 4.27, HBA 3, HBD 2, PSA 36.53, QED 0.42
Compound (SMILES): COc1ccc2c(c1O)C13CCN(C)C(C2)C12C=CC1(OC)[C@H]3N=C(c3ccccc3)[C@]1(C)C2
InChIKey: ZRGVFUGLXNQEIK-GKGBAPQUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested for its ability to displace [3H]DAMGO from mu opioid receptor in hartley guinea pig brain membrane in the presence of 100 nM of DAMGO
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 456.59, ALogP 4.12, HBA 5, HBD 1, PSA 54.29, QED 0.71
Compound (SMILES): CCN1c2ncc(CCc3ccccc3C)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: DQPBPIBEYGXXRJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.92, ALogP 4.97, HBA 4, HBD 0, PSA 49.33, QED 0.57
Compound (SMILES): CCN1c2ncc(CCc3ccnc(C(=O)OC)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: VECCARSSBYBIFI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 451.91, ALogP 3.84, HBA 7, HBD 0, PSA 88.52, QED 0.43
Compound (SMILES): COCCOc1cc2c(cc1OC)Cc1c(Nc3ccc(Cl)cc3Cl)ncnc1N2
InChIKey: KSKVKJBGARBSTO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 447.32, ALogP 5.21, HBA 7, HBD 2, PSA 77.53, QED 0.38
Compound (SMILES): COc1cc(Nc2ncnc3c2Cc2cc(OC)c(OC)cc2N3)c(Cl)cc1Cl
InChIKey: OASGPOFUPJRABR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 433.3, ALogP 5.2, HBA 7, HBD 2, PSA 77.53, QED 0.45
Compound (SMILES): N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F
InChIKey: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]EBOB binding to drosophila GABA-A receptor (range 1-28)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 437.15, ALogP 4.28, HBA 5, HBD 1, PSA 90.69, QED 0.56
Compound (SMILES): NCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: CZZLKFOCLVIGNZ-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 367.88, ALogP 3.22, HBA 3, HBD 1, PSA 59.22, QED 0.84
Compound (SMILES): CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c(C(=O)N(CC)CC)c(C)c3C[C@H]2C1
InChIKey: LCXJNOQXEGZLDX-UQBPGWFLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity against Opioid receptor delta 1 using [3H][D-Ala2, D-Leu5]-enkephalin as radioligand
Measurement: Ki = 3535 nM (pChEMBL 5.449999809265137)
Descriptors: MW 409.57, ALogP 3.89, HBA 3, HBD 2, PSA 59.57, QED 0.79
Compound (SMILES): O=C([O-])C[C@H](O)CC(O)COc1c(Cl)cc(Cl)cc1C(=O)C1CCCCC1.[Na+]
InChIKey: UOTAEXSMRMOBQX-JRLNIEDVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 419.3, ALogP 3.72, HBA 5, HBD 3, PSA 104.06, QED 0.53
Compound (SMILES): CN(CCOCCNC(=S)NC1CCCCC1)Cc1ccccc1
InChIKey: TWNJMCYHYFBDME-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory effect on rat Acetylcholinesterase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 349.54, ALogP 2.93, HBA 3, HBD 2, PSA 36.53, QED 0.53
Compound (SMILES): CN(CCOCC/N=C(\S)Nc1cccnc1)Cc1ccccc1
InChIKey: ANNNAAMLISZACR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory effect on rat Acetylcholinesterase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.48, ALogP 2.93, HBA 4, HBD 2, PSA 49.75, QED 0.32
Compound (SMILES): CN(CCOCCNC(=S)Nc1ccc(Cl)cc1)Cc1ccccc1
InChIKey: YXIDPUJWSXNQBE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory effect on rat Acetylcholinesterase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 377.94, ALogP 3.78, HBA 3, HBD 2, PSA 36.53, QED 0.51
Compound (SMILES): C[C@@H]1CN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)c2ccccc21
InChIKey: HHXMAUKRPCOLOF-ZHRRBRCNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Receptor binding affinity towards opioid receptor kappa
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 417.38, ALogP 5.32, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): C[C@@H]1Cc2ccccc2[C@H](CN2CCCC2)N1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: JJHUGZVLLUVXKL-ZHRRBRCNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Receptor binding affinity towards opioid receptor kappa
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 417.38, ALogP 5.15, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): OC1(c2ccc(-c3ccc(F)cc3)cc2)CN2CCC1CC2
InChIKey: DBWUTEAWLNNNJV-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 297.37, ALogP 3.41, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CCN1c2ncc(CCc3cccc(N=[N+]=[N-])c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: VJUXOPOSCNTTQJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 433.9, ALogP 5.61, HBA 5, HBD 0, PSA 98.09, QED 0.23
Compound (SMILES): CCN1c2ncc(CCc3cccc(NS(C)(=O)=O)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: YYGQFCOCJWRYJT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 486, ALogP 4.03, HBA 6, HBD 1, PSA 95.5, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1C(=O)N1[C@@H](C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)CC[C@H]1c1ccccc1
InChIKey: SRWIIOHNLRVGGY-MIPYOGIXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Tested for displacement of [125I]-CCK-8 from Gastrin/Cholecystokinin type B receptor in rat brain.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 595.7, ALogP 5.12, HBA 5, HBD 1, PSA 107.46, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1C(=O)N1[C@@H](C(=O)N2CCc3ccccc3C2)CC[C@H]1c1ccccc1
InChIKey: SKAQSYFAUOJFGY-FRXPANAUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Tested for displacement of [125I]-CCK-8 from Gastrin/Cholecystokinin type B receptor in rat brain.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 551.69, ALogP 5.67, HBA 4, HBD 0, PSA 70.16, QED 0.42
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)N[C@@H](CCc1ccccc1)C(=O)N(CCC1CCCCC1)CC(=O)N1CCC[C@H]1C(=O)O
InChIKey: PXBIWIYMDZPXMF-CONSDPRKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Tested for displacement of [125I]-CCK-8 from Gastrin/Cholecystokinin type B receptor in rat brain.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 600.76, ALogP 4.7, HBA 4, HBD 3, PSA 122.81, QED 0.26
Compound (SMILES): O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIKey: YXIFDERYVOQAKL-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of Orai1-mediated store operated Ca2+ entry in human MDA-MB-231 cells assessed as reduction in BAPTA-induced Ca2+ depletion-stimulated SOCE activity preincubated for 15 mins followed by BAPTA addition in presence of extracellular Ca2+ by PBX-based FLIPR assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 433.74, ALogP 5.82, HBA 3, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): COC12C=CC34C[C@@]1(C)C(c1ccccc1)=N[C@H]2C31CCN(C)C4Cc2ccc(O)cc21
InChIKey: DIWFHEYPDQRWTR-IRLVDXFISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested for its ability to displace [3H]DAMGO from mu opioid receptor in hartley guinea pig brain membrane in the presence of 100 nM of DAMGO
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 426.56, ALogP 4.11, HBA 4, HBD 1, PSA 45.06, QED 0.74
Compound (SMILES): CCN1c2ncc(CCc3ccnc(CO)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: NVNZPDYBQNEBRX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 423.9, ALogP 3.55, HBA 6, HBD 1, PSA 82.45, QED 0.63
Compound (SMILES): CCN1c2ncc(CCc3ccnc(C)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: SQZJOEJUKUFRRK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 407.91, ALogP 4.37, HBA 5, HBD 0, PSA 62.22, QED 0.6
Compound (SMILES): O=C([O-])C[C@H](O)CC(O)COc1c(CCCOc2ccc(F)cc2)cc(Cl)cc1C1CCCC1.[Na+]
InChIKey: STOVMJNFRKZMQN-PFYABRPLSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.99, ALogP 5.11, HBA 5, HBD 3, PSA 96.22, QED 0.33
Compound (SMILES): Cc1cccc(CCCOc2ccc(F)cc2)c1OCC(O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: LNPJIIFIQZYJFN-KIKMZWSBSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 406.45, ALogP 3.11, HBA 5, HBD 3, PSA 96.22, QED 0.47
Compound (SMILES): COc1ccc2sc3c(c2c1)NCCNC3=O
InChIKey: YLQOELRYUQBERL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 248.31, ALogP 2.07, HBA 4, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): OC(c1ccc(-c2ccccc2)cc1)C1CN2CCC1CC2
InChIKey: UOKQVHGNNBRNDM-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 293.41, ALogP 3.73, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): Cn1c(=O)c2c(nnn2-c2ccc(Cl)cc2N)n(C)c1=O
InChIKey: ZEOAJOMXAZQEIK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Affinity to A1 adenosine receptor was measured by the displacement of [3H]PIA in bovine brain cortical membrane
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.71, ALogP 0.05, HBA 8, HBD 1, PSA 100.73, QED 0.64
Compound (SMILES): Cn1c(=O)c2nn(-c3ccc(Cl)cc3N)nc2n(C)c1=O
InChIKey: ZLNWLWXOZAQKAC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Affinity to A1 adenosine receptor was measured by the displacement of [3H]PIA in bovine brain cortical membrane
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 306.71, ALogP 0.05, HBA 8, HBD 1, PSA 100.73, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(CC)N=C(CC)/C(=C(/O)OCC)C1c1cccc(-n2ccnc2)c1
InChIKey: OEWJGOOOPDETEZ-XTQSDGFTSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane B2 production in rat whole blood.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.51, ALogP 4.85, HBA 7, HBD 1, PSA 85.94, QED 0.48
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C)cc(C)c1/C=C/c1cccc(C(=O)O)c1
InChIKey: ODSSNBPRHXSYQI-ZHACJKMWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 508.4, ALogP 8.02, HBA 4, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): Cn1c(=O)c2c(nnn2C2CCCC2)n(C)c1=O
InChIKey: MDVBUPVGQLDJLI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Affinity to A1 adenosine receptor was measured by the displacement of [3H]PIA in bovine brain cortical membrane
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 249.27, ALogP -0.06, HBA 7, HBD 0, PSA 74.71, QED 0.71
Compound (SMILES): Oc1ccc(-c2ccc(C3(O)CN4CCC3CC4)cc2)cc1
InChIKey: DMMXQRSFLVFTNK-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 295.38, ALogP 2.97, HBA 3, HBD 2, PSA 43.7, QED 0.89
Compound (SMILES): OC1(c2cnc(-c3ccccc3)s2)CN2CCC1CC2
InChIKey: SNASVDOFDIWZIJ-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 286.4, ALogP 2.72, HBA 4, HBD 1, PSA 36.36, QED 0.92
Compound (SMILES): OC1(c2ccc(-c3ncccn3)cc2)CN2CCC1CC2
InChIKey: RRMINTDAZGXFGR-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 281.36, ALogP 2.06, HBA 4, HBD 1, PSA 49.25, QED 0.92
Compound (SMILES): CCc1ccccc1NC(=O)CCN1CCN2Cc3ccccc3CC2C1
InChIKey: NSYBMTDJKDYICG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 363.5, ALogP 3.32, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1ccccc1)C(=O)N(CCC1CCCCC1)CC(=O)N1CCC[C@H]1C(=O)O
InChIKey: RSIQDPURTVMVBZ-KYJUHHDHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Tested for displacement of [125I]-CCK-8 from Gastrin/Cholecystokinin type B receptor in rat brain.
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 586.73, ALogP 4.31, HBA 4, HBD 3, PSA 122.81, QED 0.29
Compound (SMILES): CCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N(CC(=O)N1CCC[C@H]1C(=O)O)CC1CCCCC1
InChIKey: ZCGOYUREWVPOPX-UIOOFZCWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Tested for displacement of [125I]-CCK-8 from Gastrin/Cholecystokinin type B receptor in rat brain.
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 538.69, ALogP 3.87, HBA 4, HBD 3, PSA 122.81, QED 0.38
Compound (SMILES): Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIKey: XPRZIORDEVHURQ-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of Orai1-mediated store operated Ca2+ entry in human MDA-MB-231 cells assessed as reduction in BAPTA-induced Ca2+ depletion-stimulated SOCE activity preincubated for 15 mins followed by BAPTA addition in presence of extracellular Ca2+ by PBX-based FLIPR assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 421.33, ALogP 4.32, HBA 6, HBD 1, PSA 72.7, QED 0.64
Compound (SMILES): CCO/C(O)=C1\C(COCCNC(=O)c2ccccc2C(=O)O)=NC(C)=C(C(=O)OC)C1c1cccc(-n2ccnc2)c1
InChIKey: XEZKDTDJIRNXCI-TVKQRKNISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane B2 production in rat whole blood.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 588.62, ALogP 3.81, HBA 10, HBD 3, PSA 161.57, QED 0.16
Compound (SMILES): CO[C@]12C=C[C@]34C[C@@]1(C)[C@H](c1ccccc1)N(C)[C@H]2C31CCN(C)C4Cc2ccc(O)cc21
InChIKey: VAZGOUQKUKGVDX-GRHZWHQTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested for its ability to displace [3H]DAMGO from mu opioid receptor in hartley guinea pig brain membrane in the presence of 100 nM of DAMGO
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 442.6, ALogP 4.3, HBA 4, HBD 1, PSA 35.94, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: YVSKXYRRWPMEKU-KJMDXERQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 398.46, ALogP 1.66, HBA 5, HBD 3, PSA 104.73, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: HLWBCBXXQHEMJA-MVWJYJSVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 384.43, ALogP 1.73, HBA 5, HBD 3, PSA 104.73, QED 0.66
Compound (SMILES): OC1(c2ccc(-c3cccs3)cc2)CN2CCC1CC2
InChIKey: HEGWQOPYJYZZQG-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 285.41, ALogP 3.33, HBA 3, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): O=S(=O)(c1ccc(-c2ccccc2)cc1)C1CN2CCC1CC2
InChIKey: PFTMEIBREIKVSL-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 327.45, ALogP 3.22, HBA 3, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): Cc1cc(C)c(OCC2C[C@@H](O)CC(=O)O2)c(C(Cl)C2CCCCC2)c1
InChIKey: JEIUHLQCZMJKSE-ZRZPHAQCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.91, ALogP 4.61, HBA 4, HBD 1, PSA 55.76, QED 0.6
Compound (SMILES): O=C([O-])C[C@H](O)CC(O)COc1c(Cl)cc(Cl)cc1C(F)(F)C1CCCCC1.[Na+]
InChIKey: BXIJELHPJYEOIR-JRLNIEDVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 441.3, ALogP 4.63, HBA 4, HBD 3, PSA 86.99, QED 0.52
Compound (SMILES): Cn1c(=O)c2nn(C3CCCC3)nc2n(C)c1=O
InChIKey: OWAOIUIZMPUSFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Affinity to A2 adenosine receptor was measured by the displacement of [3H]-CGS- 21680 in bovine brain striatal membrane
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 249.27, ALogP -0.06, HBA 7, HBD 0, PSA 74.71, QED 0.71
Compound (SMILES): CC(C)c1cc(SC(C)(C)Sc2cc(-c3ccc(F)cc3)c(OCC(O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c2)cc(-c2ccc(F)cc2)c1[O-].[Na+].[Na+]
InChIKey: GOUUNMKZFZYPAM-ZSWBTJSYSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 710.91, ALogP 9.84, HBA 7, HBD 4, PSA 107.22, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H]1CC(=O)OC1O)C(C)C
InChIKey: SKSZJGAFHISZNB-JZRNZGBLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 502.48, ALogP -2.79, HBA 9, HBD 7, PSA 237.53, QED 0.13
Compound (SMILES): CCN1c2ncc(CCc3ccncc3)cc2C(=O)N(C)c2ccc(F)nc21
InChIKey: ULVUURBFDYVMPY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 377.42, ALogP 3.54, HBA 5, HBD 0, PSA 62.22, QED 0.65
Compound (SMILES): CCN1c2ncc(CCc3ccncc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: JISVFSBNJCUDHU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 393.88, ALogP 4.06, HBA 5, HBD 0, PSA 62.22, QED 0.63
Compound (SMILES): CCN1c2ncc(CCc3ccncc3)cc2C(=O)N(C)c2ccc(C#N)nc21
InChIKey: VDSWAYVUYIUVIN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 384.44, ALogP 3.28, HBA 6, HBD 0, PSA 86.01, QED 0.69
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1F)c1ccccc1NCc1ccc(F)cc1
InChIKey: JIQFOEIRNIDVOH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 338.36, ALogP 4.83, HBA 2, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccccc1NCc1ccncc1
InChIKey: GGPZCOONYBPZEW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated-Kdr after 30 mins
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 337.81, ALogP 4.6, HBA 3, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): CC(C)c1c(OCC(O)C[C@@H](O)CC(=O)[O-])c(C(c2ccc(F)cc2)c2ccc(F)cc2)cc2ccccc12.[Na+]
InChIKey: XACMVNVZYXZPQD-FJGRWCOESA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 534.6, ALogP 6.39, HBA 4, HBD 3, PSA 86.99, QED 0.19
Compound (SMILES): Cn1c(=O)c2c(nnn2C2CC3CCC2C3)n(C)c1=O
InChIKey: ZELJNLMGDXEHGG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Affinity to A1 adenosine receptor was measured by the displacement of [3H]PIA in bovine brain cortical membrane
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 275.31, ALogP 0.19, HBA 7, HBD 0, PSA 74.71, QED 0.74
Compound (SMILES): Cn1c(=O)c2nn(C3CC4CCC3C4)nc2n(C)c1=O
InChIKey: NSVHRFFIITVTLS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Affinity to A1 adenosine receptor was measured by the displacement of [3H]PIA in bovine brain cortical membrane
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 275.31, ALogP 0.19, HBA 7, HBD 0, PSA 74.71, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: JSXUSWTTXWMCJW-ZRENRBBTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 424.5, ALogP 2.18, HBA 5, HBD 3, PSA 104.73, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: NETBIBQTHPVZHP-FGJWLUJVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration of compound required against Caspase-1 enzyme compared to acylated dipeptides
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 493.51, ALogP 0.43, HBA 8, HBD 5, PSA 180.36, QED 0.26
Compound (SMILES): COc1ccc(NC(=S)NCCOCCN(C)Cc2cccc([N+](=O)[O-])c2)cc1OC
InChIKey: IIFXEZWTVNGNEY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory effect on rat Acetylcholinesterase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 448.55, ALogP 3.05, HBA 7, HBD 2, PSA 98.13, QED 0.22
Compound (SMILES): CN(CCOCCNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1)Cc1ccccc1
InChIKey: SYZVDDNPSVYYEO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory effect on rat Acetylcholinesterase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 416.5, ALogP 2.35, HBA 6, HBD 2, PSA 96.74, QED 0.27
Compound (SMILES): CN(CCOCCNC(=S)NC(=O)C1=CC2C(=O)c3ccccc3C(=O)C2C=C1)Cc1ccccc1
InChIKey: YCNWRAPYXILDFE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory effect on rat Acetylcholinesterase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 503.62, ALogP 2.93, HBA 6, HBD 2, PSA 87.74, QED 0.4
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCC(=O)O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: CLKQXEGDLZQTME-JCMFZVGDSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Caspase-1 enzyme
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 486.52, ALogP 1.73, HBA 7, HBD 4, PSA 151.26, QED 0.35
Compound (SMILES): CC(C)CC(NC(=O)[C@@H](CCC(=O)O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: CLKQXEGDLZQTME-JIMMVCRISA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Caspase-1 enzyme
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 486.52, ALogP 1.73, HBA 7, HBD 4, PSA 151.26, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCN(C)CC3)cc(Br)cc2C(=O)NO)cc1
InChIKey: DPCXVXNEMYTZOE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 527.44, ALogP 2.15, HBA 7, HBD 2, PSA 102.42, QED 0.42
Compound (SMILES): [O-][S+](CC1(O)CN2CCC1CC2)c1ccc(-c2ccccc2)cc1
InChIKey: QMSCSKLVZKGITR-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 341.48, ALogP 2.92, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): OC1(CSc2ccc(-c3ccccc3)cc2)CN2CCC1CC2
InChIKey: VENATLDJGBZYNB-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 325.48, ALogP 3.9, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): OC1(COc2ccc(-c3ccccc3)cc2)CN2CCC1CC2
InChIKey: DIAZCVPBGMQKAD-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 309.41, ALogP 3.19, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): OC1(CCc2ccc(-c3ccccc3)cc2)CN2CCC1CC2
InChIKey: YKNCIAFTQIFEPS-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 307.44, ALogP 3.74, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(C)=O)C1c1cccc(-n2ccnc2)c1
InChIKey: FRVBKZVCEMKYGW-CZIZESTLSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane B2 production in rat whole blood.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 351.41, ALogP 3.71, HBA 6, HBD 1, PSA 76.71, QED 0.85
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)c(OCC2C[C@@H](O)CC(=O)O2)c(C(C)C)c1
InChIKey: JMEOINPEUMGNEF-FIWHBWSRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of the incorporation of sodium [14C]acetate into cholesterol in HEP G2 cells.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 400.49, ALogP 5.18, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): COc1ccc2sc3c(c2c1)NC[C@H](C)NC3=O
InChIKey: QAQKNZRNOQBKRE-ZETCQYMHSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 262.33, ALogP 2.45, HBA 4, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(nnn2C2CCCCC2)n(C)c1=O
InChIKey: WUZWTVQBOWJMMQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Affinity to A1 adenosine receptor was measured by the displacement of [3H]PIA in bovine brain cortical membrane
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 263.3, ALogP 0.33, HBA 7, HBD 0, PSA 74.71, QED 0.74
Compound (SMILES): Cn1c(=O)c2nn(C3CCCCC3)nc2n(C)c1=O
InChIKey: FLUZYBBUHNOTFX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Affinity to A1 adenosine receptor was measured by the displacement of [3H]PIA in bovine brain cortical membrane
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 263.3, ALogP 0.33, HBA 7, HBD 0, PSA 74.71, QED 0.74
Compound (SMILES): O=C(CCN1CCN2Cc3ccccc3CC2C1)Nc1ccccc1Cl
InChIKey: MYTMQSRFTOIQNT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 369.9, ALogP 3.41, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): COc1ccccc1NC(=O)CCN1CCC(Cc2ccccc2)CC1
InChIKey: GCJHTKDTGCGWOV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 352.48, ALogP 3.98, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): Cc1cc(Cl)cc(C(c2ccc(F)cc2)c2ccc(F)cc2)c1OCC(O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: YWCKNTGAGPYHDK-PFYABRPLSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 490.93, ALogP 5.07, HBA 4, HBD 3, PSA 86.99, QED 0.35
Compound (SMILES): Cc1cc(C)c(OCC(O)C[C@@H](O)CC(=O)[O-])c(C(c2ccc(F)cc2)c2cccc(C(F)(F)F)c2)c1.[Na+]
InChIKey: OZMVEOHCXSXXIK-GXEQRCSZSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 520.52, ALogP 5.61, HBA 4, HBD 3, PSA 86.99, QED 0.24
Compound (SMILES): CCN1c2ncc(CCc3ccccc3)cc2C(=O)N(C)c2ccc(C3=CCC=N3)nc21
InChIKey: JMBYPEJVVRSCIC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 423.52, ALogP 4.83, HBA 5, HBD 0, PSA 61.69, QED 0.59
Compound (SMILES): CCN1c2ncc(CCc3cccc(F)c3)cc2C(=O)N(C)c2cccnc21
InChIKey: QHRNKMUAIFHYDI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 376.44, ALogP 4.15, HBA 4, HBD 0, PSA 49.33, QED 0.69
Compound (SMILES): CCN1c2ncc(CCc3ccccc3N)cc2C(=O)N(C)c2cccnc21
InChIKey: GEJXMFWZAITGKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 373.46, ALogP 3.59, HBA 5, HBD 1, PSA 75.35, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCN(c4ccccc4)CC3)cc(Br)cc2C(=O)NO)cc1
InChIKey: JIYWMQDJGOAJMD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 589.51, ALogP 3.72, HBA 7, HBD 2, PSA 102.42, QED 0.31