lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(Nc3ccc(C)cc3F)ncnc2cc1OCC1CCNCC1
InChIKey: QAWSAMDJZZDGDW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 396.47, ALogP 4.21, HBA 6, HBD 2, PSA 68.3, QED 0.65
Compound (SMILES): CCCN1CC[C@H]2c3cccc(O)c3CC[C@H]21
InChIKey: SHOJVFLWKSRVPH-GXTWGEPZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was evaluated for the binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CCCN1CC[C@H]2Cc3c(cccc3OC)C[C@H]21
InChIKey: HDCVYYTWHHFQGS-DZGCQCFKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocampus
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 245.37, ALogP 2.89, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): COc1cccc2c1[C@@H]1CCN(CCc3ccccc3)[C@@H]1CC2
InChIKey: PPFLJANGUQOHFJ-RTBURBONSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocampus
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 307.44, ALogP 4.04, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): O=c1cc(CO)occ1O
InChIKey: BEJNERDRQOWKJM-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 38240 nM (pChEMBL 4.420000076293945)
Descriptors: MW 142.11, ALogP -0.16, HBA 4, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): CCCCCCCCO
InChIKey: KBPLFHHGFOOTCA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 130.23, ALogP 2.34, HBA 1, HBD 1, PSA 20.23, QED 0.55
Compound (SMILES): COc1cccc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)cc(-c3cccc(OC)c3)c2OCC(=O)O)c1
InChIKey: QYATZZSODBDOMR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 662.81, ALogP 10.64, HBA 5, HBD 1, PSA 64.99, QED 0.15
Compound (SMILES): Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(-c2cc(Br)c(OC(Cc3ccccc3)C(=O)O)c(Br)c2)cc1
InChIKey: HMJWFQLALKQLPM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 701.33, ALogP 9.6, HBA 4, HBD 1, PSA 72.56, QED 0.17
Compound (SMILES): Cc1cc2c(cc1C(=C1CC1)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: BZJCZXWWMFFDGB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]9-cis-retinoic acid binding to human retinoid X receptor alpha ligand-binding domain expressed in Escherichia coli
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 374.52, ALogP 6.64, HBA 1, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c1cccc(Cl)c1
InChIKey: FHEYFIGWYQJVDR-ACJLOTCBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism of recombinant human beta-3 adrenergic receptor assayed by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 402.88, ALogP 3.54, HBA 4, HBD 4, PSA 94.58, QED 0.44
Compound (SMILES): CC(C)=CCC/C(C)=C/CO
InChIKey: GLZPCOQZEFWAFX-JXMROGBWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 154.25, ALogP 2.67, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3cccc(F)c3)cc21
InChIKey: JKKKYMAGXVPMSE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 287.36, ALogP 4.68, HBA 2, HBD 1, PSA 21.59, QED 0.76
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3ccccc3Cl)cc21
InChIKey: IUJHXSNSAUOSSH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 303.81, ALogP 5.19, HBA 2, HBD 1, PSA 21.59, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NC[C@@H](O)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: AOIQKSHKQIJFMK-RUZDIDTESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 476.96, ALogP 4.69, HBA 5, HBD 2, PSA 80.56, QED 0.41
Compound (SMILES): COc1cc2c(Nc3c(F)cc(Cl)cc3F)ncnc2cc1OCC1CCNCC1
InChIKey: FYZOPODRENDNJN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 434.87, ALogP 4.69, HBA 6, HBD 2, PSA 68.3, QED 0.59
Compound (SMILES): CCCN1CC[C@H]2c3c(O)cccc3CC[C@H]21
InChIKey: UVOXCNCVSFLEPX-CHWSQXEVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CCCN1CC[C@H]2c3c(O)cccc3CC[C@@H]21
InChIKey: UVOXCNCVSFLEPX-OLZOCXBDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocampus
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
InChIKey: FEJVSJIALLTFRP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor by measuring its ability to displace [125I]ET1 from CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 410.43, ALogP 2.92, HBA 7, HBD 1, PSA 100, QED 0.57
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(NC/C=C/c3cc(C(=N)N)ccc3O)cc2C(F)(F)F)CC1
InChIKey: WSZSQGHQATUDOF-WASIKGAASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of coagulation factor Xa
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 475.52, ALogP 4.66, HBA 5, HBD 5, PSA 118.45, QED 0.29
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@H]1C
InChIKey: LBLDMHBSVIVJPM-YZIHRLCOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of radioligand [3H]DAMGO binding to rat brain Opioid receptor mu 1 using 100 nM DAMGO
Measurement: IC50 = 2322 nM (pChEMBL 5.630000114440918)
Descriptors: MW 435.61, ALogP 4.54, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): OC1(c2ccc(-c3ccccc3)cc2)CN2CCC1CC2
InChIKey: WPCQYFUQHBLGAX-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 279.38, ALogP 3.27, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1ccc(OC2CN3CCC2CC3)cc1
InChIKey: PXFAACCCJKQJNK-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: In vitro percent inhibitory activity of the compound against rat microsomal OSC enzyme at 1 uM concentration
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 341.84, ALogP 4.04, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CN1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4C(=O)N(C(=O)NC4CCCCC4)C4CCCCC4)C3CCC12
InChIKey: BRZURRGJKSQHNT-NAOGFBGQSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration on human prostatic 5-alpha reductase 2 isozyme
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 539.81, ALogP 6.67, HBA 3, HBD 1, PSA 69.72, QED 0.44
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: GECHUMIMRBOMGK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.3, ALogP 1.46, HBA 4, HBD 2, PSA 85.08, QED 0.81
Compound (SMILES): C[C@H](Cc1ccc(OCC(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: ZGGNJJJYUVRADP-ACJLOTCBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Ability to bind to human Beta-1 adrenergic receptor using membranes of stably transfected CHO cells
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 363.84, ALogP 3.06, HBA 4, HBD 3, PSA 78.79, QED 0.64
Compound (SMILES): NC(=O)C1CCC(CN2CCC(=C(c3ccccc3)c3ccc(F)cc3)CC2)O1
InChIKey: XEUBQMWKWUHVDM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity for Dopamine receptor D2
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 394.49, ALogP 3.76, HBA 3, HBD 1, PSA 55.56, QED 0.84
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3cccc(Cl)c3)cc21
InChIKey: XCHOFVZQFUVVEB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 303.81, ALogP 5.19, HBA 2, HBD 1, PSA 21.59, QED 0.72
Compound (SMILES): c1ccc(CN2CCC(CCNc3ccc(-c4ccccc4)nn3)CC2)cc1
InChIKey: PHORSJQGLQBIOY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory concentration towards acetylcholinesterase in electric eel
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 372.52, ALogP 4.86, HBA 4, HBD 1, PSA 41.05, QED 0.64
Compound (SMILES): O=C(O)CCNc1cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)ccc1OCCc1ccccc1
InChIKey: RYWPCDXFHJREIE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 567.69, ALogP 8.87, HBA 4, HBD 2, PSA 71.7, QED 0.15
Compound (SMILES): O=C(O)CNc1cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)ccc1OCCc1ccccc1
InChIKey: SPRHBAQSCORAQS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 553.66, ALogP 8.48, HBA 4, HBD 2, PSA 71.7, QED 0.17
Compound (SMILES): COC[C@H](C)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: MFMYNHRVBRHSFP-AWEZNQCLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 428.92, ALogP 3.99, HBA 5, HBD 1, PSA 69.56, QED 0.62
Compound (SMILES): COC[C@@H](C)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: MFMYNHRVBRHSFP-CQSZACIVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 428.92, ALogP 3.99, HBA 5, HBD 1, PSA 69.56, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NC[C@H](O)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: AOIQKSHKQIJFMK-VWLOTQADSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 476.96, ALogP 4.69, HBA 5, HBD 2, PSA 80.56, QED 0.41
Compound (SMILES): NCC(CC(=O)O)c1ccc(Cl)cc1
InChIKey: KPYSYYIEGFHWSV-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 213.66, ALogP 1.86, HBA 2, HBD 2, PSA 63.32, QED 0.8
Compound (SMILES): CC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)NCc2nc(-c3ccc(Cl)c(Cl)c3)cs2)C1=O
InChIKey: DHGYBZJSOJXPLD-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of binding of [3H]oxytocin with human oxytocin receptor
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 592.51, ALogP 5.08, HBA 6, HBD 2, PSA 103.76, QED 0.31
Compound (SMILES): O=C(O)c1ccccc1C(=O)NCCC(Oc1c(Br)cc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1Br)C(=O)O
InChIKey: DELLZSZZWSUFJE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 799.54, ALogP 9.7, HBA 5, HBD 3, PSA 112.93, QED 0.11
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2C
InChIKey: GJZLMIMXCYMPSI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 236.28, ALogP 0.09, HBA 6, HBD 0, PSA 61.82, QED 0.74
Compound (SMILES): CC(=O)CCCC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)NC2CCc3ccccc3C2)C1=O
InChIKey: LZOUTDRQGXAZRK-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of binding of [3H]oxytocin with human oxytocin receptor
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 550.66, ALogP 3.75, HBA 5, HBD 2, PSA 107.94, QED 0.42
Compound (SMILES): CCCCCCC(Oc1c(Br)cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1Br)C(=O)O
InChIKey: HXJGQXHMYYXNGF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 676.44, ALogP 10.68, HBA 3, HBD 1, PSA 59.67, QED 0.13
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(NC/C=C/c3cccc(C(=N)N)c3)cc2C(F)(F)F)CC1
InChIKey: TYGCRUSCHGBIBW-VCZNOJSUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of coagulation factor Xa
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 459.52, ALogP 4.96, HBA 4, HBD 4, PSA 98.22, QED 0.35
Compound (SMILES): COc1cc2cc(CO)c(CO)c(-c3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIKey: NZKILVAZKDWRAR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition in vitro of Phosphodiesterase 5 isolated from guinea pig lung
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 414.45, ALogP 3.53, HBA 7, HBD 2, PSA 86.61, QED 0.58
Compound (SMILES): C[C@]12CCC(=O)C(Cl)=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)N(c1ccc(Cl)cc1)C1CCCC1
InChIKey: BBYABNFXUAVLAL-OFZUXSOTSA-N
Target: 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14060
Assay: Binding affinity for 3-beta-hydroxysteroid dehydrogenase
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 529.55, ALogP 7.1, HBA 3, HBD 1, PSA 49.41, QED 0.45
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3cc(F)cc(C(F)(F)F)c3)cc21
InChIKey: KWEKPTTVUMVEHM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 355.36, ALogP 5.69, HBA 2, HBD 1, PSA 21.59, QED 0.51
Compound (SMILES): c1ccc(-c2ccc(NCCCCN3CCc4ccccc4C3)nn2)cc1
InChIKey: VQRWUURJJTWFRW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory concentration towards acetylcholinesterase in electric eel
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 358.49, ALogP 4.39, HBA 4, HBD 1, PSA 41.05, QED 0.64
Compound (SMILES): CCC(C)NCc1ccc2n1-c1ccccc1SC2C1=CCC(OC)(OC)C=C1
InChIKey: RDSFERWSZRAZLX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 410.58, ALogP 5.39, HBA 5, HBD 1, PSA 35.42, QED 0.62
Compound (SMILES): CC(=O)CCCC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)NCCc2ccccc2Cl)C1=O
InChIKey: LASGWKQEIASTKX-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of binding of [3H]oxytocin with human oxytocin receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 559.07, ALogP 4.08, HBA 5, HBD 2, PSA 107.94, QED 0.37
Compound (SMILES): CC(=O)CCCC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@@H](CC2CCCCC2)C(N)=O)C1=O
InChIKey: HQXHYQIZXOYMFP-ZGAORZAOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of binding of [3H]oxytocin with human oxytocin receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 573.69, ALogP 3.01, HBA 6, HBD 3, PSA 151.03, QED 0.36
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1C/C=C/c1cc(N)ccc1O
InChIKey: PDOXJLINLNULDP-YNSYCDMWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory potency against Coagulation factor Xa
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 433.56, ALogP 4.44, HBA 6, HBD 3, PSA 100.39, QED 0.23
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1C/C(C)=C/c1cccc(N)c1
InChIKey: LGUMIBZFRCAMKL-HLFXFWDMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory potency against Coagulation factor Xa
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 431.58, ALogP 5.12, HBA 5, HBD 2, PSA 80.16, QED 0.32
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1C/C=C/c1cccc(N)c1
InChIKey: KGDIXRUPHWTRKD-GDQKNDLDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory potency against Coagulation factor Xa
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 417.56, ALogP 4.73, HBA 5, HBD 2, PSA 80.16, QED 0.35
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1ccccc1C(F)(F)F
InChIKey: GPGLGVIBAVITFL-JLAOSSPPSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 460.54, ALogP 5.56, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O
InChIKey: ODGTYAIFNCCEHW-JCGDXUMPSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Beta-Lactamase inhibitory activity against representative class A (TEM-1) serine enzyme
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 263.27, ALogP -1.58, HBA 5, HBD 2, PSA 111.98, QED 0.58
Compound (SMILES): CC1(C)S[C@@H]2[C@H](CS)C(=O)N2[C@H]1C(=O)O
InChIKey: RHBQBGRVEOOJQL-JCGDXUMPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Beta-Lactamase inhibitory activity against represent active class C (P99) serine enzyme
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 247.34, ALogP 0.68, HBA 4, HBD 2, PSA 57.61, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N(c2cccc(OCCN(C(=O)OC(C)(C)C)c3ccncc3)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: FRYMQHCMFLWZSU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin.
Measurement: Ki = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 637.78, ALogP 6.1, HBA 8, HBD 0, PSA 123.18, QED 0.2
Compound (SMILES): COC(=O)c1c(C(N)=O)cc2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: IQMJUBIZVLQDGH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE V), isolated from cardiac ventricle
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.46, ALogP 3.44, HBA 8, HBD 1, PSA 115.54, QED 0.51
Compound (SMILES): COc1cc2cc3c(c(-c4cc(OC)c(OC)c(OC)c4)c2cc1OC)C(=O)OC3
InChIKey: VFULRIWYLLHLAZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE V), isolated from cardiac ventricle
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 410.42, ALogP 4.22, HBA 7, HBD 0, PSA 72.45, QED 0.56
Compound (SMILES): c1ccc2c(CC3CCNCC3)c[nH]c2c1
InChIKey: HKYWCJOLDLYIOL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of 5-HT in rat brain cortex
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 214.31, ALogP 2.71, HBA 1, HBD 2, PSA 27.82, QED 0.79
Compound (SMILES): COc1ccc2[nH]cc(CCC3CCNCC3)c2c1
InChIKey: IIKBAURXMKGMGY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of 5-HT in rat brain cortex
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 258.36, ALogP 3.11, HBA 2, HBD 2, PSA 37.05, QED 0.88
Compound (SMILES): c1ccc2c(CCCC3CCNCC3)c[nH]c2c1
InChIKey: KQSOHMLYQGFHQS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of 5-HT in rat brain cortex
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 242.37, ALogP 3.49, HBA 1, HBD 2, PSA 27.82, QED 0.84
Compound (SMILES): COc1cc2c(Nc3c(F)cc(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIKey: KQEHWOWUWGAOSR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 448.9, ALogP 5.03, HBA 6, HBD 1, PSA 59.51, QED 0.57
Compound (SMILES): CC1=C2NCC3C(CC[C@@]4(C)C3CC[C@@H]4C(=O)N(c3ccc(Cl)cc3)C3CCCC3)[C@@]2(C)CCC1=O
InChIKey: HCXSUZWCTCKJCT-GIDNVIJNSA-N
Target: 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14060
Assay: Binding affinity for 3-beta-hydroxysteroid dehydrogenase
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 509.13, ALogP 6.92, HBA 3, HBD 1, PSA 49.41, QED 0.48
Compound (SMILES): CN1C[C@@H](NC(=O)C(C)(C)C)CC2c3cccc4[nH]c(Cl)c(c34)C[C@H]21
InChIKey: QXOFQMUQMXGKGQ-VKCPWKDNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 359.9, ALogP 3.7, HBA 2, HBD 2, PSA 48.13, QED 0.82
Compound (SMILES): c1ccc(CN2CCC(CCN=c3cc4c(n[nH]3)-c3ccccc3C4)CC2)cc1
InChIKey: INIMHDIZIDCHML-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory concentration towards acetylcholinesterase in electric eel
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 384.53, ALogP 4.18, HBA 3, HBD 1, PSA 44.28, QED 0.56
Compound (SMILES): COc1ccc(C2Sc3ccccc3-n3c(CN(C)CCc4ccc(OC)c(OC)c4)ccc32)c(OC)c1
InChIKey: CBYMXYAXIYJQBO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 530.69, ALogP 6.38, HBA 7, HBD 0, PSA 45.09, QED 0.24
Compound (SMILES): COC1(OC)C=CC(C2(C3=CC=CC(OC)(OC)C3)Sc3ccccc3-n3c(CN(C)C)ccc32)=CC1
InChIKey: ZIYSWDIYEMXYQO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 520.7, ALogP 5.59, HBA 7, HBD 0, PSA 45.09, QED 0.42
Compound (SMILES): CC(=O)CCCC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@@H](Cc2ccc(F)cc2)C(N)=O)C1=O
InChIKey: MSKOBZYCSOUFGR-ZGAORZAOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of binding of [3H]oxytocin with human oxytocin receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 585.64, ALogP 2.42, HBA 6, HBD 3, PSA 151.03, QED 0.3
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1C/C=C/c1cc(N)ccc1OC
InChIKey: KCAUYVZLUMQIBC-BUUKXYNASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory potency against Coagulation factor Xa
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 447.58, ALogP 4.74, HBA 6, HBD 2, PSA 89.39, QED 0.31
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1
InChIKey: CBAKPPAEHFOGJA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 524.62, ALogP 8.43, HBA 3, HBD 1, PSA 59.67, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1cc(=O)c(O)co1)C(=O)O
InChIKey: FBGHQPTXOYOURF-VIFPVBQESA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Compound was evaluated for inhibition of tyrosinase enzyme.
Measurement: IC50 = 14510 nM (pChEMBL 4.840000152587891)
Descriptors: MW 299.28, ALogP 1.07, HBA 6, HBD 3, PSA 126.07, QED 0.72
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)N(c1ccccc1)c1ccccc1
InChIKey: GPPPJPMGCWSQHB-GBKFHWDXSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.64, ALogP 6.26, HBA 2, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): COc1ccc([C@@H]2Sc3cc(Cl)ccc3-n3c(CN(C)C)ccc3[C@@H]2OC(C)=O)cc1
InChIKey: OSISQQVSAMPYEA-ZEQRLZLVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 457, ALogP 5.65, HBA 6, HBD 0, PSA 43.7, QED 0.46
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CS)[C@H]2S1(=O)=O
InChIKey: MQNFPHMTROMTJB-JCGDXUMPSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Beta-Lactamase inhibitory activity against representative class A (TEM-1) serine enzyme
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 279.34, ALogP -0.64, HBA 5, HBD 2, PSA 91.75, QED 0.52
Compound (SMILES): COc1cc2cc(N)c(CO)c(-c3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIKey: YFYSVBXOCRLWBC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE V), isolated from cardiac ventricle
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 399.44, ALogP 3.62, HBA 7, HBD 2, PSA 92.4, QED 0.59
Compound (SMILES): CCCCc1oc2ccccc2c1-c1ccc(-c2ccc(OC(Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: ICVRBTXDPNIJMU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 490.6, ALogP 8.18, HBA 3, HBD 1, PSA 59.67, QED 0.21
Compound (SMILES): CCCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)c(CO)c1
InChIKey: LFUKKLXHVDERFC-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Tested for its inhibitory activity against human glucagon receptor (hGR) expressed in CHO cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 387.54, ALogP 5.85, HBA 3, HBD 2, PSA 53.35, QED 0.53
Compound (SMILES): Cc1[nH]c2ccccc2c1CCC1CCNCC1
InChIKey: SWVNWPJFTQRUEU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of 5-HT in rat brain cortex
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 242.37, ALogP 3.41, HBA 1, HBD 2, PSA 27.82, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1cc(=O)c(O)co1)C(=O)OCc1cc(=O)c(O)co1
InChIKey: KRFUYVJUNKEPLS-ZDUSSCGKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Compound was evaluated for inhibition of tyrosinase enzyme.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 423.37, ALogP 1.39, HBA 10, HBD 3, PSA 165.51, QED 0.53
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1cc(=O)c(O)co1)OCc1cc(=O)c(O)co1
InChIKey: FRHWKFZWBASRKV-INIZCTEOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Compound was evaluated for inhibition of tyrosinase enzyme.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 457.39, ALogP 1.59, HBA 10, HBD 3, PSA 165.51, QED 0.42
Compound (SMILES): COc1cc(OC)nc(CC(C(=O)O)C(C)(Oc2ccc(C(C)C)cc2)c2ccccc2)n1
InChIKey: PWSKRNZJMABAOX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human Endothelin A receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 450.54, ALogP 4.85, HBA 6, HBD 1, PSA 90.77, QED 0.47
Compound (SMILES): COc1ccc(CCN(C)Cc2ccc3n2-c2ccccc2SC3c2ccccc2)cc1OC
InChIKey: GOCVWDSOLCMADR-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 470.64, ALogP 6.36, HBA 5, HBD 0, PSA 26.63, QED 0.3
Compound (SMILES): CCCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(C)cc1
InChIKey: FHPWUWXBZPBBSL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Tested for its inhibitory activity against human glucagon receptor (hGR) expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.55, ALogP 6.53, HBA 2, HBD 1, PSA 33.12, QED 0.55
Compound (SMILES): CN(CCOc1cccc(N(C)S(=O)(=O)c2ccccc2)c1)c1ccncc1
InChIKey: UHNCXCJRJXTMJR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin.
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 397.5, ALogP 3.42, HBA 5, HBD 0, PSA 62.74, QED 0.58
Compound (SMILES): O=C(O)COc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1C1CCCC1
InChIKey: WFGFWZLACKQFFD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 502.61, ALogP 8.48, HBA 3, HBD 1, PSA 59.67, QED 0.23
Compound (SMILES): Oc1cccc(O)c1
InChIKey: GHMLBKRAJCXXBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 110.11, ALogP 1.1, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): CC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)N(C)CCc2cccc(Cl)c2)C1=O
InChIKey: GLKHGLXVFHAZBD-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of binding of [3H]oxytocin with human oxytocin receptor
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 503, ALogP 3.69, HBA 4, HBD 1, PSA 82.08, QED 0.53
Compound (SMILES): CCCCC(Oc1c(Br)cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1Br)C(=O)O
InChIKey: PCKQHLYWSVLRRO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 648.39, ALogP 9.9, HBA 3, HBD 1, PSA 59.67, QED 0.16
Compound (SMILES): CCCCc1oc2ccccc2c1Cc1ccc2c(Br)c(O)ccc2c1
InChIKey: BMJMHOUSOXSXOP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 409.32, ALogP 6.99, HBA 2, HBD 1, PSA 33.37, QED 0.39
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@H](S)[C@H]2S1(=O)=O
InChIKey: AFPLSUQTYBHSDG-RVJQKOHUSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Beta-Lactamase inhibitory activity against representative class A (TEM-1) serine enzyme
Measurement: IC50 = 69200 nM (pChEMBL 4.159999847412109)
Descriptors: MW 265.31, ALogP -0.89, HBA 5, HBD 2, PSA 91.75, QED 0.47
Compound (SMILES): CC1(C)S[C@@H]2[C@@H](S)C(=O)N2[C@H]1C(=O)O
InChIKey: WOYLBXUCZPJYOV-RVJQKOHUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Beta-Lactamase inhibitory activity against represent active class C (P99) serine enzyme
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 233.31, ALogP 0.43, HBA 4, HBD 2, PSA 57.61, QED 0.51
Compound (SMILES): CCCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)cc1O
InChIKey: TYKDSBXNYFQMEU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Tested for its ability to inhibit cAMP production in human glucagon receptor expressed CHO cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 373.51, ALogP 6.07, HBA 3, HBD 2, PSA 53.35, QED 0.55
Compound (SMILES): C#CCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: IORPOFJLSIHJOG-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 218.22, ALogP -0.93, HBA 6, HBD 0, PSA 61.82, QED 0.58
Compound (SMILES): C=CCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: BTFHIKZOEZREBX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 220.23, ALogP -0.38, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): COc1ccccc1S(=O)(=O)N(CC(N)=O)c1cc(C)cc(OCCNc2ccncc2)c1
InChIKey: DKTPVDUBCWMCJR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 470.55, ALogP 2.57, HBA 7, HBD 2, PSA 123.85, QED 0.41
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1cc(=O)c(O)co1)C(=O)OCc1cc(=O)c(O)co1
InChIKey: KVAINAGDGNGINO-INIZCTEOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Compound was evaluated for inhibition of tyrosinase enzyme.
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 409.35, ALogP 1, HBA 10, HBD 3, PSA 165.51, QED 0.56
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)OCc1cc(=O)c(O)co1
InChIKey: RJPSMLGMCBSJOW-LBPRGKRZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Compound was evaluated for inhibition of tyrosinase enzyme.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.3, ALogP 1.27, HBA 6, HBD 3, PSA 126.07, QED 0.73
Compound (SMILES): CC(=O)O[C@H]1c2ccc(CN(C)C)n2-c2cccc(Cl)c2S[C@H]1c1ccccc1
InChIKey: JGXAGHYDVHPDLO-VXKWHMMOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 426.97, ALogP 5.64, HBA 5, HBD 0, PSA 34.47, QED 0.51
Compound (SMILES): CN(C)Cc1ccc2n1-c1ccccc1SC2(c1ccccc1)c1ccccc1
InChIKey: VXNOPNLKILRZGK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.56, ALogP 5.94, HBA 3, HBD 0, PSA 8.17, QED 0.42
Compound (SMILES): COC1(OC)C=CC(C2(C3=CCC(OC)(OC)C=C3)Sc3ccccc3-n3cccc32)=CC1
InChIKey: HJVDLWVVHCTDOQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 463.6, ALogP 5.53, HBA 6, HBD 0, PSA 41.85, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccccc1
InChIKey: LBTPIFQNEKOAIM-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 3700000 nM (pChEMBL 2.430000066757202)
Descriptors: MW 171.22, ALogP 1.06, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): CCCCc1oc2ccccc2c1C(O)c1ccc2c(Br)c(O)ccc2c1
InChIKey: BCGNVCSLTURCPI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 425.32, ALogP 6.48, HBA 3, HBD 2, PSA 53.6, QED 0.38
Compound (SMILES): CC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)NCCc2cccc3ccccc23)C1=O
InChIKey: XEIUBOCJSDTBFM-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of binding of [3H]oxytocin with human oxytocin receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 504.59, ALogP 3.84, HBA 4, HBD 2, PSA 90.87, QED 0.4
Compound (SMILES): CCCCc1oc2ccccc2c1C(O)c1ccc2cc(O)ccc2c1
InChIKey: LHVGXQXHNZAQPV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 346.43, ALogP 5.72, HBA 3, HBD 2, PSA 53.6, QED 0.49
Compound (SMILES): CCCCc1oc2ccccc2c1Cc1ccc2cc(O)ccc2c1
InChIKey: QANHNXKZMOYUCA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 330.43, ALogP 6.23, HBA 2, HBD 1, PSA 33.37, QED 0.47
Compound (SMILES): CC1(C)S[C@@H]2[C@H](S)C(=O)N2[C@H]1C(=O)O
InChIKey: WOYLBXUCZPJYOV-ALEPSDHESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Beta-Lactamase inhibitory activity against represent active class C (P99) serine enzyme
Measurement: IC50 = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 233.31, ALogP 0.43, HBA 4, HBD 2, PSA 57.61, QED 0.51
Compound (SMILES): CC(=O)CCCC(=O)NC1N=C(Cn2ccnc2)c2ccccc2N(CC(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(N)=O)C1=O
InChIKey: WFSXTSGQRGQEGI-QASNXKAYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of binding of [3H]oxytocin with human oxytocin receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 640.53, ALogP 2.44, HBA 8, HBD 3, PSA 168.85, QED 0.26
Compound (SMILES): CC(=O)CCCC(=O)NC1N=C(C)c2ccccc2N(CC(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(N)=O)C1=O
InChIKey: AKLZJTDTARMCIF-GVNKFJBHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of binding of [3H]oxytocin with human oxytocin receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 574.47, ALogP 2.56, HBA 6, HBD 3, PSA 151.03, QED 0.38
Compound (SMILES): CC(=O)CCCC(=O)NC1N=C(C2CCCCC2)c2ccccc2N(CC(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(N)=O)C1=O
InChIKey: YJNLCATYBUFBRQ-ZGAORZAOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of binding of [3H]oxytocin with human oxytocin receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 642.58, ALogP 4.12, HBA 6, HBD 3, PSA 151.03, QED 0.32
Compound (SMILES): O=C(O)c1cccc(C(=O)O)n1
InChIKey: WJJMNDUMQPNECX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1cccc(OCCNc2ccncc2)c1
InChIKey: WMXDUMMKAXHXCU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin.
Measurement: Ki = 1585 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.45, ALogP 3.37, HBA 5, HBD 2, PSA 80.32, QED 0.6
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@H](CO)[C@H]2S1(=O)=O
InChIKey: ODGTYAIFNCCEHW-KZLJYQGOSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against TEM-1 (class A) beta-lactamase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 263.27, ALogP -1.58, HBA 5, HBD 2, PSA 111.98, QED 0.58
Compound (SMILES): CC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)NCc2nc(-c3ccccc3)no2)C1=O
InChIKey: LEPPEHVNKLERRU-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of binding of [3H]oxytocin with human oxytocin receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 508.54, ALogP 2.7, HBA 7, HBD 2, PSA 129.79, QED 0.39
Compound (SMILES): CCCN1CC[C@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: DYVLYWKEJHHXOH-GXTWGEPZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocampus
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 231.34, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CCCN1CC[C@H]2c3c(cccc3OC)CC[C@@H]21
InChIKey: HPUKPOAWHHZLIX-KGLIPLIRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocampus
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 245.37, ALogP 3.21, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CN1CCC(CCc2c[nH]c3ccccc23)CC1
InChIKey: AWLCIMZPQABRPU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of 5-HT in rat brain cortex
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 242.37, ALogP 3.44, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): Oc1cc2c3c(c1O)CC[C@H]3CNC[C@@H]2c1ccccc1
InChIKey: XLHXRZHPZSBATD-SWLSCSKDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 in rat radioligand
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 281.36, ALogP 2.86, HBA 3, HBD 3, PSA 52.49, QED 0.7
Compound (SMILES): NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
InChIKey: OCYJXSUPZMNXEN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 212.21, ALogP -0.05, HBA 5, HBD 3, PSA 109.62, QED 0.48
Compound (SMILES): CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O
InChIKey: IVBHGBMCVLDMKU-GXNBUGAJSA-N
Target: PER-2 beta-lactamase (SINGLE PROTEIN), Citrobacter freundii
UniProt: A2RP81
Assay: Inhibition of Citrobacter freundii PER2 beta lactamase
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 517.56, ALogP -0.24, HBA 7, HBD 3, PSA 156.43, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1cc(=O)c(O)co1)C(=O)O
InChIKey: CKJDDOWDOWUQPX-JTQLQIEISA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Compound was evaluated for inhibition of tyrosinase enzyme.
Measurement: IC50 = 16660 nM (pChEMBL 4.78000020980835)
Descriptors: MW 285.25, ALogP 0.68, HBA 6, HBD 3, PSA 126.07, QED 0.73