lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cc2oc3c(Cl)cccc3c2c(Cl)c1Cl
InChIKey: BBAXFLIBRPXRBP-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 349.95 nM (pChEMBL 6.460000038146973)
Descriptors: MW 305.98, ALogP 6.2, HBA 1, HBD 0, PSA 13.14, QED 0.45
Compound (SMILES): Fc1ccc(COCC2CCN(Cc3ccncc3)CC2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: WCBDCNJAWNQRQM-WLHGVMLRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 314.4, ALogP 3.65, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): Nc1nc(CC2O[C@H](CSCc3ccccc3)[C@@H](O)[C@H]2O)nc(NC2Cc3ccccc3C2)n1
InChIKey: YGVFKKCYBXVLGK-IBRRDTTFSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibition of ErmAM methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 479.61, ALogP 2, HBA 9, HBD 4, PSA 126.41, QED 0.38
Compound (SMILES): C[C@H](N)[C@H](O)c1ccccc1
InChIKey: DLNKOYKMWOXYQA-CBAPKCEASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards rat submaxillary gland Alpha-1 adrenergic receptor; value ranges from (6.2 - 15)
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 151.21, ALogP 1.07, HBA 2, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CN[C@H](CCl)C2
InChIKey: PPUIGVZNCXQYJZ-VIFPVBQESA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase).
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 226.66, ALogP 1.85, HBA 3, HBD 1, PSA 55.17, QED 0.48
Compound (SMILES): O=C(O)CCCCC(CCNS(=O)(=O)c1ccc(Cl)cc1)Cc1cccnc1
InChIKey: VKSPBMJCOLSERQ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: The compound was tested in vitro for its inhibitory activity against thromboxane synthase A2 (TXA2)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 424.95, ALogP 3.91, HBA 4, HBD 2, PSA 96.36, QED 0.5
Compound (SMILES): O=C(O)C(CCCCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCCCc1cccnc1
InChIKey: STCLXOXMNLDBJD-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: The compound was tested in vitro for its inhibitory activity against thromboxane synthase A2 (TXA2)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 481.06, ALogP 5.47, HBA 4, HBD 2, PSA 96.36, QED 0.31
Compound (SMILES): O=C(O)CC(CCCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCCc1cccnc1
InChIKey: LLVGIQPXEAVYCC-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: The compound was tested in vitro for its inhibitory activity against thromboxane synthase A2 (TXA2)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 467.03, ALogP 5.08, HBA 4, HBD 2, PSA 96.36, QED 0.36
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C
InChIKey: IIPWFBKPSSXRTG-XQUCVJDWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]MK-0677 as a radiolabeled ligand
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1725.93
Compound (SMILES): CCn1c(=O)c(-c2ccccc2)cc2cnc(Nc3ccccc3)nc21
InChIKey: HSEYKDNBMMUBTH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of mouse c-Src tyrosine kinase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 342.4, ALogP 4.22, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): Clc1cc(Cl)c2oc3cc(Cl)c(Cl)cc3c2c1
InChIKey: SPMZHWVRMWWTSY-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 219.79 nM (pChEMBL 6.659999847412109)
Descriptors: MW 305.98, ALogP 6.2, HBA 1, HBD 0, PSA 13.14, QED 0.48
Compound (SMILES): Clc1cc2oc3c(Cl)c(Cl)c(Cl)cc3c2cc1Cl
InChIKey: OGBQILNBLMPPDP-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 340.42, ALogP 6.85, HBA 1, HBD 0, PSA 13.14, QED 0.41
Compound (SMILES): NCCCC[C@@H]1NC(=O)c2cc([N+](=O)[O-])ccc2NCc2ccc(C(N)=O)cc2NC(=O)[C@H](CO)NC1=O
InChIKey: XQSBQMMFIGASGP-ICSRJNTNSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA assessed as inhibition of mAb5C3 binding
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 527.54, ALogP -0.04, HBA 9, HBD 7, PSA 231.81, QED 0.15
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1ccc(CCCOCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: UBXMUCYYUFQDSK-BTJKTKAUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 323.48, ALogP 4.55, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): Nc1nc(CC2O[C@H](CSCc3ccc(Cl)cc3)[C@@H](O)[C@H]2O)nc(NC2Cc3ccccc3C2)n1
InChIKey: CZSYFYKSLPZYIO-IBRRDTTFSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibition of ErmAM methylase
Measurement: Ki ~ 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 514.05, ALogP 2.65, HBA 9, HBD 4, PSA 126.41, QED 0.36
Compound (SMILES): O=C(O)CCCC(CCCNS(=O)(=O)c1ccc(Cl)cc1)CCc1cccnc1
InChIKey: ZOICXOZNBGFULL-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: The compound was tested in vitro for its inhibitory activity against thromboxane synthase A2 (TXA2)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.98, ALogP 4.3, HBA 4, HBD 2, PSA 96.36, QED 0.45
Compound (SMILES): Clc1cc(Cl)c2c(c1)oc1c(Cl)cc(Cl)c(Cl)c12
InChIKey: IYGVHNHWORPMFU-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 19998.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.42, ALogP 6.85, HBA 1, HBD 0, PSA 13.14, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CN[C@H](CF)C2
InChIKey: ZVBJVGBGWLUEOH-HNNXBMFYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase).
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 354.83, ALogP 3.12, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CN[C@@H](CF)C2
InChIKey: ZVBJVGBGWLUEOH-OAHLLOKOSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: In vitro binding affinity against recombinant human Phenylethanolamine N-methyl-transferase expressed in Escherichia coli using [methyl-3H]-AdoMet
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 354.83, ALogP 3.12, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): N#Cc1ccc2c(c1)CN[C@H](CF)C2
InChIKey: UYOIEPOOLGXPIW-NSHDSACASA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 190.22, ALogP 1.54, HBA 2, HBD 1, PSA 35.82, QED 0.73
Compound (SMILES): O.c1cc(OCC2CCN(CC3CC3)CC2)ccn1
InChIKey: FWARCKZCGVBRTO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 246.35, ALogP 2.58, HBA 3, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): O.c1ccc2cc(OCC3CCN(CC4CC4)CC3)ccc2c1
InChIKey: SWKWOPAFNKTWHV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 295.43, ALogP 4.34, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): O.OC(CC1CCN(Cc2ccccc2)CC1)c1cccs1
InChIKey: MMUARDGDWOUDCK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 301.45, ALogP 4.08, HBA 3, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): ClC[C@@H]1Cc2ccccc2CN1
InChIKey: ZNZYOSBKYHUQNJ-JTQLQIEISA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase).
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 181.67, ALogP 1.94, HBA 1, HBD 1, PSA 12.03, QED 0.65
Compound (SMILES): O=C(O)CCCCCCC(NS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1
InChIKey: OKWYADKRDVGHRG-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: The compound was tested in vitro for its inhibitory activity against thromboxane synthase A2 (TXA2)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 410.92, ALogP 4.18, HBA 4, HBD 2, PSA 96.36, QED 0.54
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1ccc(CCCOC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: MLENIGOKLYLUHG-BTJKTKAUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 309.45, ALogP 4.3, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): N#Cc1ccc2c(c1)CN[C@@H](CF)C2
InChIKey: UYOIEPOOLGXPIW-LLVKDONJSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 190.22, ALogP 1.54, HBA 2, HBD 1, PSA 35.82, QED 0.73
Compound (SMILES): Clc1cc2c(oc3c(Cl)cc(Cl)c(Cl)c32)c(Cl)c1Cl
InChIKey: CKDDYGBBKXIHRY-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 8298.51 nM (pChEMBL 5.079999923706055)
Descriptors: MW 374.86, ALogP 7.51, HBA 1, HBD 0, PSA 13.14, QED 0.29
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C(C)(C)C)CC3)nc(N)c2cc1OC
InChIKey: QNIFPINTTFMXRU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.46, ALogP 1.92, HBA 7, HBD 1, PSA 93.81, QED 0.88
Compound (SMILES): O=S(=O)(CC1CCN(CCC2CC2)CC1)c1ccc(F)cc1
InChIKey: NEVJGJJRNMUIDT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 325.45, ALogP 3.11, HBA 3, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): O=C(CC1CCCCN1Cc1ccccc1)c1ccc(F)cc1.O=C(O)/C=C\C(=O)O
InChIKey: KIYHKJNRNWHRNO-BTJKTKAUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 311.4, ALogP 4.45, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(CC1CCCN(Cc2ccccc2)C1)c1ccc(F)cc1
InChIKey: DIQOZLFXPKMDDS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 311.4, ALogP 4.31, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Clc1ccc2c(oc3c(Cl)cc(Cl)c(Cl)c32)c1Cl
InChIKey: BQTCODOVGXJHRB-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 67.76 nM (pChEMBL 7.170000076293945)
Descriptors: MW 340.42, ALogP 6.85, HBA 1, HBD 0, PSA 13.14, QED 0.41
Compound (SMILES): Fc1ccc(C(OCCC2CCN(C/C=C/c3ccco3)CC2)c2ccc(F)cc2)cc1
InChIKey: LBRPERYKIZCGBR-HNQUOIGGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards dopamine transporter (DAT) by using [125I]RTI-55 radioligand
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 437.53, ALogP 6.48, HBA 3, HBD 0, PSA 25.61, QED 0.38
Compound (SMILES): CCNc1ccc(C(=O)N2CCCCc3ccccc32)c(Cl)c1
InChIKey: SEFWKLMTKNTWTL-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to human Vasopressin V2 receptor expressed in HeLa cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 328.84, ALogP 4.75, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCCCc3cc(Cl)ccc32)c(Cl)c1
InChIKey: KGLIYGXMEABRLV-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to human Vasopressin V2 receptor expressed in HeLa cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 363.29, ALogP 5.04, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): O.OC(CC1CCN(Cc2ccccc2)CC1)c1ccco1
InChIKey: ZWWKUMNQCZDNEL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 285.39, ALogP 3.62, HBA 3, HBD 1, PSA 36.61, QED 0.91
Compound (SMILES): O.OC(CC1CCN(Cc2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: SAXAWKOXRQLNOP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 345.49, ALogP 5.18, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): Clc1cc2oc3cc(Cl)c(Cl)c(Cl)c3c2cc1Cl
InChIKey: SBMIVUVRFPGOEB-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 340.42, ALogP 6.85, HBA 1, HBD 0, PSA 13.14, QED 0.41
Compound (SMILES): Clc1ccc2oc3c(Cl)c(Cl)c(Cl)c(Cl)c3c2c1
InChIKey: ZCTNDJSCLPJCRA-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 119.95 nM (pChEMBL 6.920000076293945)
Descriptors: MW 340.42, ALogP 6.85, HBA 1, HBD 0, PSA 13.14, QED 0.32
Compound (SMILES): O=C(O)CCCCCC(CNS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1
InChIKey: SHYBZZCSPUTWDK-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: The compound was tested in vitro for its inhibitory activity against thromboxane synthase A2 (TXA2)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 410.92, ALogP 3.83, HBA 4, HBD 2, PSA 96.36, QED 0.55
Compound (SMILES): COc1cc2nc(N[C@H](C)Cc3ccc(OC)c(S(N)(=O)=O)c3)nc(N)c2cc1OC
InChIKey: QIIBGPIFAIVPTJ-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.52, ALogP 1.93, HBA 9, HBD 3, PSA 151.68, QED 0.47
Compound (SMILES): COc1cc2nc(N(C)CCC(c3ccccc3)c3ccccc3)nc(N)c2cc1OC
InChIKey: BLUONAREVSMXCN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.54, ALogP 4.89, HBA 6, HBD 1, PSA 73.5, QED 0.43
Compound (SMILES): Clc1cc2oc3ccccc3c2cc1Cl
InChIKey: GETJJZZRPQFSFM-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 4720.63 nM (pChEMBL 5.329999923706055)
Descriptors: MW 237.09, ALogP 4.89, HBA 1, HBD 0, PSA 13.14, QED 0.54
Compound (SMILES): Clc1ccc2c(c1)oc1ccccc12
InChIKey: BBOZMMAURMEVAR-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 41975.9 nM (pChEMBL 4.380000114440918)
Descriptors: MW 202.64, ALogP 4.24, HBA 1, HBD 0, PSA 13.14, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CN[C@H](CF)C2
InChIKey: UVZIROVIMYDLKZ-VIFPVBQESA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase).
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 210.21, ALogP 1.58, HBA 3, HBD 1, PSA 55.17, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CN[C@@H](CF)C2
InChIKey: UVZIROVIMYDLKZ-SECBINFHSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase).
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 210.21, ALogP 1.58, HBA 3, HBD 1, PSA 55.17, QED 0.6
Compound (SMILES): Clc1cc2c(oc3cc(Cl)c(Cl)c(Cl)c32)c(Cl)c1Cl
InChIKey: JEYJJJXOFWNEHN-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 269.77 nM (pChEMBL 6.570000171661377)
Descriptors: MW 374.86, ALogP 7.51, HBA 1, HBD 0, PSA 13.14, QED 0.37
Compound (SMILES): Clc1cc2oc3c(Cl)c(Cl)c(Cl)c(Cl)c3c2cc1Cl
InChIKey: LVYBAQIVPKCOEE-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 230.14 nM (pChEMBL 6.639999866485596)
Descriptors: MW 374.86, ALogP 7.51, HBA 1, HBD 0, PSA 13.14, QED 0.29
Compound (SMILES): COc1cc2nc(N3CCNCC3)nc(N)c2cc1OC
InChIKey: APKHJGDGWQDBGM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 289.34, ALogP 0.64, HBA 7, HBD 2, PSA 85.53, QED 0.86
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C(=O)/C=C/c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
InChIKey: QRUDUXILSDZJOY-URJXLLGMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro anticholinesterase activity was determined against acetylcholinesterase from Torpedo californica
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.78, ALogP 7.14, HBA 2, HBD 0, PSA 23.55, QED 0.41
Compound (SMILES): O=C(CC1CCCN(CC2CC2)C1)c1ccc(F)cc1
InChIKey: WUTBBDJCGXNAOM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 275.37, ALogP 3.52, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Clc1ccc2oc3c(Cl)cc(Cl)c(Cl)c3c2c1
InChIKey: BFTASCFRRBHFFK-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 305.98, ALogP 6.2, HBA 1, HBD 0, PSA 13.14, QED 0.45
Compound (SMILES): Clc1cc2oc3cc(Cl)c(Cl)cc3c2cc1Cl
InChIKey: KSMVNVHUTQZITP-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 41.02 nM (pChEMBL 7.389999866485596)
Descriptors: MW 305.97, ALogP 6.2, HBA 1, HBD 0, PSA 13.14, QED 0.48
Compound (SMILES): CCCC(=O)N[C@H]1CCN(c2cccc(OC)c2)C1
InChIKey: BDYQJTXTXBSBMC-LBPRGKRZSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human MT1 melatonin receptor expressed in NIH3T3 cells.
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 262.35, ALogP 2.19, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CCC(=O)N[C@@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: JNAKEKOTQGGNFU-LLVKDONJSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human MT1 melatonin receptor expressed in NIH3T3 cells.
Measurement: Ki = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 260.34, ALogP 1.73, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): O=C(NC1Cc2ccccc2N(Cc2ccccn2)C1=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: RWBPBDNBISBDEB-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 430.89, ALogP 4.1, HBA 3, HBD 2, PSA 78.09, QED 0.51
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3cc(-c4ccccc4)ccc3[nH]2)Cc2ccccc21
InChIKey: VEXJZPDEENFCNR-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 395.46, ALogP 4.15, HBA 2, HBD 2, PSA 65.2, QED 0.55
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3cc(C(F)(F)F)ccc3[nH]2)Cc2ccccc21
InChIKey: IEKATFIOXMTGEF-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 387.36, ALogP 3.5, HBA 2, HBD 2, PSA 65.2, QED 0.71
Compound (SMILES): CCN(CC)c1ccc(C(=O)N2CCCCc3ccccc32)c(Cl)c1
InChIKey: CYLAHTXCAKAEOF-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to human Vasopressin V2 receptor expressed in HeLa cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 356.9, ALogP 5.17, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CNc1ccc(C(=O)N2CCCCc3ccccc32)c(Cl)c1
InChIKey: XSUDYNVYDAZLEO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to human Vasopressin V2 receptor expressed in HeLa cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 314.82, ALogP 4.36, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): Clc1cc2oc3c(Cl)cc(Cl)c(Cl)c3c2cc1Cl
InChIKey: GCFDWHIKRXCUPJ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 1300.17 nM (pChEMBL 5.889999866485596)
Descriptors: MW 340.42, ALogP 6.85, HBA 1, HBD 0, PSA 13.14, QED 0.41
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: DGUCMTZXMJORQA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 483.57, ALogP 3.71, HBA 7, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): CCCCCCCC(=O)NC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C
InChIKey: IYQJDEVNAVCATM-XQUCVJDWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]MK-0677 as a radiolabeled ligand
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1724.94
Compound (SMILES): ClC[C@H]1Cc2ccccc2CN1
InChIKey: ZNZYOSBKYHUQNJ-SNVBAGLBSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase).
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 181.67, ALogP 1.94, HBA 1, HBD 1, PSA 12.03, QED 0.65
Compound (SMILES): FC[C@@H]1Cc2ccc(Br)cc2CN1
InChIKey: KJOCLAIPXOCSLQ-JTQLQIEISA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase).
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 244.11, ALogP 2.43, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): FC[C@H]1Cc2ccc(Br)cc2CN1
InChIKey: KJOCLAIPXOCSLQ-SNVBAGLBSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase).
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 244.11, ALogP 2.43, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC12CCC2
InChIKey: DSKGHESLQPEDPR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 384.93, ALogP 5.23, HBA 2, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): CN1C(=O)c2c(nn(C)c2Cc2ccccc2)N2CC(C)(C)N=C12
InChIKey: XZXFCSVKXLUIFK-UHFFFAOYSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibition of Phosphodiesterase 3 from bovine heart
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 323.4, ALogP 2.05, HBA 5, HBD 0, PSA 53.73, QED 0.85
Compound (SMILES): Nc1nc(CC2O[C@H](CSc3ccccc3)[C@@H](O)[C@H]2O)nc(NC2Cc3ccccc3C2)n1
InChIKey: MOKIUIDJEICHMZ-LMSKBGPXSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibition of ErmAM methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 465.58, ALogP 1.86, HBA 9, HBD 4, PSA 126.41, QED 0.39
Compound (SMILES): Cc1ccc(COC[C@H]2O[C@@H](Cc3nc(N)nc(NC4Cc5ccccc5C4)n3)[C@H](O)[C@@H]2O)cc1
InChIKey: USEFHPBRHAXAPQ-SGKWCMOWSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibition of ErmAM methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 477.57, ALogP 1.59, HBA 9, HBD 4, PSA 135.64, QED 0.38
Compound (SMILES): COc1cc2nc(N3CCN(C(C)=O)CC3)nc(N)c2cc1OC
InChIKey: RYPUHXSUCBWYDG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 331.38, ALogP 0.9, HBA 7, HBD 1, PSA 93.81, QED 0.89
Compound (SMILES): O=C(O)COC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
InChIKey: TVCSXDBFORAHDS-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of Thromboxane A2 synthase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 454.98, ALogP 3.68, HBA 5, HBD 2, PSA 105.59, QED 0.42
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CCC(=O)c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: FTDBTBLFOYBMNU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: The binding affinity towards Alpha-1A adrenergic receptor in the COS cell line.
Measurement: Ki = 5.68 nM (pChEMBL 8.25)
Descriptors: MW 449.51, ALogP 2.54, HBA 8, HBD 1, PSA 110.88, QED 0.55
Compound (SMILES): O.O=C(CC1CCN(Cc2ccccc2)CC1)c1ccc(O)cc1
InChIKey: JWLSJYVGKANSOZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 309.41, ALogP 3.88, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): O.O=C(CC1CCN(Cc2ccccc2)CC1)c1ccc(CO)cc1
InChIKey: PRULUEUBVVXMEU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 323.44, ALogP 3.66, HBA 3, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): O.OC(CC1CCN(CCc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: MTZVWBQCAVLKBQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 327.44, ALogP 4.2, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): C/C=C(\C)C(=O)N[C@@H]1[C@H](OC(C)=O)[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]34)[C@@]2(C)C[C@@H]1O
InChIKey: QDWARQARJPJBNM-MZHFMOSXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro anticholinesterase activity against butyrylcholinesterase from torpedo californica
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 502.74, ALogP 4.56, HBA 5, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): C/C=C(\C)C(=O)N[C@@H]1[C@H](OC(C)=O)[C@@H]2CC[C@H]3C4=CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O
InChIKey: MRIVWKAJWKKYCM-WSURCRKTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro anticholinesterase activity was determined against acetylcholinesterase from Torpedo californica
Measurement: IC50 = 61300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 500.72, ALogP 4.48, HBA 5, HBD 2, PSA 78.87, QED 0.33
Compound (SMILES): O=C(N[C@@H]1CCN(c2cccc3c2CCO3)C1)C1CC1
InChIKey: MYPJFFALPYPMPA-GFCCVEGCSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human MT1 melatonin receptor expressed in NIH3T3 cells.
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 272.35, ALogP 1.73, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CN(C)C(=O)C1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: WMVSIGOLIQMRHF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to compete with [3H]YM-09151-2 binding to the human dopamine receptor D3 transfected in CHO cells
Measurement: Ki = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 430.95, ALogP 4.56, HBA 3, HBD 0, PSA 40.62, QED 0.6
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3c(Cl)cccc32)CC1(C)C
InChIKey: NXUBPNABLKWHGY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 372.92, ALogP 5.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)C(N1CCN(C)C(C)(C)C1)CC2c1ccc(F)cc1
InChIKey: QMRDYJDBHVLYNI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 352.5, ALogP 4.74, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)C(N1CCNC(C)(C)C1)CC2c1ccc(F)cc1
InChIKey: YGBDHZJMOPGGDK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 338.47, ALogP 4.39, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1(C)C
InChIKey: FOLDFBZXQLCLJB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 406.47, ALogP 5.45, HBA 2, HBD 0, PSA 6.48, QED 0.61
Compound (SMILES): Clc1cccc(-c2[nH]c(SCC3CCCCO3)nc2-c2ccccc2)c1
InChIKey: UILOLUBORJZCGL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 384.93, ALogP 6.06, HBA 3, HBD 1, PSA 37.91, QED 0.54
Compound (SMILES): Fc1ccc2c(c1)nc(N1CCN(Cc3ccccc3)CC1)c1cccn12
InChIKey: ZMEPAGFWARRSBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]zacopride from 5HT3 receptor in rat cortex
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 360.44, ALogP 3.95, HBA 4, HBD 0, PSA 23.78, QED 0.55
Compound (SMILES): CCC(=O)OC1(c2ccccc2)CCN(CCCC(=O)c2ccccc2)CC1
InChIKey: OABMFFJUPVFTDD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to compete with [3H]YM-09151-2 binding to the human dopamine receptor D3 transfected in CHO cells
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 379.5, ALogP 4.59, HBA 4, HBD 0, PSA 46.61, QED 0.5
Compound (SMILES): O=C(CCN1CCN2c3ccccc3CCC2C1)c1ccc(F)cc1
InChIKey: DOHBWZBXSGIRIR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to compete with [3H]YM-09151-2 binding to the human dopamine receptor D3 transfected in CHO cells
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 338.43, ALogP 3.54, HBA 3, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CC(=O)c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: PXWNTBGUQKWMOQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: The binding affinity towards Alpha-1A adrenergic receptor in the COS cell line.
Measurement: Ki = 10.99 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.48, ALogP 2.15, HBA 8, HBD 1, PSA 110.88, QED 0.46
Compound (SMILES): COc1cc2nc(N3CCN(C(C)=O)CC3)nc(NC(C)=O)c2cc1OC
InChIKey: BLNRJCOAQFRNAD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.41, ALogP 1.27, HBA 7, HBD 1, PSA 96.89, QED 0.86
Compound (SMILES): CC1(C)CN(C2CC(c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CCN1
InChIKey: DLAZTOJTTMSVCY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 392.44, ALogP 5.11, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NC(=O)c5ccccc5)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)N(C)C
InChIKey: XIHQWIIPJIXLEO-FXHHUKKCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro anticholinesterase activity was determined against acetylcholinesterase from Torpedo californica
Measurement: IC50 = 78200 nM (pChEMBL 4.110000133514404)
Descriptors: MW 466.71, ALogP 5.36, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): C/C=C(\C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O
InChIKey: HZOTXNIDOKRKQY-KQFGCDFKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro anticholinesterase activity was determined against acetylcholinesterase from Torpedo californica
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 440.67, ALogP 5.15, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): O=C(Cc1ccncc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: VNASORSTCRZDTP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 298.47 nM (pChEMBL 6.53000020980835)
Descriptors: MW 309.41, ALogP 2.4, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): O=C(Nc1cccc2ccccc12)NC1CCN(Cc2ccccc2)CC1
InChIKey: BVQQWGYSPFFTBU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 22.66 nM (pChEMBL 7.639999866485596)
Descriptors: MW 359.47, ALogP 4.63, HBA 2, HBD 2, PSA 44.37, QED 0.71
Compound (SMILES): C=C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: AWZOTLBLGSFFML-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 381.23, ALogP 4.42, HBA 4, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCCCc3ccccc32)c(Cl)c1
InChIKey: QDSIDUDDIDQCIC-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to human Vasopressin V2 receptor expressed in HeLa cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 328.84, ALogP 4.39, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): COC(=O)c1ccc2[nH]c(C(=O)NC3Cc4ccccc4N(C)C3=O)cc2c1
InChIKey: IONIWZRSZHTCFY-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 377.4, ALogP 2.27, HBA 4, HBD 2, PSA 91.5, QED 0.69
Compound (SMILES): Cc1n[nH]c(CN2C(=O)C(NC(=O)c3cc4cc(Cl)ccc4[nH]3)Cc3ccccc32)n1
InChIKey: IUQPIQITRCMSQR-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.89, ALogP 3.14, HBA 4, HBD 3, PSA 106.77, QED 0.46
Compound (SMILES): COc1ccccc1N(C)C1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
InChIKey: DLHGSZRCHURVAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT in rat hippocampus
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 450.63, ALogP 4.6, HBA 5, HBD 0, PSA 48.91, QED 0.59
Compound (SMILES): CS(=O)(=O)Oc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
InChIKey: BTCWHENRPOMLOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT in rat hippocampus
Measurement: IC50 = 7.25 nM (pChEMBL 8.140000343322754)
Descriptors: MW 486.64, ALogP 3.16, HBA 7, HBD 0, PSA 83.05, QED 0.53
Compound (SMILES): COC(=O)CCCCCCCCCCN1NN=C(NC(=O)Nc2c(C(C)C)cccc2C(C)C)N1
InChIKey: XZDZHWHPWMPZIS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase 1 inhibition in vitro measured in rabbit intestinal microsomes
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 488.68, ALogP 5.33, HBA 7, HBD 4, PSA 107.09, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCN1NN=C(NC(=O)Nc2c(C(C)C)cccc2C(C)C)N1
InChIKey: WCVVLTMQIQIXDW-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase 1 inhibition in vitro measured in rabbit intestinal microsomes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 486.75, ALogP 7.35, HBA 5, HBD 4, PSA 80.79, QED 0.18
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1(C)C
InChIKey: KMKBRLPCUKJMSX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 372.92, ALogP 5.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): c1ccc(-c2nc(SCCCC3OCCCO3)[nH]c2-c2ccccc2)cc1
InChIKey: BMAHLZSDPCBGIB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 380.51, ALogP 5.38, HBA 4, HBD 1, PSA 47.14, QED 0.44
Compound (SMILES): Cn1c(=O)c(-c2cccs2)cc2cnc(Nc3ccccc3)nc21
InChIKey: PUVJHDNOWHKNSB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of mouse c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 334.4, ALogP 3.8, HBA 6, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): OC(CN1CCNCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIKey: KUUJEXLRLIPQQJ-UHFFFAOYSA-N
Target: DNA polymerase (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P06856
Assay: Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimized conditions. Briefly, a 1.2:1 ratio of a 20-mer oligonucleotide primer (5′-GCGAATGAATGACCGCTGAC-3′, SEQ ID No. 1) and a 5′-end biotinylated 100-mer oligonucleotide template (5′-Biotin-AGCACTATTGACATTACAGAGTCGCCTTGGCTCTCTGGCTGTTCGTTGCGGGCTCCGCG TGCGTTGGCTTCGGTCGTCCCGTCAGCGGTCATTCATTGGC-3′) were annealed and loaded into a 96-well microtiter streptavidin-coated plate (Streptawell plates, Roche Applied Science, Indianapolis, Ind., USA) at 5 pmol/well. The wells were incubated at 37 C for 90 min, and washed with 100 L PBS. The reaction was conducted in low salt buffer (20 mM Tris-HCl pH 7.4, 3 mM MgCl2, 0.1 mM EDTA, 0.5 mM DTT, 2% glycerol, 40 ug/mL BSA, 5 uM dNTPs, 1 uM digoxigenin-11-2′-deoxyuridine-5′-triphosphate (DIG-dUTP, Roche Applied Science) with 1 μL vaccinia infected cell lysate or 1 uL of in vitro translated E9 DNA polymerase. The reaction plates were incubated at 37° C
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 467.21, ALogP 3.59, HBA 4, HBD 2, PSA 40.43, QED 0.62
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3ccc(F)c(C#N)c3)cc21
InChIKey: QYXWQJJMCRIUKE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor (PR) in an assay using PRE-luciferase plasmid co-transfected CV-1 cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 296.3, ALogP 4.16, HBA 3, HBD 1, PSA 62.12, QED 0.86
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccnc(N)c3c2)n1
InChIKey: AJHNROHOVIQWOE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (FXa)
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 498.57, ALogP 3.88, HBA 7, HBD 3, PSA 145.99, QED 0.34
Compound (SMILES): C=C/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: UHUXAMBAPFKPGQ-XVNBXDOJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 396.25, ALogP 4.21, HBA 5, HBD 2, PSA 79.8, QED 0.5
Compound (SMILES): OC(CCCN1CCN2CCc3[nH]c4ccccc4c3C2C1)c1ccc(F)cc1
InChIKey: GGLXFWQANMJCNR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to compete with [3H]YM-09151-2 binding to the human dopamine receptor D3 transfected in CHO cells
Measurement: Ki = 2412 nM (pChEMBL 5.619999885559082)
Descriptors: MW 393.51, ALogP 4.04, HBA 3, HBD 2, PSA 42.5, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCOc2cc3ccccc3cc2C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: IVHBOUQRQOAGSH-HHIOAARCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibition of HIV protease
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 687.79, ALogP 1.97, HBA 8, HBD 5, PSA 189.39, QED 0.27
Compound (SMILES): CC(C)C(=O)N[C@@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: MRHCVLSMVRDSOU-GFCCVEGCSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human MT1 melatonin receptor expressed in NIH3T3 cells.
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 274.36, ALogP 1.97, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: FSSZVYLSEYZOSN-LLVKDONJSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human MT1 melatonin receptor expressed in NIH3T3 cells.
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 246.31, ALogP 1.34, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CNc1ncc2cc(-c3ccsc3)c(=O)n(C)c2n1
InChIKey: OWXIAWYKCZYZSJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of mouse c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.33, ALogP 2.1, HBA 6, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CCOC(CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)OCC
InChIKey: DPSOBGLGMJUMOF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 382.53, ALogP 5.63, HBA 4, HBD 1, PSA 47.14, QED 0.36
Compound (SMILES): CCOC(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)OCC
InChIKey: ZVFAJJUAHFGWJE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 368.5, ALogP 5.23, HBA 4, HBD 1, PSA 47.14, QED 0.41