lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc1-2
InChIKey: YKYOQIXTECBVBB-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 341.37, ALogP 2.35, HBA 6, HBD 0, PSA 73.66, QED 0.8
Compound (SMILES): Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: IZQHULBHKPGOAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-TK in human A431 cell lysate assessed as reduction in EGF stimulated kinase activity after 60 mins using biotinylated peptide substrate by ELISA
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 315.17, ALogP 3.72, HBA 4, HBD 2, PSA 63.83, QED 0.71
Compound (SMILES): Cc1cccc(Nc2ncnc3cnc(Cl)nc23)c1
InChIKey: QMOSIXMIXVFZRG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of phospholipase C gamma1 by Epidermal growth factor receptor, from human A431 carcinoma cell vesicles
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 271.71, ALogP 3.13, HBA 5, HBD 1, PSA 63.59, QED 0.73
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: SVFXPTLYMIXFRX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(O)ccc2S1(=O)=O
InChIKey: YNTPPOZAYYWSFD-SSDOTTSWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 301.32, ALogP -0.3, HBA 6, HBD 4, PSA 118.97, QED 0.44
Compound (SMILES): COCCN(CCOC)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: AOGHOLYAHTXNDD-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Ability to inhibit expression of Vascular cell adhesion molecule 1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.8, ALogP 1.53, HBA 6, HBD 0, PSA 98.98, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)NCc2ccccc2)ccc1Cl
InChIKey: SUONRFIYLNEYMR-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Ability to inhibit expression of Vascular cell adhesion molecule 1
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 326.76, ALogP 2.73, HBA 4, HBD 1, PSA 89.31, QED 0.68
Compound (SMILES): OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: NJMYODHXAKYRHW-DVZOWYKESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vivo binding affinity against dopamine (D1) receptor in rat caudate-putamen tissue using [3H]SCH-23390 as radioligand
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 434.53, ALogP 4.6, HBA 4, HBD 1, PSA 26.71, QED 0.63
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCCN2C2C3CCCC2CCC3)cc(Br)c2ccccc12
InChIKey: OXPSOFUXALIQFQ-MCLLYFMISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]IABN radioligand.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 485.47, ALogP 5.77, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(CN(Cc1ccccc1)Cc1ccccc1)c1ccccc1
InChIKey: YWPYDTRIUZIRJB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 533.76, ALogP 8.54, HBA 2, HBD 2, PSA 44.37, QED 0.19
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCCN2C2CCCCC2)cc(Br)c2ccccc12
InChIKey: JVVXYJOBIBKLSD-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]IABN radioligand.
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 445.4, ALogP 5.14, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): Cc1ccc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)cc1
InChIKey: PMFGUFKMTACZHR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): c1ccc(Cc2nnc3c4ccccc4c(OCc4ccccn4)nn23)cc1
InChIKey: CEKLYQQZGFQPAC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 367.41, ALogP 3.84, HBA 6, HBD 0, PSA 65.2, QED 0.47
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3ccccc3NS(C)(=O)=O)nc12
InChIKey: WHUXWHWBOXGHSM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from rabbit platelets
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 361.43, ALogP 1.65, HBA 6, HBD 2, PSA 109.74, QED 0.72
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3ccccc3OCC3CC3)nc12
InChIKey: DOEKANBUIKUFKH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from rabbit platelets
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 338.41, ALogP 3.06, HBA 5, HBD 1, PSA 72.8, QED 0.75
Compound (SMILES): CCCc1n[nH]c2c(=O)[nH]c(-c3ccccc3)nc12
InChIKey: VAHVRRBMGUFRSD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 254.29, ALogP 2.27, HBA 3, HBD 2, PSA 74.43, QED 0.75
Compound (SMILES): CCOC(=O)N1CCN(CCCCCC(=O)NC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)CC1.CCOC(C)=O
InChIKey: DPWQOGCPNMHTCN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 593.81, ALogP 6.25, HBA 5, HBD 3, PSA 103.01, QED 0.22
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NC(=O)CCCCCN(CCO)CCO)c1ccccc1
InChIKey: ZCWCDALLMZBKMX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 540.75, ALogP 4.76, HBA 5, HBD 5, PSA 113.93, QED 0.19
Compound (SMILES): CN(C)C1CC(c2ccc(F)c(F)c2)c2ccccc21
InChIKey: AQPODZLKHFVDGO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 273.33, ALogP 4.1, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@@H](C(=O)NO)C(C)C)S3(=O)=O)cc(OC)c1
InChIKey: YHQKAILNGYAYKF-OAQYLSRUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 479.56, ALogP 2.23, HBA 8, HBD 3, PSA 126.43, QED 0.39
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NCc1ccc(O)c(CN(C)C)c1)c1ccccc1
InChIKey: IONCYNUDOKQVJT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 502.7, ALogP 6.35, HBA 4, HBD 4, PSA 76.63, QED 0.25
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2ccccc2S1(=O)=O
InChIKey: ZPDVGCNXBJNBDB-MRVPVSSYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 285.32, ALogP 0, HBA 5, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): COc1ccc2c(c1)NCCN([C@H](C)C(=O)NO)S2(=O)=O
InChIKey: WBMFTZHBDMFDSO-MRVPVSSYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 315.35, ALogP 0.01, HBA 6, HBD 3, PSA 107.97, QED 0.54
Compound (SMILES): CN(C)C1CC(c2ccc(F)cc2)c2ccc(F)cc21
InChIKey: JOESEFFNJUCYQM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 273.33, ALogP 4.1, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): COc1ccc2c(c1)NCN([C@H](C)C(=O)NO)S2(=O)=O
InChIKey: FWIXCOHQTREFPI-SSDOTTSWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 301.32, ALogP -0.04, HBA 6, HBD 3, PSA 107.97, QED 0.53
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NC(=O)CCCCCBr)c1ccccc1
InChIKey: ZYVJCSPFWCUGPR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 516.52, ALogP 6.87, HBA 2, HBD 3, PSA 70.23, QED 0.21
Compound (SMILES): CCOC(=O)C(C)(C)CCCCOC(COCc1ccc(OC)cc1)Cn1ccnc1
InChIKey: OBSLRKBLZYDQFS-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane B2 formation in collagen-stimulated human platelets in platelet rich plasma.
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 432.56, ALogP 4.25, HBA 7, HBD 0, PSA 71.81, QED 0.31
Compound (SMILES): COc1ccc(COCC(Cn2ccnc2)OCCCCC(C)(C)C(=O)O)cc1
InChIKey: MBHDBIPQUMJLEI-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane B2 formation in collagen-stimulated human platelets in platelet rich plasma.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 404.51, ALogP 3.77, HBA 6, HBD 1, PSA 82.81, QED 0.48
Compound (SMILES): CCCCc1nc2ccc([C@@H]3[C@@H]4C(=O)OC[C@@H]4ON3C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GZKMGJWQSRSTMU-WIIGKZCBSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro binding affinity to angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 577.65, ALogP 4.09, HBA 10, HBD 1, PSA 128.12, QED 0.27
Compound (SMILES): CCCCc1nc2ccc([C@H]3[C@@H]4C(=O)CC[C@@H]4ON3C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: TYECQFDFMUOJRO-NBZVVWIMSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro binding affinity to angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 575.67, ALogP 4.9, HBA 9, HBD 1, PSA 118.89, QED 0.28
Compound (SMILES): CCCCc1nc2ccc([C@H]3[C@@H]4CCC[C@@H]4ON3C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HFSBXIQXFLGAIT-ZVAUBVARSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro binding affinity to angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 561.69, ALogP 5.72, HBA 8, HBD 1, PSA 101.82, QED 0.26
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4cccnc4)nn23)cc1
InChIKey: QJBCFALTTSBEEO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 353.39, ALogP 3.92, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): CNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: UMNGEAKUUOJPAX-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Ability to inhibit expression of Vascular cell adhesion molecule 1
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 250.66, ALogP 1.16, HBA 4, HBD 1, PSA 89.31, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: SPZGXONNVLTQDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 236.64, ALogP 0.9, HBA 4, HBD 1, PSA 103.3, QED 0.61
Compound (SMILES): c1ccc(CSc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: CWUDXTOMSGYZBT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 368.46, ALogP 5.24, HBA 5, HBD 0, PSA 43.08, QED 0.41
Compound (SMILES): c1ccc(CCCOc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: LDSZEQFXAQLMOV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 380.45, ALogP 4.96, HBA 5, HBD 0, PSA 52.31, QED 0.39
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3ccccc3OCC)nc12
InChIKey: MXQUEDUMKWBYHI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 312.37, ALogP 2.67, HBA 5, HBD 1, PSA 72.8, QED 0.79
Compound (SMILES): c1ccc(CCOc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: GDQHTINQBXUUJK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 366.42, ALogP 4.57, HBA 5, HBD 0, PSA 52.31, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)c1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: ZSWDNCJKCGDTKT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.44, ALogP 4.58, HBA 5, HBD 0, PSA 46.32, QED 0.47
Compound (SMILES): CCOc1ccccc1-c1nc2c(C)nn(C)c2c(=O)[nH]1
InChIKey: SRVVOQVTSUQJCP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 284.32, ALogP 2.03, HBA 5, HBD 1, PSA 72.8, QED 0.8
Compound (SMILES): COc1ccc2c(c1)NCCN(CC(=O)NO)S2(=O)=O
InChIKey: KDIMQQWECGDHDT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 301.32, ALogP -0.38, HBA 6, HBD 3, PSA 107.97, QED 0.52
Compound (SMILES): CC(C)=CCCC(C)CC(=O)NC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: UDKPHCIJEBYGKN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 491.72, ALogP 7.69, HBA 2, HBD 3, PSA 70.23, QED 0.27
Compound (SMILES): CCCCc1nc2ccc(C(C)(C)OC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1.[Na+]
InChIKey: BEESKKYQUJPVMI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro binding affinity to angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 508.63, ALogP 5.52, HBA 7, HBD 1, PSA 98.58, QED 0.28
Compound (SMILES): N#Cc1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIKey: SCGDEDHSPCXGEC-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Ability to inhibit expression of Vascular cell adhesion molecule 1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 227.56, ALogP 2.03, HBA 5, HBD 0, PSA 110.07, QED 0.57
Compound (SMILES): CSc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
InChIKey: VAKQWULGGDTKGR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.52, ALogP 4.96, HBA 4, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NC(=O)c1cccc2ccccc12)c1ccccc1
InChIKey: XDFCQOXZWOEOFF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 493.65, ALogP 7.38, HBA 2, HBD 3, PSA 70.23, QED 0.24
Compound (SMILES): COc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: LDTMDWOXHYGMAM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 330.19, ALogP 4.14, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): Clc1ccccc1COc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: IUABIMIVYIMTEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 386.84, ALogP 5.18, HBA 5, HBD 0, PSA 52.31, QED 0.43
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCNCC4)ccc3OCC)nc12
InChIKey: UZTKBZXHEOVDRL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from rabbit platelets
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 460.56, ALogP 1.27, HBA 8, HBD 2, PSA 122.21, QED 0.54
Compound (SMILES): CCCc1n[nH]c2c(O)nc(-c3ccccc3OCC)nc12
InChIKey: LSJMCZVDVVSHJA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human corpus cavernosum
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 298.35, ALogP 3.08, HBA 5, HBD 2, PSA 83.92, QED 0.76
Compound (SMILES): CCCc1n[nH]c2c(O)nc(-c3ccccc3O)nc12
InChIKey: UFCUZXFJQDYYRF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from rabbit platelets
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 270.29, ALogP 2.38, HBA 5, HBD 3, PSA 94.92, QED 0.68
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H](NCc3cncn3C2)C1=O
InChIKey: USPFJPDEADLGIG-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 10499.99 nM (pChEMBL 4.980000019073486)
Descriptors: MW 435.49, ALogP 3.96, HBA 6, HBD 1, PSA 83.18, QED 0.45
Compound (SMILES): CN(CCCN(C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: JCRUAKVIMKPDSC-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Ability to inhibit expression of Vascular cell adhesion molecule 1
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 541.39, ALogP 3.14, HBA 8, HBD 0, PSA 161.04, QED 0.33
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)N(c2ccccc2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1Cl
InChIKey: CKIMFCGAJLLXIA-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Ability to inhibit expression of Vascular cell adhesion molecule 1
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 532.34, ALogP 4.39, HBA 8, HBD 0, PSA 157.8, QED 0.32
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NCc1ccccc1)c1ccccc1
InChIKey: MNLTXGNMKKIXGG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 429.61, ALogP 6.59, HBA 2, HBD 3, PSA 53.16, QED 0.36
Compound (SMILES): Cc1cccc(Nc2ncnc3cnc(NCCN4CCOCC4)nc23)c1
InChIKey: COTLDEHUICFEBP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of phospholipase C gamma1 by Epidermal growth factor receptor, from human A431 carcinoma cell vesicles
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 365.44, ALogP 2.22, HBA 8, HBD 2, PSA 88.09, QED 0.69
Compound (SMILES): Cc1cccc(Nc2ncnc3cnc(N(C)C)nc23)c1
InChIKey: XQLOYQBOLORUIS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of phospholipase C gamma1 by Epidermal growth factor receptor, from human A431 carcinoma cell vesicles
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 280.34, ALogP 2.54, HBA 6, HBD 1, PSA 66.83, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)NC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)cc1
InChIKey: IXYZVIMNGQLBLC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 457.62, ALogP 6.53, HBA 2, HBD 3, PSA 70.23, QED 0.36
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(CNC(=O)c1ccccc1)c1ccccc1
InChIKey: KRHGNVPTXGZLQD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 443.59, ALogP 6.23, HBA 2, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): COc1ccc(CNC(CCSC)CNC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
InChIKey: OYXPEMWTOBDRGC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 457.68, ALogP 5.98, HBA 4, HBD 3, PSA 62.39, QED 0.37
Compound (SMILES): CCCc1nn(C)c2c(O)nc(-c3cc(S(=O)(=O)N4CCN(C(N)=O)CC4)ccc3OCC)nc12
InChIKey: NOSZJVZUMLQOJU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from rabbit platelets
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 503.59, ALogP 1.47, HBA 9, HBD 2, PSA 156.77, QED 0.49
Compound (SMILES): Cc1ccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)nc1
InChIKey: IVVHFTRDYKTGCC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)n1
InChIKey: VXVLSQVFRWSMKF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): Clc1cccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)c1
InChIKey: GXLMDLJKUOQUDD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 386.84, ALogP 5.18, HBA 5, HBD 0, PSA 52.31, QED 0.43
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCN(CC1=O)Cc1cncn1C2
InChIKey: NLKNPWNNYCYNKB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibitory concentration against farnesyltransferase was determined
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 435.49, ALogP 3.91, HBA 6, HBD 0, PSA 74.39, QED 0.42
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3ccccc3[N+](=O)[O-])nc12
InChIKey: YCUPRYDDWADPAJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from rabbit platelets
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 313.32, ALogP 2.18, HBA 6, HBD 1, PSA 106.71, QED 0.59
Compound (SMILES): CC(Oc1nn2c(-c3ccccc3)nnc2c2ccccc12)c1ccccn1
InChIKey: IUQSZUWRMNDZII-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 367.41, ALogP 4.48, HBA 6, HBD 0, PSA 65.2, QED 0.47
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NC(=O)c1cc2ccccc2[nH]1)c1ccccc1
InChIKey: HQQCOTMSQSYLFC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 482.63, ALogP 6.71, HBA 2, HBD 4, PSA 86.02, QED 0.23
Compound (SMILES): O=C(c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: SOJWEAJNHAWZTG-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Ability to inhibit expression of Vascular cell adhesion molecule 1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.11, ALogP 4.04, HBA 5, HBD 0, PSA 103.35, QED 0.47
Compound (SMILES): CCCCc1nc2ccc([C@H]3C[C@H](CO)ON3C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GXGPQZSLPQKAHA-QDPGVEIFSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro binding affinity to angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 551.65, ALogP 4.3, HBA 9, HBD 2, PSA 122.05, QED 0.28
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NP(=O)(OCCC#N)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-]
InChIKey: LAUPZWJCAHDSFU-NQYSYDBVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition towards HIV-reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 600.53, ALogP 2.72, HBA 11, HBD 3, PSA 226.29, QED 0.06
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@@H](C(=O)NO)C(C)C)S3(=O)=O)cc(OCC)c1
InChIKey: WJPORLWHPJGLSC-HSZRJFAPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 507.61, ALogP 3.01, HBA 8, HBD 3, PSA 126.43, QED 0.33
Compound (SMILES): COc1c(C(=O)NC2CCN(C3CCCC3)CC2)cc(Br)c2ccccc12
InChIKey: IBSUSMRNKCYPFQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]IABN radioligand.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 431.37, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21
InChIKey: SPMRKSIEUHZTAA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(CNC(=O)c1ccccc1)c1ccccc1
InChIKey: ROCATXILCFUQMN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 457.62, ALogP 6.27, HBA 2, HBD 3, PSA 70.23, QED 0.35
Compound (SMILES): COc1ccc(CNC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)C(C)C)cc1
InChIKey: XAYNMCWPDATELQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 425.62, ALogP 5.88, HBA 3, HBD 3, PSA 62.39, QED 0.45
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NCc1ccccn1)c1ccccc1
InChIKey: RLKGOOILEBUPFL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 430.6, ALogP 5.98, HBA 3, HBD 3, PSA 66.05, QED 0.39
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(CNC(=O)c1ccccn1)c1ccccc1
InChIKey: CPKWAHZFDTVKBO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 458.61, ALogP 5.66, HBA 3, HBD 3, PSA 83.12, QED 0.39
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCO)CC4)ccc3OCC)nc12
InChIKey: NEYKRKVLEWKOBI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from rabbit platelets
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 504.61, ALogP 0.97, HBA 9, HBD 2, PSA 133.65, QED 0.44
Compound (SMILES): COc1ccc(C(=O)NC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)cc1
InChIKey: YKTYLLDFBHXSBT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 473.62, ALogP 6.23, HBA 3, HBD 3, PSA 79.46, QED 0.34
Compound (SMILES): CCCC(CCC)(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)NC(=O)c1ccc(OC)cc1
InChIKey: LZJQSEIHTGWMSO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 481.68, ALogP 6.83, HBA 3, HBD 3, PSA 79.46, QED 0.31
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NC(=O)c1cnccn1)c1ccccc1
InChIKey: SDFUBPAOMHMBKH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 445.57, ALogP 5.02, HBA 4, HBD 3, PSA 96.01, QED 0.45
Compound (SMILES): Cc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: CHMFFBQMSYJXTP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): Cc1ccnc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)c1
InChIKey: IBPJOIOGTFGBRO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): Clc1ncc2ncnc(Nc3ccccc3)c2n1
InChIKey: MBZZMOBHTIEAEW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of phospholipase C gamma1 by Epidermal growth factor receptor, from human A431 carcinoma cell vesicles
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 257.68, ALogP 2.82, HBA 5, HBD 1, PSA 63.59, QED 0.72
Compound (SMILES): CNC1CC(c2ccc(Cl)cc2)c2ccccc21
InChIKey: ZEXDXAZYHUYJAL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 257.76, ALogP 4.14, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(-c3ccccc3C(F)(F)F)ccc2S1(=O)=O
InChIKey: AWUFNEOCKCVYDD-LLVKDONJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 429.42, ALogP 2.68, HBA 5, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)c1
InChIKey: AVYWYSFUVCHTCM-CQSZACIVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki > 10010 nM (pChEMBL 5)
Descriptors: MW 432.5, ALogP 1.87, HBA 6, HBD 4, PSA 127.84, QED 0.43
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NC(=O)c1ccco1)c1ccccc1
InChIKey: HTSQPJDSEMDMNM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 433.55, ALogP 5.82, HBA 3, HBD 3, PSA 83.37, QED 0.42
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NC(=O)c1ccc2ccccc2n1)c1ccccc1
InChIKey: BZQUDOMFVKTGJL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 494.64, ALogP 6.77, HBA 3, HBD 3, PSA 83.12, QED 0.25
Compound (SMILES): CCCCC(=O)NC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: BVAWFDQFVDCUJB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 423.6, ALogP 6.1, HBA 2, HBD 3, PSA 70.23, QED 0.43
Compound (SMILES): COc1ccc(CNC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)Cc2ccccc2)cc1
InChIKey: XUBAXMPEYOGPIH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 473.66, ALogP 6.46, HBA 3, HBD 3, PSA 62.39, QED 0.3
Compound (SMILES): COc1ccc(C(=O)NC(C)(C)CNC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
InChIKey: AKWGOWPJISZYAD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 425.57, ALogP 5.27, HBA 3, HBD 3, PSA 79.46, QED 0.54
Compound (SMILES): Brc1cccc(Nc2ncnc3cnc(NCCc4c[nH]cn4)nc23)c1
InChIKey: OBPPQMUVDDMIQI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of phospholipase C gamma1 by Epidermal growth factor receptor, from human A431 carcinoma cell vesicles
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 411.27, ALogP 3.3, HBA 7, HBD 3, PSA 104.3, QED 0.45
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NC(=O)c1cccc[n+]1[O-])c1ccccc1
InChIKey: XKMHNLXZVBPFGS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 460.58, ALogP 4.86, HBA 3, HBD 3, PSA 97.17, QED 0.33
Compound (SMILES): CCCCc1nc2ccc(C3=NN4CCCCC4C3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KWMOYHJLSVDONG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro binding affinity to angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 558.69, ALogP 5.6, HBA 8, HBD 1, PSA 104.95, QED 0.27
Compound (SMILES): COc1c(C(=O)NC2CC3CCCC(C2)N3C2CCCCC2)cc(Br)c2ccccc12
InChIKey: OBVLIYLZARBQBE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]IABN radioligand.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 485.47, ALogP 6.06, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): COc1c(C(=O)NC[C@H]2CCCN2C2[C@H]3C[C@@H]4C[C@@H](C[C@H]2C4)C3)cc(Br)c2ccccc12
InChIKey: NCPWXKOHFJBWEP-NDKMIFBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]IABN radioligand.
Measurement: Ki = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 497.48, ALogP 5.63, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(OCc3ccccc3)ccc2S1(=O)=O
InChIKey: KFIXLPNCOAUSPO-CYBMUJFWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 391.45, ALogP 1.58, HBA 6, HBD 3, PSA 107.97, QED 0.53
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCCCCCC(C)(C)C(=O)O
InChIKey: VIJHFKMETGRZHJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXRalpha LBD (unknown origin) assessed as inhibition of CDCA-induced bio-SRC-1 recruitment after 30 mins by fluorescence based HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.43, ALogP 4.21, HBA 4, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(-c3ccccc3)ccc2S1(=O)=O
InChIKey: BNTJDVFEUJBXMT-GFCCVEGCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 361.42, ALogP 1.66, HBA 5, HBD 3, PSA 98.74, QED 0.57
Compound (SMILES): COc1cc(CNc2ccc3c(c2)NCCN([C@H](CC(C)C)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: MAPLEBZZVBOXKC-OAQYLSRUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 492.6, ALogP 2.65, HBA 8, HBD 4, PSA 129.23, QED 0.31
Compound (SMILES): Nc1ncc2ncnc(Nc3cccc(Br)c3)c2n1
InChIKey: SJVLDEFAHRZRJJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of phospholipase C gamma1 by Epidermal growth factor receptor, from human A431 carcinoma cell vesicles
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 317.15, ALogP 2.51, HBA 6, HBD 2, PSA 89.61, QED 0.75
Compound (SMILES): CN(C)c1ncc2ncnc(Nc3cccc(Br)c3)c2n1
InChIKey: MEEGNTPYUPZJPV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of phospholipase C gamma1 by Epidermal growth factor receptor, from human A431 carcinoma cell vesicles
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 345.2, ALogP 2.99, HBA 6, HBD 1, PSA 66.83, QED 0.79
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NC(=O)c1ccc2ccccc2[n+]1[O-])c1ccccc1
InChIKey: KBYMJILPJWTTFG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 510.64, ALogP 6.01, HBA 3, HBD 3, PSA 97.17, QED 0.2
Compound (SMILES): CN(C)CCNc1ncc2ncnc(Nc3cccc(Br)c3)c2n1
InChIKey: BRXQCYKQKVTPNS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of phospholipase C gamma1 by Epidermal growth factor receptor, from human A431 carcinoma cell vesicles
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 388.27, ALogP 2.9, HBA 7, HBD 2, PSA 78.86, QED 0.67
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccccc3)ccc2S1(=O)=O
InChIKey: DXGJDBTUJCUBRD-GFCCVEGCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 377.42, ALogP 1.79, HBA 6, HBD 3, PSA 107.97, QED 0.55
Compound (SMILES): CNc1ncc2ncnc(Nc3ccccc3)c2n1
InChIKey: HSTFDYRLOHVGKW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of phospholipase C gamma1 by Epidermal growth factor receptor, from human A431 carcinoma cell vesicles
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 252.28, ALogP 2.21, HBA 6, HBD 2, PSA 75.62, QED 0.74
Compound (SMILES): Clc1ncc2ncnc(Nc3cccc(Br)c3)c2n1
InChIKey: KIJZNASQHHBSGG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of phospholipase C gamma1 by Epidermal growth factor receptor, from human A431 carcinoma cell vesicles
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 336.58, ALogP 3.58, HBA 5, HBD 1, PSA 63.59, QED 0.72
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NC(=O)c1ccccn1)c1ccccc1
InChIKey: SYIDHBHPUCQHFR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 444.58, ALogP 5.62, HBA 3, HBD 3, PSA 83.12, QED 0.42
Compound (SMILES): COc1ccc(C(=O)NC(C)(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccn2)cc1
InChIKey: FJUPVSKJDPGCRW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 488.63, ALogP 5.8, HBA 4, HBD 3, PSA 92.35, QED 0.35
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NC(=O)c1ccccc1)c1ccccc1.CCOC(C)=O
InChIKey: HXKZMFXDXWSFML-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 443.59, ALogP 6.23, HBA 2, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): Oc1[nH]c(Nc2ccc(F)c(F)c2)nc2ncnc1-2
InChIKey: BUWKCTNPZMZBFW-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 263.21, ALogP 2.03, HBA 5, HBD 3, PSA 86.72, QED 0.66
Compound (SMILES): COc1c(C(=O)NC2CCN(Cc3ccccc3)CC2)cc(Br)c2ccccc12
InChIKey: SUQIESLQCIUEKX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]IABN radioligand.
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 453.38, ALogP 5.01, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): COc1c(C(=O)NC2CCN(C3CCCCC3)CC2)cc(Br)c2ccccc12
InChIKey: YPWMABJCFITXHU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]IABN radioligand.
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 445.4, ALogP 5.14, HBA 3, HBD 1, PSA 41.57, QED 0.71