lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCc1c[nH]c2c(F)ccc(O)c12
InChIKey: LPDHCZRVHHMQEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Evaluated for the binding constant at [125I]-DOI-labeled rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 222.26, ALogP 2.12, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): CCCn1c(=O)c2nc(C(C)Cc3ccc(OC)cc3)[nH]c2n(CCC)c1=O
InChIKey: XXCDUJHWRBDDPB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity carried out with [3H]cyclohexyladenosine in guinea pig forebrain membranes against adenosine A1 receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 384.48, ALogP 3.06, HBA 6, HBD 1, PSA 81.91, QED 0.65
Compound (SMILES): CN(CCCN1CCCC1)CCc1ccc(Cl)c(Cl)c1
InChIKey: GRPPOEUSQHMZCG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes
Measurement: Ki = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 315.29, ALogP 3.95, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): CC(CN(C)CCc1ccc(Cl)c(Cl)c1)N(C)C
InChIKey: VMJCGLZOBUKQSE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes
Measurement: Ki = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 289.25, ALogP 3.42, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): C[C@@H](CN1CCCC1)N(C)CCc1ccc(Cl)c(Cl)c1
InChIKey: DBYCCKZCPWSDEM-ZDUSSCGKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 315.29, ALogP 3.95, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2cc3ccccc3cc2Br)C1=O
InChIKey: FWZHXVNQQLBMMO-QPEQYQDCSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Evaluated in vitro for the inhibition of Aldose reductase.
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 392.23, ALogP 3.72, HBA 4, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): CNCCN(C)CCc1ccc(Cl)c(Cl)c1
InChIKey: HJDQVZALAVRTPX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes
Measurement: Ki = 5.78 nM (pChEMBL 8.239999771118164)
Descriptors: MW 261.2, ALogP 2.69, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): N#CC1(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2COc2ccccc21
InChIKey: YKFWLTHKZUBSHE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 473.02, ALogP 5.81, HBA 4, HBD 1, PSA 56.49, QED 0.51
Compound (SMILES): N#Cc1ccc(C2(O)CCN(CCCC(C#N)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: SMLYXACROHVGEK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 435.57, ALogP 5.13, HBA 4, HBD 1, PSA 71.05, QED 0.56
Compound (SMILES): CSc1cccc(CSc2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)c1
InChIKey: ASBZBKYBILPACG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 (P38 MAPK)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 407.54, ALogP 6.29, HBA 4, HBD 1, PSA 41.57, QED 0.38
Compound (SMILES): COc1ccc(C2(O)CCN(CCCC(C#N)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: FFRLOIAKURWWBT-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 = 72400 nM (pChEMBL 4.139999866485596)
Descriptors: MW 440.59, ALogP 5.27, HBA 4, HBD 1, PSA 56.49, QED 0.52
Compound (SMILES): c1ccc(C(OCCN2CCCNCC2)c2ccccc2)cc1
InChIKey: ZCMCGIXZJYXQDQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 310.44, ALogP 3.09, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): c1ccc(CCCN2CCCCC(NCCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: RFRAMHBONGDSJV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 442.65, ALogP 5.87, HBA 3, HBD 1, PSA 24.5, QED 0.38
Compound (SMILES): COC(=O)c1ccc(-c2cc(O)cc(C(C)(C)C)c2)cc1
InChIKey: NQKNYWRKCVDWQI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of intrinsic tyrosine protein kinase activity of the Epidermal growth factor receptor using tripeptide RR-Src
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.36, ALogP 4.14, HBA 3, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CN(C)CCc1c[nH]c2cc(F)cc(O)c12
InChIKey: CMRIBSGIDFNZGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Evaluated for the effective concentration at [125I]-DOI-labeled rat 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 222.26, ALogP 2.12, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): COc1ccc2[nH]cc(CCN(C)C)c2c1F
InChIKey: CTEKFOKTEGQYLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Evaluated for the binding constant at [125I]-DOI-labeled rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 236.29, ALogP 2.42, HBA 2, HBD 1, PSA 28.26, QED 0.88
Compound (SMILES): COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=CC(=O)C1)C2=O
InChIKey: JDSFKENMGHSLLI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant
Measurement: Ki = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 351.38, ALogP 1.79, HBA 6, HBD 0, PSA 89.98, QED 0.8
Compound (SMILES): COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=C(C)C(=O)CC1)C2=O
InChIKey: KSDUXCOBEVKAEB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 379.43, ALogP 2.57, HBA 6, HBD 0, PSA 89.98, QED 0.78
Compound (SMILES): COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=C(Cc3ccccc3)C(=O)CC1)C2=O
InChIKey: WBEZUEWNCWTAKO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant
Measurement: Ki = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 455.53, ALogP 3.8, HBA 6, HBD 0, PSA 89.98, QED 0.63
Compound (SMILES): O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1)NC1CCNCC1
InChIKey: FKNYYGISCULARV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 575.2, ALogP 5.44, HBA 4, HBD 4, PSA 76.63, QED 0.26
Compound (SMILES): COC(=O)C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: MVHSSBPHEADWGK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 478.03, ALogP 5.56, HBA 4, HBD 1, PSA 49.77, QED 0.43
Compound (SMILES): Fc1ccc(C(OCCN2CCCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: DUNNQMCSUALPMK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 464.6, ALogP 5.71, HBA 3, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): COCOc1cc(-c2ccccc2)ccc1-c1ccc(C(=O)OCC(C)CC(C)(C)C)cc1
InChIKey: NRDZJCPQCVQANM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of intrinsic tyrosine protein kinase activity of the Epidermal growth factor receptor using tripeptide RR-Src
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.59, ALogP 7.23, HBA 4, HBD 0, PSA 44.76, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(C(=O)O)cc2)c(O)c1
InChIKey: VYOFZQPSSVIHKQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of intrinsic tyrosine protein kinase activity of the Epidermal growth factor receptor using tripeptide RR-Src
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.33, ALogP 4.05, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(C(=O)NCc3ccccc3)cc2)c(O)c1
InChIKey: SAFPJGKFMZQYOO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of intrinsic tyrosine protein kinase activity of the Epidermal growth factor receptor using tripeptide RR-Src
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 359.47, ALogP 5.29, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): NCCCC/N=C(\S)NCCCN(Cc1cccc2ccccc12)c1ccc(Br)cn1
InChIKey: HJWNVFPJIBHYNM-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity at somatostatin 2 receptor in transfected HEK 293 cell using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 500.51, ALogP 5.01, HBA 4, HBD 3, PSA 66.54, QED 0.15
Compound (SMILES): N#CC(CCCN1CCC(O)(c2cc(Cl)cc(Cl)c2)CC1)(c1ccccc1)c1ccccc1
InChIKey: JDLFQOUTQUGCED-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 479.45, ALogP 6.57, HBA 3, HBD 1, PSA 47.26, QED 0.42
Compound (SMILES): CC(C)(C)c1cc(O)cc(-c2ccc(CO)cc2)c1
InChIKey: WCOZUSLDAIANBD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of intrinsic tyrosine protein kinase activity of the Epidermal growth factor receptor using tripeptide RR-Src
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.35, ALogP 3.85, HBA 2, HBD 2, PSA 40.46, QED 0.86
Compound (SMILES): CN(C)Cc1ccccc1Sc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIKey: MRIVKIPSMKCJEX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity in LLC-PK1 cells by SERT binding assay by using [125I]IDAM as a radioligand
Measurement: Ki = 4.16 nM (pChEMBL 8.380000114440918)
Descriptors: MW 340.81, ALogP 4.6, HBA 4, HBD 0, PSA 46.38, QED 0.59
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(-c2cccc(-c3ccccc3)c2O)cc1
InChIKey: UPSKMDRCWYSOND-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of intrinsic tyrosine protein kinase activity of the Epidermal growth factor receptor using tripeptide RR-Src
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 379.46, ALogP 5.66, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): COC(=O)c1ccc(-c2cccc(-c3ccccc3)c2O)cc1
InChIKey: GIFHLHQTOICXGG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of intrinsic tyrosine protein kinase activity of the Epidermal growth factor receptor using tripeptide RR-Src
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 304.35, ALogP 4.51, HBA 3, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): Cc1cc2nc3ccc(C(=O)NCCCCCC[n+]4ccccc4)cn3c(=O)c2cc1C
InChIKey: KYXBRCLEDQAIJS-UHFFFAOYSA-O
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]PAF as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.54, ALogP 3.74, HBA 4, HBD 1, PSA 67.35, QED 0.26
Compound (SMILES): CCCn1c(=O)c2nc(C(c3ccccc3)C3CC3)[nH]c2n(CCC)c1=O
InChIKey: BMHIGIYMTNDBBQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity carried out with [3H]cyclohexyladenosine in guinea pig forebrain membranes against adenosine A1 receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 366.47, ALogP 3.25, HBA 5, HBD 1, PSA 72.68, QED 0.7
Compound (SMILES): CCCn1c(=O)c2nc(C(C3CC3C)C3CC3C)[nH]c2n(CCC)c1=O
InChIKey: HMVSPWMLAUTJBO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity carried out with [3H]cyclohexyladenosine in guinea pig forebrain membranes against adenosine A1 receptor
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 358.49, ALogP 3.1, HBA 5, HBD 1, PSA 72.68, QED 0.83
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cc3ccccc3cc2Br)SC1=S
InChIKey: UBZKWBJESVGSFS-QPEQYQDCSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Evaluated in vitro for the inhibition of Aldose reductase.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.3, ALogP 3.89, HBA 4, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc3ccccc3c2[N+](=O)[O-])SC1=S
InChIKey: SZDDYWUGCUGMAP-GHXNOFRVSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Evaluated in vitro for the inhibition of Aldose reductase.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 374.4, ALogP 3.03, HBA 6, HBD 1, PSA 100.75, QED 0.38
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)N1CCCCC1
InChIKey: CUIGXBUECCRLGR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.04, ALogP 5.31, HBA 4, HBD 1, PSA 50.5, QED 0.62
Compound (SMILES): CC(C)c1ccc2nc3ccc(C(=O)OCCCCc4cccnc4)cn3c(=O)c2c1
InChIKey: ITDJRWUWKNQINQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]PAF as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.49, ALogP 4.55, HBA 6, HBD 0, PSA 73.56, QED 0.25
Compound (SMILES): COCOc1cc(-c2ccccc2)ccc1-c1ccc(C(=O)OC)cc1
InChIKey: MMXMKJMDSKKTJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of EGF-stimulated DNA synthesis of ER 22 cells by following the incorporation of methyl-[3H]thymidine.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 348.4, ALogP 4.79, HBA 4, HBD 0, PSA 44.76, QED 0.47
Compound (SMILES): CCCCC1(O)CCN(CCCC(C#N)(c2ccccc2)c2ccccc2)CC1
InChIKey: XQJJPORTUWZGIY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.57, ALogP 5.29, HBA 3, HBD 1, PSA 47.26, QED 0.63
Compound (SMILES): CN1C(=O)c2ccccc2C(C#N)(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21
InChIKey: CBUFKJIVRCPPNA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 500.04, ALogP 5.5, HBA 4, HBD 1, PSA 67.57, QED 0.5
Compound (SMILES): C[S+]([O-])c1cccc(CSc2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)c1
InChIKey: ASWWEASHSSNEMM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 (P38 MAPK)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 423.54, ALogP 5.31, HBA 4, HBD 1, PSA 64.63, QED 0.34
Compound (SMILES): S=C(NCCCNc1ccccn1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: LSBNBXGDMFDJPP-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity at somatostatin receptor 4 in transfected BHK cells using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 582.4, ALogP 5.91, HBA 5, HBD 3, PSA 65.11, QED 0.18
Compound (SMILES): O=C1CC(CN2CCN(c3ccccn3)CC2)Cc2occc21
InChIKey: IVSGQJPRVWTHND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity against serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 311.38, ALogP 2.24, HBA 5, HBD 0, PSA 49.58, QED 0.87
Compound (SMILES): S=C(NCCCNc1ccccn1)NCCCN(Cc1ccc(Br)cc1)c1ccccn1
InChIKey: LPFGEJGDBQHPNH-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity at somatostatin receptor 4 in transfected BHK cells using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 513.51, ALogP 4.6, HBA 5, HBD 3, PSA 65.11, QED 0.24
Compound (SMILES): S=C(NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1)NCCc1ccccn1
InChIKey: LEPLUZQACJKCSY-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity at somatostatin 2 receptor in transfected HEK 293 cell using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 553.36, ALogP 5.65, HBA 4, HBD 2, PSA 53.08, QED 0.25
Compound (SMILES): c1ccc([C@@]2(N3CCCCC3)CC[C@H]3C[C@H]32)cc1
InChIKey: QWQBIGYOFYXHMI-UAGQMJEPSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Compound was evaluated for its ability to displace [3H]TCP from PCP N-methyl-D-aspartate glutamate receptor in rat brain
Measurement: Ki = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 241.38, ALogP 3.8, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): c1ccc([C@]2(N3CCCCC3)C[C@H]3C[C@H]3C2)cc1
InChIKey: IQHBDLUJVLOBJA-QLPKVWCKSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Compound was evaluated for its ability to displace [3H]TCP from PCP N-methyl-D-aspartate glutamate receptor in rat brain
Measurement: Ki = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 241.38, ALogP 3.8, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2ccc3ccccc3c2)C1=O
InChIKey: YZVJEOFUHCSOJF-JYRVWZFOSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Evaluated in vitro for the inhibition of Aldose reductase.
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 313.33, ALogP 2.96, HBA 4, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): Nc1ncccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: VXSBWAZGDNTUOU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Inhibition of mouse Dopamine receptor D2
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 410.55, ALogP 2.61, HBA 7, HBD 2, PSA 87.38, QED 0.58
Compound (SMILES): O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2cc[nH]c12
InChIKey: WPFSGXCJMOESPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Inhibition of mouse Dopamine receptor D2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 433.58, ALogP 4.11, HBA 5, HBD 2, PSA 64.26, QED 0.43
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: AIWRTTMUVOZGPW-HSPKUQOVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1416.09
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: ZWNUQDJANZGVFO-YHSALVGYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1533.24
Compound (SMILES): Nc1cscc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: ANZGKDRXGOPIJA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Inhibition of mouse Dopamine receptor D2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 415.59, ALogP 3.27, HBA 7, HBD 2, PSA 74.49, QED 0.58
Compound (SMILES): N#CC1(CCCN2CCC(O)(c3ccc(Br)cc3)CC2)c2ccccc2Cc2ccccc21
InChIKey: VTMQZHYEAIEUHQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 501.47, ALogP 5.93, HBA 3, HBD 1, PSA 47.26, QED 0.47
Compound (SMILES): N[C@@H]1C=C[C@H](C(=O)O)C1
InChIKey: VTCHZFWYUPZZKL-CRCLSJGQSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P80147
Assay: Reversible inhibition of pig brain GABA-AT using GABA as substrate
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 127.14, ALogP -0.03, HBA 2, HBD 2, PSA 63.32, QED 0.49
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1c(Cl)cc(C(=O)NC(CCC(=O)O)C(=O)O)cc1Cl
InChIKey: BJWCOCPYUFMOQD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of L1210 thymidylate synthase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 546.37, ALogP 2.91, HBA 8, HBD 5, PSA 178.97, QED 0.24
Compound (SMILES): C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12
InChIKey: KRVXMNNRSSQZJP-PHFHYRSDSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Mus musculus
UniProt: O35627
Assay: Inhibitory concentration against mammalian m-constitutive androstane receptor (mCAR) activity
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 274.45, ALogP 4.56, HBA 1, HBD 1, PSA 20.23, QED 0.64
Compound (SMILES): Fc1ccc(-c2c(-c3ccncc3)[nH]c3cncnc23)cc1
InChIKey: VTZDALBSCZLACJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory concentration against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 290.3, ALogP 3.83, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): O=C1CC(CN2CCN(c3ccccc3)CC2)Cc2occc21
InChIKey: WTEKLQYQDYLCLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity against serotonin ( 5-hydroxytryptamine 2A receptor ) receptor
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 310.4, ALogP 2.85, HBA 4, HBD 0, PSA 36.69, QED 0.87
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: HKFHHZSSPKIWAP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 368.91, ALogP 4.71, HBA 3, HBD 1, PSA 47.26, QED 0.8
Compound (SMILES): COc1ccc(C(C#N)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1Br
InChIKey: ZIGSTFJZTOHULE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 477.83, ALogP 5.48, HBA 4, HBD 1, PSA 56.49, QED 0.57
Compound (SMILES): c1ccc([C@]2(N3CCCCC3)CC[C@@H]3C[C@@H]32)cc1
InChIKey: QWQBIGYOFYXHMI-HYVNUMGLSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Compound was evaluated for its ability to displace [3H]TCP from PCP N-methyl-D-aspartate glutamate receptor in rat brain
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 241.38, ALogP 3.8, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): c1ccc([C@]2(N3CCCCC3)CC[C@H]3C[C@H]32)cc1
InChIKey: QWQBIGYOFYXHMI-USXIJHARSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Compound was evaluated for its ability to displace [3H]TCP from PCP N-methyl-D-aspartate glutamate receptor in rat brain
Measurement: Ki = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 241.38, ALogP 3.8, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: MEUCPCLKGZSHTA-YAVPXVOBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1632.29
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: ZLHDBMSLLLDWAB-OYEUBRSESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1729.36
Compound (SMILES): CNCCN(C)CCOC(c1ccccc1)c1ccccc1
InChIKey: VAIUDQXXZGHICS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 298.43, ALogP 2.94, HBA 3, HBD 1, PSA 24.5, QED 0.77
Compound (SMILES): COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(C)oc(=O)c1)C2=O
InChIKey: PEJCTBILKVXCDY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 393.42, ALogP 2.26, HBA 7, HBD 0, PSA 103.12, QED 0.77
Compound (SMILES): COC(=O)C(C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: ZPCLXACRKOAOMM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 426.94, ALogP 4.04, HBA 5, HBD 1, PSA 73.56, QED 0.68
Compound (SMILES): O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2c1NCCC2
InChIKey: RPBVWEILTAVEHF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Inhibition of mouse Dopamine receptor D2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 449.62, ALogP 3.99, HBA 6, HBD 2, PSA 60.5, QED 0.53
Compound (SMILES): CCOC(=O)C(C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: FLCHLKRLUODAAE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 440.97, ALogP 4.43, HBA 5, HBD 1, PSA 73.56, QED 0.61
Compound (SMILES): C[S+]([O-])c1ccc(CSc2nc(-c3ccc(Br)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: PWLDFXNLVRLEKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 (P38 MAPK)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 484.44, ALogP 5.93, HBA 4, HBD 1, PSA 64.63, QED 0.27
Compound (SMILES): CC12C=CCC1C1CCC3=CC(=O)CCC3(C)C1CC2
InChIKey: HNDHDMOSWUAEAW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Mus musculus
UniProt: O35627
Assay: Inhibitory concentration against mouse constitutive androstane receptor (mCAR) activity was determined as pIC50
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 270.42, ALogP 4.68, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CC(C)(CN)CNCCOC(c1ccccc1)c1ccccc1
InChIKey: AUSBQGUOSUIIQF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 312.46, ALogP 3.37, HBA 3, HBD 2, PSA 47.28, QED 0.7
Compound (SMILES): CN(CCCc1ccccc1)CCN(C)CCOC(c1ccccc1)c1ccccc1
InChIKey: RLHULZKZUDFBGK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 416.61, ALogP 5.29, HBA 3, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): c1ccc(CCCN2CCCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: IRSSQYPVPPWBSQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 428.62, ALogP 5.43, HBA 3, HBD 0, PSA 15.71, QED 0.43
Compound (SMILES): c1ccc(C(OCCN2CCNCC2)c2ccccc2)cc1
InChIKey: MBFDHHKTIBKZNR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 296.41, ALogP 2.7, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1nc3ccccn3c(=O)c1Cl)C2=O
InChIKey: QFJMEOXEUQGBIL-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant
Measurement: Ki = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 463.9, ALogP 2.66, HBA 8, HBD 0, PSA 107.28, QED 0.57
Compound (SMILES): COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1nc3ccccn3c(=O)c1Cc1ccccc1)C2=O
InChIKey: RNEACDAXDAZWKB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 519.58, ALogP 3.6, HBA 8, HBD 0, PSA 107.28, QED 0.37
Compound (SMILES): Cn1cccc1C(C#N)CCCN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: REUWUBBSGRWODF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 371.91, ALogP 4.05, HBA 4, HBD 1, PSA 52.19, QED 0.83
Compound (SMILES): C[C@@H]1CN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H](C)CN1CCCc1ccccc1
InChIKey: CNCNZYATGYMZNQ-RPWUZVMVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 478.63, ALogP 6.1, HBA 3, HBD 0, PSA 15.71, QED 0.35
Compound (SMILES): CCC(C)c1cccc2c1C(=O)N(COc1nc3ccccn3c(=O)c1Cl)S2(=O)=O
InChIKey: YIRKXGOOGNYHGW-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 447.9, ALogP 3.04, HBA 7, HBD 0, PSA 98.05, QED 0.6
Compound (SMILES): CN1CCCC[C@H]1[C@H]1CCc2cccc(O)c2O1
InChIKey: JCNVDCJZLABBNW-GXTWGEPZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]cytisine in rat brain
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1cccn1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccccn1)Cc1ccccc1
InChIKey: LLQOKDMNSXHJQQ-ZHODSEKVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human plasma renin at pH 7.4
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 688.91, ALogP 3.94, HBA 8, HBD 4, PSA 149.68, QED 0.15
Compound (SMILES): CCCn1c(=O)c2nc(C(CC)CC)[nH]c2n(CCC)c1=O
InChIKey: SBXBADFTDZTYIK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity carried out with [3H]cyclohexyladenosine in guinea pig forebrain membranes against adenosine A1 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 306.41, ALogP 2.61, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(C)oc(=O)c1Cl)C2=O
InChIKey: PEVIQIXPBCSXTR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 427.86, ALogP 2.91, HBA 7, HBD 0, PSA 103.12, QED 0.72
Compound (SMILES): COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(C)oc(=O)c1C(=O)c1ccccc1)C2=O
InChIKey: RXGAHUWYEYOCOO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant
Measurement: Ki = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 497.53, ALogP 3.49, HBA 8, HBD 0, PSA 120.19, QED 0.46
Compound (SMILES): COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(C)n(C)c(=O)c1)C2=O
InChIKey: CDLMNXRBIKEYJH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 406.46, ALogP 2.01, HBA 7, HBD 0, PSA 94.91, QED 0.75
Compound (SMILES): C=CCN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1
InChIKey: IKFDBDJFYBCATB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes
Measurement: Ki = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 327.3, ALogP 4.12, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): CCN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1
InChIKey: NMEAEGORKFOIDR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 315.29, ALogP 3.95, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): N#CC1(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2Oc2ccccc21
InChIKey: YSXBBQBAUUBKAG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 458.99, ALogP 6.02, HBA 4, HBD 1, PSA 56.49, QED 0.51
Compound (SMILES): N#CC1(CCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc2CSc2ccccc21
InChIKey: YJRWAJLQOWHEKR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 468.67, ALogP 5.95, HBA 4, HBD 1, PSA 47.26, QED 0.49
Compound (SMILES): c1ccc(CCCNC[C@H]2CCCN2CCOC(c2ccccc2)c2ccccc2)cc1
InChIKey: GHAOQDNUNJNCCJ-MUUNZHRXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 428.62, ALogP 5.48, HBA 3, HBD 1, PSA 24.5, QED 0.39
Compound (SMILES): COC(=O)N1CCN([C@@H]2Cc3ccc(NC(=O)c4cccc(C)c4-c4ccc(C(F)(F)F)cc4)cc3C2)CC1
InChIKey: NGBACBJFDKYOER-RUZDIDTESA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 537.58, ALogP 5.78, HBA 4, HBD 1, PSA 61.88, QED 0.46
Compound (SMILES): COC(=O)N1CCN([C@H]2Cc3ccc(NC(=O)c4cccc(C)c4-c4ccc(C(F)(F)F)cc4)cc3C2)CC1
InChIKey: NGBACBJFDKYOER-VWLOTQADSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 537.58, ALogP 5.78, HBA 4, HBD 1, PSA 61.88, QED 0.46
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CC[S+]([O-])CC3)c3ccccc23)cc1
InChIKey: UQDWAVPZBOQOCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calculated
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 559.74, ALogP 5.72, HBA 6, HBD 2, PSA 94.48, QED 0.28
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCN1CCN(C)CC1)Cc1ccccc1
InChIKey: KTDCZDMACFVQCY-ZHODSEKVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human plasma renin at pH 7.4
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 727.03, ALogP 3.35, HBA 9, HBD 4, PSA 138.34, QED 0.17
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccncc1)Cc1ccccc1
InChIKey: XQMHPYADRIKWID-ZHODSEKVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human plasma renin at pH 7.4
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 705.97, ALogP 4.74, HBA 8, HBD 4, PSA 144.75, QED 0.14
Compound (SMILES): C[C@@H]1CN(CCOC(c2ccccc2)c2ccccc2)[C@@H](C)CN1CCOC(c1ccccc1)c1ccccc1
InChIKey: LIDYDSLIYWWVDI-RNPORBBMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 534.74, ALogP 6.99, HBA 4, HBD 0, PSA 24.94, QED 0.2
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccn1
InChIKey: ILAFZQLQCWVDDO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 369.9, ALogP 4.11, HBA 4, HBD 1, PSA 60.15, QED 0.83
Compound (SMILES): Cc1cc2nc3ccc(C(=O)NCCCCc4cncnc4)cn3c(=O)c2cc1C
InChIKey: GAXHRSHQGJGGRV-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]PAF as radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.47, ALogP 3.01, HBA 6, HBD 1, PSA 89.25, QED 0.4
Compound (SMILES): CCCCN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1
InChIKey: OUFQPJNFZFDVCB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 343.34, ALogP 4.73, HBA 2, HBD 0, PSA 6.48, QED 0.64
Compound (SMILES): CCCN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1
InChIKey: YRPZVHQLIQXJIE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 329.32, ALogP 4.34, HBA 2, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccc(C(=O)NO)cc1
InChIKey: DFTIKTIWFVAIDS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 278.35, ALogP 2.96, HBA 3, HBD 3, PSA 78.43, QED 0.53
Compound (SMILES): c1ccc(C(OCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c2ccccc2)cc1
InChIKey: OYZBDSAALZWYTR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 506.69, ALogP 6.22, HBA 4, HBD 0, PSA 24.94, QED 0.23
Compound (SMILES): Fc1ccc(C(OCCN2CCNCC2)c2ccc(F)cc2)cc1
InChIKey: WYRSBHWYBFSZIQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 332.39, ALogP 2.98, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccnc1
InChIKey: XSEKCANDBURYRF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Inhibition of mouse Dopamine receptor D2
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 395.53, ALogP 3.02, HBA 6, HBD 1, PSA 61.36, QED 0.62
Compound (SMILES): N=C(N)Nc1cccc(CN2C(=O)C(Cc3ccccc3)N=C(c3ccccc3)c3ccccc32)c1
InChIKey: OMYRQCNQLFNKJA-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin B2 receptor (membranes from Cos-7 cells expressing human B2 receptor) using [3H]-BK as radioligand
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 473.58, ALogP 4.99, HBA 3, HBD 3, PSA 94.57, QED 0.27
Compound (SMILES): O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2[nH]cnc12
InChIKey: VFYDENPYYCCZII-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Inhibitory activity against Dopamine receptor D2 from mice
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 434.57, ALogP 3.5, HBA 6, HBD 2, PSA 77.15, QED 0.44
Compound (SMILES): Oc1ccc(CSc2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: WGVDCJYRUCDNFA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 (P38 MAPK)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 377.44, ALogP 5.28, HBA 4, HBD 2, PSA 61.8, QED 0.46
Compound (SMILES): Fc1ccc(-c2c(-c3ccncc3)oc3cccnc23)cc1
InChIKey: CCUIQKDQTOJLHD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory concentration against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 290.3, ALogP 4.7, HBA 3, HBD 0, PSA 38.92, QED 0.54
Compound (SMILES): OCCNc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1
InChIKey: IDYORHLXHWWCGG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory concentration against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 348.38, ALogP 3.84, HBA 4, HBD 3, PSA 73.83, QED 0.51
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccsc1
InChIKey: LVNMFWVNZZIACP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 374.94, ALogP 4.77, HBA 4, HBD 1, PSA 47.26, QED 0.79
Compound (SMILES): CCOc1ccc(C(C#N)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIKey: LDJQBGKZPSTYAP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 1425 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.96, ALogP 5.11, HBA 4, HBD 1, PSA 56.49, QED 0.65
Compound (SMILES): CC(C)c1ccc2nc3ccc(C(=O)N[C@@H](C)CCCc4cccnc4)cn3c(=O)c2c1
InChIKey: DCNXKPFVMNEKDU-SFHVURJKSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]PAF as radioligand
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 428.54, ALogP 4.51, HBA 5, HBD 1, PSA 76.36, QED 0.44
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CC(CNS(C)(=O)=O)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: KUYSMMDYWSPSDF-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 502.56, ALogP 5.2, HBA 3, HBD 2, PSA 75.27, QED 0.49