lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CCN(C)C)C2=O)c1
InChIKey: WHGIYSAHSDUFNI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 455.56, ALogP 3.89, HBA 4, HBD 2, PSA 77.04, QED 0.59
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)N(Cc1ccccc1I)CN2c1ccccc1)c1ccc(F)cc1
InChIKey: OJTMBEATTITROZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 by displacing [3H]spiperone
Measurement: Ki = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 611.5, ALogP 5.73, HBA 4, HBD 0, PSA 43.86, QED 0.24
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: ZZSAVQUHWPEUSA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 292.39, ALogP 3.92, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NC(=O)c2ccccn2)cc1-c1ccccc1)C(=O)O
InChIKey: PGFKHGGLFYDGJT-NRFANRHFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.53, ALogP 3.94, HBA 5, HBD 3, PSA 108.39, QED 0.46
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccc(C#N)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: VTSJQRLMWJWFHV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 409.45, ALogP 3.52, HBA 4, HBD 2, PSA 97.59, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)C(Cc2ccccc2)C(C)(C)C)C(=O)O)cc1
InChIKey: VYHHUOJHTPBTJY-GEVKEYJPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 544.76, ALogP 5.29, HBA 4, HBD 2, PSA 103.78, QED 0.31
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CCN1CCN(c3cccc4c3OCCO4)CC1)C2=O
InChIKey: GMOXKGDOIHHIPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]2-(di-N-propylamino)-8-hydroxytetralin binding to 5-HT1A receptor of rat frontal cortex homogenates
Measurement: Ki = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 407.47, ALogP 2.18, HBA 6, HBD 0, PSA 62.32, QED 0.72
Compound (SMILES): CCCCS(=O)(=O)NC(CNC(=O)CCNC(=O)c1[nH]nc2cc(C(=N)N)ccc12)C(=O)O
InChIKey: ULMWVACPLANFSN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 481.54, ALogP -0.74, HBA 7, HBD 7, PSA 220.22, QED 0.14
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1cccnc1)c1ccccc1Cl
InChIKey: AKDCDVNDPAZRSM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 330.21, ALogP 4.67, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)NC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: ZNCOVHFRMJEGMK-ZEQRLZLVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro binding affinity against porcine TACE
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 533.63, ALogP 4.01, HBA 6, HBD 4, PSA 132.89, QED 0.28
Compound (SMILES): CCCCS(=O)(=O)NC(CNC(=O)CCNC(=O)c1c[nH]c2cc(C(=N)N)ccc12)C(=O)O
InChIKey: ALDNYPOFXBNJLU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 480.55, ALogP -0.14, HBA 6, HBD 7, PSA 207.33, QED 0.15
Compound (SMILES): COc1cc(Cl)ccc1C(O)(c1ccccc1)c1cccnc1
InChIKey: VUGOEPFUNLHIBN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1798.87 nM (pChEMBL 5.75)
Descriptors: MW 325.8, ALogP 4.03, HBA 3, HBD 1, PSA 42.35, QED 0.79
Compound (SMILES): COc1ccccc1C(c1ccccc1)n1ccnc1
InChIKey: HFOVUZVEKOQRFF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 264.33, ALogP 3.53, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): O=C(Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(I)cnc32)CC1
InChIKey: MPTURSPBHFWZFL-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Compound was tested for the inhibition of Geranylgeranyl transferase type I
Measurement: IC50 > 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 555.85, ALogP 5.5, HBA 3, HBD 0, PSA 46.09, QED 0.39
Compound (SMILES): CCCCCn1nc(-c2ccccc2)c(-c2ccccc2)cc1=O
InChIKey: NGPIXWGYSVKHML-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro acyl-coenzyme A:cholesterol acyltransferase inhibition in rat liver microsomes
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 318.42, ALogP 4.77, HBA 3, HBD 0, PSA 34.89, QED 0.61
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCNC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: VVYSJNRLNVGHLZ-SFTDATJTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro binding affinity against porcine TACE
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 434.5, ALogP 2.79, HBA 6, HBD 4, PSA 112.58, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)OCc4cscn4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: AOAODEKDRRDLGQ-DQEYMECFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro binding affinity against porcine TACE
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 575.65, ALogP 4.3, HBA 9, HBD 3, PSA 142.98, QED 0.21
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)OCc4nccs4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: JOHYDRPBWMKVTC-ZEQRLZLVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro binding affinity against porcine TACE
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 575.65, ALogP 4.3, HBA 9, HBD 3, PSA 142.98, QED 0.21
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CCO)C2=O)c1
InChIKey: FEDPHEUPXHITDF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 428.49, ALogP 3.32, HBA 4, HBD 3, PSA 94.03, QED 0.58
Compound (SMILES): COC(=O)CCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: WYICLMRNBNQBNX-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 375.47, ALogP 5.53, HBA 4, HBD 0, PSA 48.42, QED 0.36
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc(C(=O)O)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: PICDFDQFHOVESX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 428.45, ALogP 3.35, HBA 4, HBD 3, PSA 111.1, QED 0.59
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)n1)C(=O)O
InChIKey: BHZGPWWJYFBUPW-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 433.5, ALogP 5.8, HBA 5, HBD 1, PSA 77.88, QED 0.43
Compound (SMILES): Cc1nc(N2CCCCC2)c2nc(-c3ccc(C)o3)cc-2[nH]1
InChIKey: HBSXZQFWINBNED-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 296.37, ALogP 3.78, HBA 4, HBD 1, PSA 57.95, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N)C(=O)NCCc1ccccc1
InChIKey: UFZFZIFQIKBQDH-NGXZDTIWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 491.64, ALogP 2.43, HBA 4, HBD 5, PSA 129.11, QED 0.27
Compound (SMILES): O=C(O)CNC(=O)[C@@H]1CCCN1C(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: RRIOZKGLISHEDX-WBBUDUBFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 595.74, ALogP 4.03, HBA 4, HBD 3, PSA 115.81, QED 0.45
Compound (SMILES): CCCN1CCCC12COc1cccc(OC)c1C2
InChIKey: VNEQQDVYANFDGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampus membranes,3H-8-OH-DPAT and buspirone for nonspecific binding (NSB)
Measurement: IC50 = 74.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 261.36, ALogP 2.87, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)OCc2ccccc2)C1=O
InChIKey: MBQDRFLPSBGZKW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 553.02, ALogP 5.42, HBA 5, HBD 2, PSA 100.1, QED 0.3
Compound (SMILES): Cc1cc(OCc2ccc(NC(=O)[C@H]3CCN(C(=O)c4ccco4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: RFVBJRNTFIODDG-GMAHTHKFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro binding affinity against porcine TACE
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 528.57, ALogP 3.94, HBA 7, HBD 3, PSA 134, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)CN(Cc2ccccc2[N+](=O)[O-])c2ccccc2)cc1
InChIKey: MGTJZTGXMAKEGV-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 610.78, ALogP 4.9, HBA 7, HBD 2, PSA 133.09, QED 0.13
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)CN(Cc2cccc([N+](=O)[O-])c2)c2ccccc2)cc1
InChIKey: XFXPDDPZRKCPBM-PMERELPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 610.78, ALogP 4.9, HBA 7, HBD 2, PSA 133.09, QED 0.13
Compound (SMILES): COC(=O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)OC)c1
InChIKey: KQGDTCSBPRAESQ-XPSICWQNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 779.93, ALogP 6.78, HBA 7, HBD 3, PSA 139.9, QED 0.14
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1C(=O)O
InChIKey: HMOZNQRMMQTHID-LUFPAJECSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 751.88, ALogP 6.61, HBA 5, HBD 5, PSA 161.9, QED 0.12
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(S(C)(=O)=O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: WWXZQIVISJRIMS-VXKWHMMOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro binding affinity against porcine TACE
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 512.59, ALogP 2.46, HBA 7, HBD 3, PSA 137.93, QED 0.33
Compound (SMILES): CN1CCN(C(=O)CN2C(=O)C(NC(=O)Nc3ccc(Cl)cc3)N=C(c3ccccc3)c3ccccc32)CC1
InChIKey: OTWUWDFMCIAVBR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig cortex.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 545.04, ALogP 3.45, HBA 5, HBD 2, PSA 97.35, QED 0.51
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KSMSPMKPVAUQAX-WICATIIFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 598.7, ALogP 0.69, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)C(C)(C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: BCOTYZPOPMIHQH-VCHRRKICSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 598.7, ALogP 0.73, HBA 6, HBD 7, PSA 198.59, QED 0.24
Compound (SMILES): N=C(N)c1ccc2[nH]c(C(=O)NCC(=O)NC(CC(=O)O)c3ccccc3)cc2c1
InChIKey: IEUNLBRSIAWQKT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 407.43, ALogP 1.51, HBA 4, HBD 6, PSA 161.16, QED 0.25
Compound (SMILES): CC(CCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2Cl)n1)C(=O)O
InChIKey: LKWMUZSBLQRLJV-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.92, ALogP 6.07, HBA 5, HBD 1, PSA 77.88, QED 0.4
Compound (SMILES): CC(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2Cl)n1)C(=O)O
InChIKey: CORCCIXPSKDMOL-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor of human polymorphonuclear leukocytes
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 409.91, ALogP 6.34, HBA 3, HBD 1, PSA 59.42, QED 0.42
Compound (SMILES): CC(CCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)n1)C(=O)O
InChIKey: HWSWZESMKTVEGZ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 419.48, ALogP 5.41, HBA 5, HBD 1, PSA 77.88, QED 0.47
Compound (SMILES): Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: AWAYNEMCHILZCF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system by Z'-Lyte assay
Measurement: IC50 = 3.38 nM (pChEMBL 8.470000267028809)
Descriptors: MW 270.72, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.7
Compound (SMILES): COc1ccc2c(c1)c[n+](C)c1c3cc(OC)c(OC)cc3ccc21
InChIKey: PKIYGFDTMSKDMV-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 334.4, ALogP 4, HBA 3, HBD 0, PSA 31.57, QED 0.42
Compound (SMILES): CCCN1C(=O)CCC12COc1cccc(OC)c1C2
InChIKey: VBCPUAUAQUHYQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampus membranes,3H-8-OH-DPAT and buspirone for nonspecific binding (NSB)
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 275.35, ALogP 2.4, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): COc1cccc2c1CC1(CCCN1)CO2
InChIKey: KUXGHNDAHPGZBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampus membranes,3H-8-OH-DPAT and buspirone for nonspecific binding (NSB)
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 219.28, ALogP 1.75, HBA 3, HBD 1, PSA 30.49, QED 0.78
Compound (SMILES): O=C(NO)[C@H]1CCC[C@@H]1C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: ZISSKBQNAGMCRC-ROUUACIJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 354.41, ALogP 3.13, HBA 4, HBD 3, PSA 87.66, QED 0.55
Compound (SMILES): O=C(NO)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(COc2cccc3ncccc23)cc1
InChIKey: JKNLEZFIFUXSHW-OALUTQOASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 419.48, ALogP 4.06, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): CCCC[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UPYRHIUUCMHYRX-GOXAKLKVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity for Cholecystokinin type A receptor using [125I]BH-CCK-8 in rat pancreatic tissue
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 977.11, ALogP 1.6, HBA 11, HBD 9, PSA 325.59, QED 0.04
Compound (SMILES): CO[C@H]1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)[C@]1(C)I
InChIKey: UAZORMJZFVHZFJ-VDAHKBHNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration in vitro against HIV-1-infected CEM cells relative to uninfected untreated controls
Measurement: EC50 = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 425.18, ALogP 0.49, HBA 6, HBD 2, PSA 136.86, QED 0.22
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)N(CCc1ccccc1)CN2c1ccccc1)c1ccc(F)cc1
InChIKey: BBIKLYNFXVJLRQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine receptor D2
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 499.63, ALogP 5.17, HBA 4, HBD 0, PSA 43.86, QED 0.38
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: QOGHJMHAONXOFF-ZEQRLZLVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro binding affinity against porcine TACE
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 504.59, ALogP 3.69, HBA 6, HBD 3, PSA 120.86, QED 0.33
Compound (SMILES): CCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)cc1=O
InChIKey: KIBOVPDMJDFYFZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro acyl-coenzyme A:cholesterol acyltransferase inhibition in rat liver microsomes
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 332.45, ALogP 5.16, HBA 3, HBD 0, PSA 34.89, QED 0.56
Compound (SMILES): CCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: PGKKENSSRKRVNX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Leishmania major.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 258.32, ALogP 2.02, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): CC(C)c1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: NLRAJJSFXGCYGO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 320.44, ALogP 4.74, HBA 3, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CN(CC(=O)NC(CC(=O)O)c1ccccc1)C(=O)c1cc2cc(C(=N)N)ccc2[nH]1
InChIKey: KNGNIQMKNHIJQW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.46, ALogP 1.86, HBA 4, HBD 5, PSA 152.37, QED 0.28
Compound (SMILES): COC(=O)[C@H]1CCCN1OC(=O)CN1C(=O)C(NC(=O)Nc2cccc(OC)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: WONMOMKXPHXLRP-RXVAYIKUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 585.62, ALogP 3.12, HBA 9, HBD 2, PSA 138.87, QED 0.38
Compound (SMILES): COc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)N3CCN(C)CC3)C2=O)c1
InChIKey: BQILMYSYWYSORF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 540.62, ALogP 2.8, HBA 6, HBD 2, PSA 106.58, QED 0.5
Compound (SMILES): Cc1cc(Cl)cc(C(=O)Nc2cc(S(=O)(=O)c3ccc(Cl)cc3)ccc2Cl)c1O
InChIKey: ZQRCPFSOUWSKRS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibitory activity against Bcl-2
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 470.76, ALogP 5.75, HBA 4, HBD 2, PSA 83.47, QED 0.51
Compound (SMILES): N=C(N)c1ccc2[nH]c(C(=O)NCCC(=O)NC(CC(=O)O)c3ccccc3)cc2c1
InChIKey: AEOGWYUSXMELHH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.46, ALogP 1.9, HBA 4, HBD 6, PSA 161.16, QED 0.23
Compound (SMILES): CC(C)C(C(=O)O)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
InChIKey: COHIEJLWRGREHV-XFFZJAGNSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibitory activity against Bcl-2
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 400.32, ALogP 3.76, HBA 4, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): CCOC(=O)C(C#N)C1c2cc(Br)ccc2OC(N)C1C(=O)OCC
InChIKey: AKOLMGYGGXYTGK-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibitory activity against Bcl-2
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.25, ALogP 2.09, HBA 7, HBD 1, PSA 111.64, QED 0.74
Compound (SMILES): C/N=N/Nc1ccc2ncnc(Nc3cccc(C)c3)c2c1
InChIKey: LVSKRGBRYXZIRX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of epidermal growth factor receptor tyrosine kinase (EGFR TK)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 292.35, ALogP 4.09, HBA 5, HBD 2, PSA 74.56, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC1=O
InChIKey: UMKHUVRCCMAOBN-OTPQXUHPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 612.73, ALogP 1.12, HBA 6, HBD 7, PSA 198.59, QED 0.22
Compound (SMILES): c1ccc(-c2cc3nc[nH]c(N4CCCCC4)c-3n2)cc1
InChIKey: YUMHJNLARBJTDG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 278.36, ALogP 3.57, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)OC(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: KVBHIVSGXGLJKE-ZEQRLZLVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro binding affinity against porcine TACE
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 520.59, ALogP 4.05, HBA 7, HBD 3, PSA 130.09, QED 0.32
Compound (SMILES): CSCC[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RYALPIZQEKPBPW-CPDVWBMRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity for Cholecystokinin type A receptor using [125I]BH-CCK-8 in rat pancreatic tissue
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 999.16, ALogP 0.38, HBA 13, HBD 10, PSA 334.38, QED 0.03
Compound (SMILES): CCCC[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YHDUEGBFQQMFAU-IMEMCKAMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity for Cholecystokinin type A receptor using [125I]BH-CCK-8 in rat pancreatic tissue
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 977.11, ALogP 1.6, HBA 11, HBD 9, PSA 325.59, QED 0.04
Compound (SMILES): CC(C)CCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: ZMEQPYVPTDYEEM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine receptor D2
Measurement: Ki = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 465.61, ALogP 4.98, HBA 4, HBD 0, PSA 43.86, QED 0.49
Compound (SMILES): CCCCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: MUDRMLJUTREPSJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine receptor D2
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 451.59, ALogP 4.73, HBA 4, HBD 0, PSA 43.86, QED 0.52
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: JTLMIAYFCQRTPH-NLFFAJNJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 477.59, ALogP 3.55, HBA 4, HBD 3, PSA 108.13, QED 0.32
Compound (SMILES): NS(=O)(=O)Oc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)oc2c1
InChIKey: WVFKHABTVMXMAX-DHDCSXOGSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human aryl sulfatase using p-nitrocatechol sulfate as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 360.44, ALogP 3.25, HBA 5, HBD 1, PSA 95.42, QED 0.91
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(O)c1)C(N)=O
InChIKey: IZDSLPGXLRWXIF-LZCJLJQNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 220.18, ALogP 0.2, HBA 5, HBD 4, PSA 127.57, QED 0.32
Compound (SMILES): NC(=O)c1ccc2cc(O)c(O)cc2c1
InChIKey: PXGLKMVBMFGFCW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Ability to inhibit autophosphorylation of immunopurified p56Ick
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 203.2, ALogP 1.35, HBA 3, HBD 3, PSA 83.55, QED 0.61
Compound (SMILES): O=C(O)CCCCCOc1cc(-c2ccc(Cl)cc2)c2ccccc2n1
InChIKey: NJPHOGPVYRFHDQ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 369.85, ALogP 5.58, HBA 3, HBD 1, PSA 59.42, QED 0.53
Compound (SMILES): c1ccc(-c2cc3nc(C4CC4)[nH]c(N4CCCCC4)c-3n2)cc1
InChIKey: KWZMNYGLEQQQDL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 318.42, ALogP 4.44, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(OCCCCC(C)C(=O)O)nc(-c3ccccc3)c2)cc1
InChIKey: OIWIQQWJAXHKCY-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 405.49, ALogP 5.69, HBA 4, HBD 1, PSA 68.65, QED 0.44
Compound (SMILES): CSCC[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VKQFOQPJMZAWSM-RLMIVUACSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity for Cholecystokinin type A receptor using [125I]BH-CCK-8 in rat pancreatic tissue
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 1013.19
Compound (SMILES): CSCC[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VKQFOQPJMZAWSM-LTLCPEALSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity for Cholecystokinin type A receptor using [125I]BH-CCK-8 in rat pancreatic tissue
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 1013.19
Compound (SMILES): CCCc1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: WOQKKVHGAHVPNQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 320.44, ALogP 4.57, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccc(Cl)cc2)c2ccccc2n1)c1nnn[nH]1
InChIKey: NTKZVVBJSIYYTJ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 421.93, ALogP 5.6, HBA 5, HBD 1, PSA 76.58, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ccccc4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: DEIXMKHNHSPTMM-QHQGJXSCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 744.89, ALogP 7.57, HBA 5, HBD 4, PSA 122.21, QED 0.1
Compound (SMILES): N=c1oc2ccc(O)cc2cc1C(N)=O
InChIKey: WGTXGYFYUFECCA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Ability to inhibit autophosphorylation of immunopurified p56Ick
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 204.19, ALogP 0.72, HBA 4, HBD 3, PSA 100.31, QED 0.64
Compound (SMILES): Cc1cccc(Nc2ncnc3ccc(N)cc23)c1
InChIKey: NFBCSWGEYDCCDW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of serum-stimulated proliferation of mouse ERBB2 transfected NIH3T3 cell line after 24 hrs
Measurement: IC50 = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 250.31, ALogP 3.26, HBA 4, HBD 2, PSA 63.83, QED 0.69
Compound (SMILES): N=C(N)c1ccc2[nH]c(C(=O)NC(CC(=O)NC(CC(=O)O)c3ccccc3)C(F)(F)F)cc2c1
InChIKey: RQNSBAFXUJFUFE-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 489.45, ALogP 2.83, HBA 4, HBD 6, PSA 161.16, QED 0.2
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccccc2)c2ccccc2n1)C(=O)O
InChIKey: XDAFKHIHHDWBLG-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 363.46, ALogP 5.56, HBA 3, HBD 1, PSA 59.42, QED 0.53
Compound (SMILES): c1ccc(C(OCCC2CCN(Cc3cc4ccccc4s3)CC2)c2ccccc2)cc1
InChIKey: OQDOOIHFFJZMKP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of [3H]WIN-35 428 binding to dopamine transporter on rat striatal membranes.
Measurement: IC50 = 172.1 nM (pChEMBL 6.760000228881836)
Descriptors: MW 441.64, ALogP 7.31, HBA 3, HBD 0, PSA 12.47, QED 0.28
Compound (SMILES): COC(=O)N1CC[C@H](C(=O)Nc2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1
InChIKey: RETDRIUBVHKDAA-VXKWHMMOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro binding affinity against porcine TACE
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 492.53, ALogP 3.27, HBA 7, HBD 3, PSA 130.09, QED 0.36
Compound (SMILES): CCCCCCCSc1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIKey: SLDHVILOEARTJZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro acyl-coenzyme A:cholesterol acyltransferase inhibition in rat liver microsomes
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 362.54, ALogP 6.87, HBA 3, HBD 0, PSA 25.78, QED 0.31
Compound (SMILES): CCCCCCSc1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIKey: OUABKTXLLXNPEI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro acyl-coenzyme A:cholesterol acyltransferase inhibition in rat liver microsomes
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 348.51, ALogP 6.48, HBA 3, HBD 0, PSA 25.78, QED 0.34
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@@H](Cc2ccccc2F)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: HKHFMXVEGAGHFJ-GKCWNTHWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 769.87, ALogP 6.74, HBA 5, HBD 5, PSA 161.9, QED 0.11
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@@H](Cc2ccccc2Cl)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: SDPWFVFEJJRZQI-GKCWNTHWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 786.33, ALogP 7.26, HBA 5, HBD 5, PSA 161.9, QED 0.11
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccc(C(F)(F)F)cc2)c2ccccc2n1)C(=O)O
InChIKey: XDLDZRQBEVLLNY-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 431.45, ALogP 6.58, HBA 3, HBD 1, PSA 59.42, QED 0.41
Compound (SMILES): CCCCCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: FQRMYEVZNLLNEU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Leishmania major.
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 342.49, ALogP 4.36, HBA 5, HBD 2, PSA 87.05, QED 0.59
Compound (SMILES): Cc1nc(Nc2ccccc2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: HDLPVGHOVBWOPQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 300.37, ALogP 4.68, HBA 3, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): Cc1nc(N)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: NPRSSMBPTKHWRU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 224.27, ALogP 2.52, HBA 3, HBD 2, PSA 67.59, QED 0.67
Compound (SMILES): Cc1nc(N2CCc3ccccc3C2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: ZPNGDILGFTUBAL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 340.43, ALogP 4.5, HBA 3, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nc-2c(N2CCC(N(C)C)CC2)[nH]1
InChIKey: HACSGCMDQJFPMV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 3.42, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): CCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: JBHNLHXAYAJKPQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Leishmania major.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 286.38, ALogP 2.8, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: DNDOXTXLYFWJRU-WVWDVZQYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 699.81, ALogP 2.05, HBA 6, HBD 8, PSA 214.38, QED 0.13
Compound (SMILES): c1ccc(-c2cc(OCCCCCc3nnn[nH]3)nc3ccccc23)cc1
InChIKey: RAEYLPWCYDFNTG-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.43, ALogP 4.21, HBA 5, HBD 1, PSA 76.58, QED 0.48
Compound (SMILES): CCCN(c1ccncn1)C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: QKFMQLOWHWCJRM-HNPKZYAISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed on CHO cell membranes
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 523.7, ALogP 4.66, HBA 6, HBD 1, PSA 72.8, QED 0.46
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(-c3cnccn3)cc2n1
InChIKey: AFBPXILBVZLAET-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 294.36, ALogP 2.71, HBA 5, HBD 1, PSA 70.59, QED 0.79
Compound (SMILES): Cc1nc(N2CCC2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: DGWLCDKAFYGMJV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 264.33, ALogP 3.14, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CN1C(=O)C(NC(=O)NCc2cccc(C(C)(C)O)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: GOBVEHSYOKQBGJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 456.55, ALogP 3.55, HBA 4, HBD 3, PSA 94.03, QED 0.55
Compound (SMILES): C[C@H](NC(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O)c1ccccc1
InChIKey: AMJHJWQKGLQESV-NVHKAFQKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 412.49, ALogP 3.89, HBA 3, HBD 2, PSA 73.8, QED 0.68
Compound (SMILES): c1ccc(C(OCCC2CCN(Cc3cccnc3)CC2)c2ccccc2)cc1
InChIKey: ACUBOAOOZIDJOY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of [3H]WIN-35 428 binding to dopamine transporter on rat striatal membranes.
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 386.54, ALogP 5.49, HBA 3, HBD 0, PSA 25.36, QED 0.51
Compound (SMILES): C[C@@H](NC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC12CC3CC(CC(C3)C1)C2)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: ZSBILCJGARFODW-HWYSNYTNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 675.78, ALogP 5.38, HBA 5, HBD 5, PSA 161.9, QED 0.2
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(S(=O)(=O)c4cn(C)cn4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: BPBXDIWULCWTST-ZEQRLZLVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro binding affinity against porcine TACE
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 578.65, ALogP 2.63, HBA 9, HBD 3, PSA 155.75, QED 0.21
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)N(Cc1cccc(F)c1)CN2c1ccccc1)c1ccc(F)cc1
InChIKey: DXZKTRNEOISOCA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 503.59, ALogP 5.27, HBA 4, HBD 0, PSA 43.86, QED 0.39
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: KBNKMZOCQXORFK-BWKNWUBXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 491.61, ALogP 3.94, HBA 4, HBD 3, PSA 108.13, QED 0.29
Compound (SMILES): CN(CCO)CCCN1C(=O)CSC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: YXMFOQPUDZYAEQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: In vitro inhibition of K+ induced contractions of the isolated rat aorta.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 422.64, ALogP 3.88, HBA 5, HBD 2, PSA 64.01, QED 0.7
Compound (SMILES): CCCCCCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: MQDXWJHNAPIJKB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Leishmania major.
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 356.51, ALogP 4.75, HBA 5, HBD 2, PSA 87.05, QED 0.54
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccc(Cl)cc2)c2ccccc2n1)C(=O)O
InChIKey: RULNTDJSPGXBRQ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 397.9, ALogP 6.22, HBA 3, HBD 1, PSA 59.42, QED 0.46
Compound (SMILES): CCCN(c1nccc(OC)n1)C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: MHNYDKBJIRMLCL-HNPKZYAISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed on CHO cell membranes
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 553.72, ALogP 4.66, HBA 7, HBD 1, PSA 82.03, QED 0.41