lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)(c2cc[nH]n2)n2ccnc2)cc1
InChIKey: RDGFVGYRNVCDKK-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 = 60.95 nM (pChEMBL 7.210000038146973)
Descriptors: MW 369.25, ALogP 4.75, HBA 3, HBD 1, PSA 46.5, QED 0.56
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)(c2c[nH]cn2)n2ccnc2)cc1
InChIKey: VNZOJVOEPFPLRY-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 369.25, ALogP 4.75, HBA 3, HBD 1, PSA 46.5, QED 0.56
Compound (SMILES): O=C(CSc1nc2ccccc2s1)c1sc2sc3ccccc3[n+]2c1O
InChIKey: INBZJBYYDIOHLH-UHFFFAOYSA-O
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.57, ALogP 4.99, HBA 7, HBD 1, PSA 54.29, QED 0.26
Compound (SMILES): CC(CCCCOc1cc(-c2ccc(N)cc2)cc(-c2ccccc2)n1)C(=O)O
InChIKey: YPQOOYZVTZBYNN-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.48, ALogP 5.27, HBA 4, HBD 2, PSA 85.44, QED 0.38
Compound (SMILES): Nc1ccc(-c2cc(OCCCCCC(=O)O)nc(-c3ccccc3)c2)cc1
InChIKey: WZWXQYMNPGQPHX-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 376.46, ALogP 5.02, HBA 4, HBD 2, PSA 85.44, QED 0.4
Compound (SMILES): C/N=N/Nc1ccc2ncnc(N(C)c3ccccc3)c2c1
InChIKey: JROZUEGHQKCIHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor tyrosine kinase isolated from A431 (human carcinoma).
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.35, ALogP 3.81, HBA 5, HBD 1, PSA 65.77, QED 0.59
Compound (SMILES): Brc1cccc(Nc2ncnc3ccc(N/N=N/CCN4CCOCC4)cc23)c1
InChIKey: CGULORJBJPSDAN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor tyrosine kinase isolated from A431 (human carcinoma).
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 456.35, ALogP 4.25, HBA 7, HBD 2, PSA 87.03, QED 0.41
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)N3CCCC(C(=O)NC(CC(=O)O)c4ccccc4)C3)cc2c1
InChIKey: ARJGAKPTQGJLGF-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 462.51, ALogP 2.9, HBA 5, HBD 4, PSA 149.72, QED 0.31
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nc-2c(N2C(C)CCCC2C)[nH]1
InChIKey: OXSUIBWQODZXLJ-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 320.44, ALogP 4.65, HBA 3, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): CCCN(c1ncccn1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: FEKRAPQYYVJDCN-RFYMFKDESA-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 537.72, ALogP 5.05, HBA 6, HBD 1, PSA 72.8, QED 0.45
Compound (SMILES): NS(=O)(=O)Oc1ccc2c(c1)C(=O)CC(c1ccccc1)O2
InChIKey: WMNMPRUFWXVLJL-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human steroid sulfatase (STS)
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 319.34, ALogP 1.98, HBA 5, HBD 1, PSA 95.69, QED 0.93
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(-c3ccccc3C(F)(F)F)cc2n1
InChIKey: TXQLVZVZJUIOFC-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.38, ALogP 4.94, HBA 3, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): CCCN(c1cccnc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: CJOPYFQSLHCHSZ-LXLYTFERSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 518.75, ALogP 5.51, HBA 5, HBD 1, PSA 59.91, QED 0.45
Compound (SMILES): CCN(CC)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(OC)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: UIANHUVQDDTIHO-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 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 513.6, ALogP 3.9, HBA 5, HBD 2, PSA 103.34, QED 0.48
Compound (SMILES): O=C(NO)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: PYZZBYJLLRVFDM-OALUTQOASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 368.43, ALogP 3.52, HBA 4, HBD 3, PSA 87.66, QED 0.54
Compound (SMILES): O=C(NO)[C@H]1CCC[C@@H]1C(=O)Nc1ccc(Cc2ccncc2)cc1
InChIKey: VLXGWLLECQNRLI-IRXDYDNUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 339.4, ALogP 2.53, HBA 4, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1ccccc1F)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: QIIKEDUNGZNOBB-NDEPHWFRSA-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 584.76, ALogP 4.41, HBA 6, HBD 3, PSA 115.97, QED 0.17
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1ccccc1[N+](=O)[O-])c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: FPWMFFCUHJOZBC-NDEPHWFRSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 611.77, ALogP 4.18, HBA 8, HBD 3, PSA 159.11, QED 0.09
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(-c3ccc(F)cc3)cc2n1
InChIKey: FAHJSKYQOKDVRZ-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 310.38, ALogP 4.06, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CC(C)(CCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)O
InChIKey: LLOIWCULINVBNX-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 403.52, ALogP 6.47, HBA 3, HBD 1, PSA 59.42, QED 0.39
Compound (SMILES): c1ccc(CN2CCC(CCOC(c3ccccc3)c3cccs3)CC2)cc1
InChIKey: PFQCSXWLNVKIAS-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 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 391.58, ALogP 6.16, HBA 3, HBD 0, PSA 12.47, QED 0.46
Compound (SMILES): COc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc(OC)c1
InChIKey: XBKMGYLXZQJCAF-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 444.49, ALogP 3.67, HBA 5, HBD 2, PSA 92.26, QED 0.63
Compound (SMILES): COc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: FUXRBRXTWPQSKS-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 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 415.58, ALogP 6.1, HBA 3, HBD 0, PSA 21.7, QED 0.42
Compound (SMILES): Clc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1Cl
InChIKey: XFJVVTCIRLBYRY-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 = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 454.44, ALogP 7.4, HBA 2, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): CCN(CC)C[C@H](O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: CBRMDCUVIUQYMX-DCCUJTHKSA-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 534.06, ALogP 4.37, HBA 5, HBD 3, PSA 97.27, QED 0.38
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccc(N)cc2)cc(-c2ccccc2)n1)C(=O)O
InChIKey: XGOACMYASLFVJL-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 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 404.51, ALogP 5.66, HBA 4, HBD 2, PSA 85.44, QED 0.36
Compound (SMILES): CCCCCCCCC(C)(C)c1cc(=O)c2cc(OS(N)(=O)=O)ccc2o1
InChIKey: QAODZTQRCAJRMJ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human steroid sulfatase (STS)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 395.52, ALogP 4.4, HBA 5, HBD 1, PSA 99.6, QED 0.6
Compound (SMILES): NS(=O)(=O)Oc1ccc2c(c1)C(O)CC(C13CC4CC(CC(C4)C1)C3)O2
InChIKey: BSAFHRHNJBXDTM-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human steroid sulfatase (STS)
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 379.48, ALogP 2.67, HBA 5, HBD 2, PSA 98.85, QED 0.84
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)N3CCC[C@@H]3C(=O)NC(CC(=O)O)c3ccccc3)cc2c1
InChIKey: XYCWCOIUUFRLCR-QRWMCTBCSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.48, ALogP 2.65, HBA 5, HBD 4, PSA 149.72, QED 0.32
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(-c3cccc(C(F)(F)F)c3)cc2n1
InChIKey: AJRREJQBCRRFPZ-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 < 0.1 nM (pChEMBL 10)
Descriptors: MW 360.38, ALogP 4.94, HBA 3, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nc-2c(N2CCCCC2C)[nH]1
InChIKey: XSCRHYVGTZZTGN-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 306.41, ALogP 4.26, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CCCN(c1ncccn1)C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: ATYIPORMNOLRNY-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 523.7, ALogP 4.66, HBA 6, HBD 1, PSA 72.8, QED 0.46
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC2CCCCC2)cc(C(=O)O)c1
InChIKey: URHMUXWEQPHCTI-IOZXTOPCSA-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 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 699.8, ALogP 5.97, HBA 5, HBD 5, PSA 161.9, QED 0.13
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2cn(C=O)c3ccccc23)NC1=O
InChIKey: VPNPHPSUEOSIBN-YYMDCFOUSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 638.72, ALogP 0.34, HBA 8, HBD 5, PSA 196.01, QED 0.26
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC1=O
InChIKey: OEIDQNLFOKIEFS-UBFHYIQLSA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 710.83, ALogP 2.09, HBA 9, HBD 5, PSA 205.24, QED 0.28
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC1=O
InChIKey: VQUSCFQMVXTWKF-QJJBCJIQSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 624.74, ALogP 1.37, HBA 6, HBD 6, PSA 189.8, QED 0.24
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: LNSMKXDNTSZAAW-RYIFMDQWSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 641.77, ALogP 0.45, HBA 7, HBD 8, PSA 224.61, QED 0.16
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: SVNZMJDUENFLAV-XRKIENNPSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 627.74, ALogP 0.06, HBA 7, HBD 8, PSA 224.61, QED 0.18
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS(=O)(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HLSVNXDLVXYMQH-WGNYYXNJSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 664.74, ALogP -0.79, HBA 8, HBD 8, PSA 252.96, QED 0.16
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1cccc(N)c1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: BJSAKQUILVNYIK-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 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 581.78, ALogP 3.85, HBA 7, HBD 4, PSA 141.99, QED 0.15
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1cccc(F)c1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: BHIWBIFSAJDGCM-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 584.76, ALogP 4.41, HBA 6, HBD 3, PSA 115.97, QED 0.17
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1ccc(F)cc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: MEMWZEJKDLLITJ-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 584.76, ALogP 4.41, HBA 6, HBD 3, PSA 115.97, QED 0.17
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CN(C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: XXYKPFAJBJFQQP-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 448.52, ALogP 3.13, HBA 6, HBD 3, PSA 103.79, QED 0.4
Compound (SMILES): CCN(CC)C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2Cl)N=C(c2ccccc2)c2ccccc21
InChIKey: QEBHWAQMBBGXPY-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 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 518.02, ALogP 4.54, HBA 4, HBD 2, PSA 94.11, QED 0.48
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1cccc([N+](=O)[O-])c1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: HNWZJOSYFBXZFH-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 611.76, ALogP 4.18, HBA 8, HBD 3, PSA 159.11, QED 0.09
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: KDHQYDMSHOTGOD-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 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 611.76, ALogP 4.18, HBA 8, HBD 3, PSA 159.11, QED 0.09
Compound (SMILES): O=C(O)CCCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)n1
InChIKey: WCOUEWUMTULIBL-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 = 1 nM (pChEMBL 9)
Descriptors: MW 405.45, ALogP 5.17, HBA 5, HBD 1, PSA 77.88, QED 0.5
Compound (SMILES): COc1cccc(-c2cc(OCCCCC(C)C(=O)O)nc(-c3ccccc3)c2)c1
InChIKey: CLCYPUVDBPCOQP-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 405.49, ALogP 5.69, HBA 4, HBD 1, PSA 68.65, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)O)C2=O)c1
InChIKey: WMUAZVBWFKBBJD-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 442.48, ALogP 3.41, HBA 4, HBD 3, PSA 111.1, QED 0.56
Compound (SMILES): CCCCCCCCO[C@H]1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)[C@]1(C)Br
InChIKey: CWSNJUKGLKPUHQ-WHPIDJJKSA-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 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 476.37, ALogP 3.18, HBA 6, HBD 2, PSA 136.86, QED 0.16
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1N=C(c2ccccc2)c2ccccc2N(C[C@@H](O)CN2CCCC2)C1=O
InChIKey: MTFAIDSQJNWDLJ-DCCUJTHKSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 532.04, ALogP 4.13, HBA 5, HBD 3, PSA 97.27, QED 0.43
Compound (SMILES): CS(=O)(=O)CC[C@H](NC(=O)c1ccc(CNc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: HBGPOSRFPZSZCT-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 467.55, ALogP 2.98, HBA 6, HBD 3, PSA 125.46, QED 0.42
Compound (SMILES): CSCC[C@@H](C(=O)O)N(C)C(=O)c1ccc(CNc2cccnc2)cc1-c1ccccc1
InChIKey: ILZGCCGDBRWMQI-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 449.58, ALogP 4.64, HBA 5, HBD 2, PSA 82.53, QED 0.47
Compound (SMILES): CCCCCCCCCc1cc(=O)c2cc(OS(N)(=O)=O)ccc2o1
InChIKey: ATSLCAISNROVSQ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human sulfatase using 4-methylumbelliferyl sulfate as substrate after 60 mins
Measurement: IC50 = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 367.47, ALogP 3.67, HBA 5, HBD 1, PSA 99.6, QED 0.65
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccccc2F)c2ccccc2n1)C(=O)O
InChIKey: PBEVCBFJYRRJJH-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.45, ALogP 5.7, HBA 3, HBD 1, PSA 59.42, QED 0.51
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(-c3ccccc3F)cc2n1
InChIKey: RFGOMPCKHRJGLG-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 310.38, ALogP 4.06, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)N3CC[N+](C)(C)CC3)C2=O)c1.[I-]
InChIKey: YVJJONKXKUYZME-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 539.66, ALogP 3.25, HBA 4, HBD 2, PSA 94.11, QED 0.49
Compound (SMILES): CCC1CCCCN1c1[nH]c(C)nc2cc(-c3ccccc3)nc1-2
InChIKey: XVPHXXUIVDUAMH-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 320.44, ALogP 4.65, HBA 3, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): NS(=O)(=O)Oc1ccc2oc(CCc3ccccc3)cc(=O)c2c1
InChIKey: FXTJMNQBLTUWIZ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human steroid sulfatase (STS)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 345.38, ALogP 2.16, HBA 5, HBD 1, PSA 99.6, QED 0.76
Compound (SMILES): CN[C@@H](Cc1ccccc1)C(=O)NCCCC[C@@H](C(=O)O)N(CC(C)C)S(=O)(=O)c1ccc(C)cc1
InChIKey: CNJNMHALPQEGGD-DQEYMECFSA-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  2.1 nM (pChEMBL 8.678000450134277)
Descriptors: MW 517.69, ALogP 3.21, HBA 5, HBD 3, PSA 115.81, QED 0.31
Compound (SMILES): CC(CC(=O)NC(CC(=O)O)c1ccccc1)NC(=O)c1cc2cc(C(=N)N)ccc2[nH]1
InChIKey: FUHXURXGBRRSPW-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.48, ALogP 2.29, HBA 4, HBD 6, PSA 161.16, QED 0.22
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccccc2)c2ccccc2n1)c1nnn[nH]1
InChIKey: LDKPOOHKMCUVSR-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 387.49, ALogP 4.94, HBA 5, HBD 1, PSA 76.58, QED 0.43
Compound (SMILES): CC(C)O[C@H]1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)[C@]1(C)Br
InChIKey: UMBMZMNWHOIUIQ-KKKZHMRBSA-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 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 406.24, ALogP 1.23, HBA 6, HBD 2, PSA 136.86, QED 0.31
Compound (SMILES): CCOC(=O)CCN1C(=O)C(NC(=O)Nc2cccc(OC)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: WUFKOEJNDDCQJA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 500.56, ALogP 3.98, HBA 6, HBD 2, PSA 109.33, QED 0.45
Compound (SMILES): O=C1C2=C(CCCC2)C(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: IKURJQCDILRAJI-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 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 397.48, ALogP 1.82, HBA 6, HBD 0, PSA 62.32, QED 0.72
Compound (SMILES): COCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: OZYYAELFXWKIHS-QFIPXVFZSA-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 420.47, ALogP 3.55, HBA 5, HBD 2, PSA 97.75, QED 0.52
Compound (SMILES): O=CNCCCCCCN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: KTVVZLGUFWSVBE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1 from rat striatal membranes using [3H]-SCH- 23390 as radioligand.
Measurement: Ki = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 400.95, ALogP 4.34, HBA 3, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): NCCCCCCN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: AXHDPJPTYSIEGZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1 from rat striatal membranes using [3H]-SCH- 23390 as radioligand.
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 372.94, ALogP 4.55, HBA 3, HBD 2, PSA 49.49, QED 0.7
Compound (SMILES): CCN(c1ncccn1)C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: LUPZAUDHSLGRIO-HUROMRQRSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 509.67, ALogP 4.27, HBA 6, HBD 1, PSA 72.8, QED 0.51
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(-c3ccc(C(F)(F)F)cc3)cc2n1
InChIKey: CUHHMTGYTGWQPC-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 360.38, ALogP 4.94, HBA 3, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): COc1ccc(CN(CC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)c2ccccc2)cc1OC
InChIKey: WKVNGPLMYBRORB-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 626.82, ALogP 4.29, HBA 8, HBD 3, PSA 134.43, QED 0.14
Compound (SMILES): NS(=O)(=O)Oc1ccc2oc(/C=C/c3ccccc3)cc(=O)c2c1
InChIKey: JOONKKJRSAWALD-VOTSOKGWSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human steroid sulfatase (STS)
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 343.36, ALogP 2.55, HBA 5, HBD 1, PSA 99.6, QED 0.78
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCc2ccc3ccccc3c2)cc(C(=O)O)c1
InChIKey: FEWIIHAXTSMYHS-PLKKMKAISA-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 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 743.82, ALogP 6.74, HBA 5, HBD 5, PSA 161.9, QED 0.1
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCCc2c[nH]c3ccccc23)cc(C(=O)O)c1
InChIKey: RBJBIXWGJSLCGA-QMDUHEQWSA-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 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 746.82, ALogP 6.11, HBA 5, HBD 6, PSA 177.69, QED 0.09
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC2CCCCCC2)cc(C(=O)O)c1
InChIKey: QEMXANBBCKMRJT-ZIVREWAQSA-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 = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 713.83, ALogP 6.36, HBA 5, HBD 5, PSA 161.9, QED 0.11
Compound (SMILES): CCCN(c1nccc(C(F)(F)F)n1)C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: DGKVXHKWDZKIDE-HUROMRQRSA-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 591.69, ALogP 5.67, HBA 6, HBD 1, PSA 72.8, QED 0.34
Compound (SMILES): CCCCCCCOc1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIKey: FJKZMKNTZNZIGI-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 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 346.47, ALogP 6.16, HBA 3, HBD 0, PSA 35.01, QED 0.44
Compound (SMILES): COc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)N3CCCC3)C2=O)c1
InChIKey: UOARATSGTNKNBO-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 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 511.58, ALogP 3.65, HBA 5, HBD 2, PSA 103.34, QED 0.53
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)c4ccco4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: FGMZHMTZHZNKCA-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 = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 528.57, ALogP 3.94, HBA 7, HBD 3, PSA 134, QED 0.24
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)N(Cc1ccc(I)cc1)CN2c1ccccc1)c1ccc(F)cc1
InChIKey: BKFRBKWZTZFMJW-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 = 0.213 nM (pChEMBL 9.670000076293945)
Descriptors: MW 611.5, ALogP 5.73, HBA 4, HBD 0, PSA 43.86, QED 0.24
Compound (SMILES): COc1ccc(CN(CC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1OC
InChIKey: QTIDFKQAHPGAQB-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 625.83, ALogP 5.01, HBA 7, HBD 2, PSA 108.41, QED 0.19
Compound (SMILES): COc1cccc(CN(CC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)c1OC
InChIKey: QYFVKQGRXSWYHA-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 625.83, ALogP 5.01, HBA 7, HBD 2, PSA 108.41, QED 0.19
Compound (SMILES): COc1ccc(CN(CC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIKey: XKOSXWLKHJUDDB-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 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 595.81, ALogP 5, HBA 6, HBD 2, PSA 99.18, QED 0.21
Compound (SMILES): COc1ccc(-c2cc(COc3cccnc3)ccc2C(=O)N[C@@H](CCSC)C(=O)O)cc1
InChIKey: KNNAGOQTQYHCEW-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 466.56, ALogP 4.27, HBA 6, HBD 2, PSA 97.75, QED 0.44
Compound (SMILES): COc1cccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](C)N)c1
InChIKey: ITAGUEQBTLVHLX-LEOXJPRUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 468.6, ALogP 2.63, HBA 5, HBD 4, PSA 122.55, QED 0.38
Compound (SMILES): COc1ccccc1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](C)N
InChIKey: OARVSZIEJWIMBW-COPCDDAFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.6, ALogP 2.63, HBA 5, HBD 4, PSA 122.55, QED 0.38
Compound (SMILES): C[C@@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)NC(CCCCCCCCCN)C(=O)Nc1ccccc1
InChIKey: SQLYTESBAWLCTR-IDERCBEYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 523.72, ALogP 3.65, HBA 5, HBD 5, PSA 139.34, QED 0.19
Compound (SMILES): CC1=CC(=O)N(CCN2CCN(c3cccc4c3OCCO4)CC2)C1=O
InChIKey: SRXKQPHJRBDQDO-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 357.41, ALogP 0.89, HBA 6, HBD 0, PSA 62.32, QED 0.75
Compound (SMILES): COc1cc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)cc(OC)c1OC
InChIKey: YALIVVKJRYVKNB-GGHPKCFRSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 502.6, ALogP 4.35, HBA 8, HBD 0, PSA 88.28, QED 0.2
Compound (SMILES): CCOC(=O)CCN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: RPKQBKQWBFVFJM-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 504.97, ALogP 4.63, HBA 5, HBD 2, PSA 100.1, QED 0.46
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cncs1
InChIKey: PGSFCLGZKJSIPP-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 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 336.24, ALogP 4.73, HBA 3, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1c[nH]nn1
InChIKey: UMURIEUANIYPIY-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 5.699999809265137)
Descriptors: MW 320.18, ALogP 3.4, HBA 3, HBD 2, PSA 61.8, QED 0.78
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1nc[nH]n1
InChIKey: KZTRFKDCPVOLOU-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 320.18, ALogP 3.4, HBA 3, HBD 2, PSA 61.8, QED 0.78
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(-c3cccc(F)c3)cc2n1
InChIKey: ACQGVBPBJCIRKA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 310.38, ALogP 4.06, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CCCCS(=O)(=O)NC(CNC(=O)CCNC(=O)c1cc2ccc(C(=N)N)cc2[nH]1)C(=O)O
InChIKey: CKEMGCGJARYQFQ-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 480.55, ALogP -0.14, HBA 6, HBD 7, PSA 207.33, QED 0.15
Compound (SMILES): CCCc1cc(=O)c2cc(OS(N)(=O)=O)ccc2o1
InChIKey: FMQZZOIPCSCGMG-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human steroid sulfatase (STS)
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 283.31, ALogP 1.33, HBA 5, HBD 1, PSA 99.6, QED 0.91
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)C4CC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: TZGDIJWAFCVLEH-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 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 502.57, ALogP 3.44, HBA 6, HBD 3, PSA 120.86, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)OC4CC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: DQLBBYKDXWLUIC-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 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 518.57, ALogP 3.8, HBA 7, HBD 3, PSA 130.09, QED 0.32
Compound (SMILES): N#CCCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: BVTSGHBSZIPCSF-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 342.44, ALogP 5.88, HBA 3, HBD 0, PSA 45.91, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)ON3CCC[C@@H]3C(=O)O)C2=O)c1
InChIKey: TWLNMNALSFJXJW-DXDQHDRFSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 555.59, ALogP 3.33, HBA 7, HBD 3, PSA 140.64, QED 0.41
Compound (SMILES): CC(C)CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: ZQBJFINZRZWLFI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine receptor D2
Measurement: Ki = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 451.59, ALogP 4.59, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): CCCCCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: DGNKTCJDFITHNL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine receptor D2
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 465.61, ALogP 5.12, HBA 4, HBD 0, PSA 43.86, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1
InChIKey: HWTHDEITPOXGRT-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 398.47, ALogP 3.96, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc3ncccc3c2)N=C(c2ccccc2)c2ccccc21
InChIKey: HTXFPYKAMXDISC-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 435.49, ALogP 4.2, HBA 4, HBD 2, PSA 86.69, QED 0.51
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)N(Cc1ccccc1F)CN2c1ccccc1)c1ccc(F)cc1
InChIKey: HTULAWDUXVEOJC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine receptor D2
Measurement: Ki = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 503.59, ALogP 5.27, HBA 4, HBD 0, PSA 43.86, QED 0.39
Compound (SMILES): CCN(CC)C(=O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: FYVXPNOIPIRXEH-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 518.02, ALogP 4.54, HBA 4, HBD 2, PSA 94.11, QED 0.48
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: BQXGDXMVEHGGNW-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 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 428.45, ALogP 3.35, HBA 4, HBD 3, PSA 111.1, QED 0.59
Compound (SMILES): O=C1C=CC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: PKZAIMKMEDJNPX-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 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 343.38, ALogP 0.5, HBA 6, HBD 0, PSA 62.32, QED 0.74
Compound (SMILES): O=C1C2CCCCC2C(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: KYUQOOOKJGCRNV-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 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 399.49, ALogP 1.75, HBA 6, HBD 0, PSA 62.32, QED 0.72
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1cccnc1)c1cccc(C(F)(F)F)c1
InChIKey: VAFIUNNEDCNHDT-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 = 650.13 nM (pChEMBL 6.190000057220459)
Descriptors: MW 363.77, ALogP 5.04, HBA 2, HBD 1, PSA 33.12, QED 0.71
Compound (SMILES): COc1cccc(CN(CC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)c2ccccc2)c1OC
InChIKey: BTVVAWAWQSVPJK-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 626.82, ALogP 4.29, HBA 8, HBD 3, PSA 134.43, QED 0.14
Compound (SMILES): COc1ccc(CN(CC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)c2ccccc2)cc1
InChIKey: PWTBXIFCEAJMHS-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 596.79, ALogP 4.28, HBA 7, HBD 3, PSA 125.2, QED 0.16
Compound (SMILES): O=C(Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: NQCBJVHBEATSBK-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 508.85, ALogP 5.66, HBA 3, HBD 0, PSA 46.09, QED 0.45
Compound (SMILES): CCCC(=O)N1CC[C@H](C(=O)Nc2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1
InChIKey: LDBLVRGRVILSTH-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 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 504.59, ALogP 3.83, HBA 6, HBD 3, PSA 120.86, QED 0.32