lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3n[nH]c(-c4ccccc4)c3O)nc2c1
InChIKey: CKSIVONWCYACAP-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of activated factor IX (unknown origin) using CH3SO2-D-CHG-Gly-Arg-pNA:AcOH as substrate by fluorescence based assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 318.34, ALogP 2.61, HBA 4, HBD 5, PSA 127.46, QED 0.29
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCN)n4)c3n2)cc(OC)c1OC
InChIKey: JYWIBQWNQFPUGO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 463.5, ALogP 2.27, HBA 10, HBD 3, PSA 138.44, QED 0.34
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2nccc(C)c2NC(=O)CC#N)c(F)c1
InChIKey: ZFMKJIDYNXDFPC-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 450.45, ALogP 4.59, HBA 6, HBD 2, PSA 104.11, QED 0.51
Compound (SMILES): COc1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: TWIPPDALRSWINY-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of human recombinant CYP2J2 expressed in baculovirus-infected Sf9 insect cells
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 443.59, ALogP 5.31, HBA 4, HBD 1, PSA 49.77, QED 0.46
Compound (SMILES): O=C(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1
InChIKey: TWYCNBQSLNYJIC-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of human recombinant CYP2J2 expressed in baculovirus-infected Sf9 insect cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 492.46, ALogP 6.06, HBA 3, HBD 1, PSA 40.54, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)NC(C)(C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C)cc1
InChIKey: WWUZDEKLHVYMGJ-QCNCBESBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 614.83, ALogP 2.18, HBA 7, HBD 4, PSA 167.61, QED 0.25
Compound (SMILES): CC(C)(C)CN(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: NCBUFRZNBFLCMW-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 328.42, ALogP 4.31, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccccn2)c(F)c1
InChIKey: QFANIHXSNQVFLE-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 354.36, ALogP 4.43, HBA 4, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4ccccc4N)c3n2)cc(OC)c1OC
InChIKey: KTLSJLHLGUUGKC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP 3.77, HBA 8, HBD 2, PSA 96.45, QED 0.48
Compound (SMILES): CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIKey: LRSBIKVQDTUNIU-DSNMTOQLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 581.73, ALogP 3, HBA 8, HBD 3, PSA 156.97, QED 0.28
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4ccccc4[N+](=O)[O-])c3n2)cc(OC)c1OC
InChIKey: FJSSKPLQDDWVJN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 421.41, ALogP 4.1, HBA 9, HBD 1, PSA 113.57, QED 0.35
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4ccccc4CO)c3n2)cc(OC)c1OC
InChIKey: AERDKMXMONKWTK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 406.44, ALogP 3.68, HBA 8, HBD 2, PSA 90.66, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NS(C)(=O)=O)C(=O)c1nnc(-c2ccccc2)o1
InChIKey: DVSKSRVEVUALEI-IHPCNDPISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 592.72, ALogP 1.43, HBA 9, HBD 4, PSA 189.46, QED 0.24
Compound (SMILES): COc1ccc([C@@H](C(=O)N2CCCCC2)[C@H](CO)C(=O)NO)cc1
InChIKey: ZFXFRRPQPVEFAM-LSDHHAIUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to recombinant MMP1
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 336.39, ALogP 0.91, HBA 5, HBD 3, PSA 99.1, QED 0.53
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4ccccc4NC(C)=O)c3n2)cc(OC)c1OC
InChIKey: QCGGZHIQTVWMHV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.47, ALogP 4.15, HBA 8, HBD 2, PSA 99.53, QED 0.45
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(C)CC3)cn2)c(F)c1
InChIKey: NXUNXYMZIFUQTD-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 480.52, ALogP 3.81, HBA 6, HBD 1, PSA 74.77, QED 0.54
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(C(F)(F)F)c4)c3n2)cc(OC)c1OC
InChIKey: SUVIYZNQXJLYBE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 444.41, ALogP 5.21, HBA 7, HBD 1, PSA 70.43, QED 0.44
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(C#N)c4)c3n2)cc(OC)c1OC
InChIKey: URCUHTGBZHTITR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 401.43, ALogP 4.06, HBA 8, HBD 1, PSA 94.22, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C)cc1
InChIKey: RSODQDWVGCCUGL-HSNUOWKJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 601.79, ALogP 2.36, HBA 8, HBD 3, PSA 164.81, QED 0.27
Compound (SMILES): CCn1nc(Cc2ccc(SC)cc2)c2ccccc2c1=O
InChIKey: RHEAPXBBSKSHMK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.42, ALogP 3.73, HBA 4, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): CCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: BNLLDXIWYJQEGL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 298.77, ALogP 3.66, HBA 3, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): FC(F)(F)CCN(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: FVLVLFVHHIGOFZ-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 354.34, ALogP 4.21, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): COCCCN(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: BDXVEVIJMYWTJE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 330.39, ALogP 3.3, HBA 3, HBD 1, PSA 24.5, QED 0.78
Compound (SMILES): COc1cc(Nc2ncc3cc(C(=O)O)n(-c4ccccn4)c3n2)cc(OC)c1OC
InChIKey: DBWAKKKAIPGOJV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.41, ALogP 3.28, HBA 9, HBD 2, PSA 120.62, QED 0.46
Compound (SMILES): CCCCn1nc(Cc2ccc(OC)c(OC)c2)c2ccccc2c1=O
InChIKey: KUBQYKBROJDDDI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 352.43, ALogP 3.8, HBA 5, HBD 0, PSA 53.35, QED 0.65
Compound (SMILES): CCCCn1nc(Cc2ccc(SC)cc2)c2ccccc2c1=O
InChIKey: QCZMQTAEOZZPJG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.48, ALogP 4.51, HBA 4, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)NC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: LNRJXKOZMRTLHF-WOLIOPHDSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 679.88, ALogP 2.71, HBA 8, HBD 5, PSA 188.87, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: YIFPZVMURBGBNU-NHVLHDLVSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 693.91, ALogP 3.1, HBA 8, HBD 5, PSA 188.87, QED 0.16
Compound (SMILES): FC(F)(F)c1ccccc1CN(Cc1csc(Nc2cccc3ccccc23)n1)CC1CCCCC1
InChIKey: FGUZANXDGBGCBM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 509.64, ALogP 8.64, HBA 4, HBD 1, PSA 28.16, QED 0.26
Compound (SMILES): CC(C)(C)c1csc(Nc2ccccc2)n1
InChIKey: OZPRKERRJSPXIW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 232.35, ALogP 4.18, HBA 3, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): Cc1ccccc1Nc1nc(C(C)(C)C)cs1
InChIKey: LGKMKCIPKKOAPX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 246.38, ALogP 4.49, HBA 3, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): COc1nc2ccccc2nc1C(=O)Nc1cc(CN2CCN(C)CC2)c(O)c(N2CCN(C)CC2)c1
InChIKey: ZEWUDSSWZMROHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum
Measurement: Kd = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 505.62, ALogP 2.1, HBA 9, HBD 2, PSA 97.3, QED 0.49
Compound (SMILES): CCCCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: SYNDWPNJGQHHOC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.83, ALogP 4.44, HBA 3, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C(C)C)C1
InChIKey: VUWJAUDVPQZJHG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 486.98, ALogP 3.55, HBA 7, HBD 2, PSA 96.61, QED 0.5
Compound (SMILES): Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)c(C)c1
InChIKey: XDKDRKQXCXAISG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 412.48, ALogP 3.53, HBA 8, HBD 1, PSA 115.84, QED 0.37
Compound (SMILES): Cc1cccc(Nc2nc(C(C)(C)C)cs2)c1
InChIKey: JCIZSRYCZWHMQK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 246.38, ALogP 4.49, HBA 3, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): CC(C)CN(Cc1csc(Nc2cccc3ccccc23)n1)CC(C)C
InChIKey: LRVKZYHKIZIVFI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 367.56, ALogP 6.15, HBA 4, HBD 1, PSA 28.16, QED 0.52
Compound (SMILES): CCN1CCN(Cc2cc(NC(=O)c3nc4ccccc4nc3OC)cc(N3CCN(CC)CC3)c2O)CC1
InChIKey: WPIFDMASBFESEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum
Measurement: Kd = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 533.68, ALogP 2.88, HBA 9, HBD 2, PSA 97.3, QED 0.42
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: ZRDFCCAUTIAPJQ-UXHICEINSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by chromogenic assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 457.58, ALogP 1.59, HBA 5, HBD 5, PSA 148.61, QED 0.27
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: KVGJPCGVLIPRKV-UXHICEINSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 455.56, ALogP 1.37, HBA 5, HBD 5, PSA 148.61, QED 0.2
Compound (SMILES): Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1
InChIKey: XSLXWOXOADEZOG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 = 1252 nM (pChEMBL 5.900000095367432)
Descriptors: MW 432.53, ALogP 1.97, HBA 8, HBD 2, PSA 132.86, QED 0.57
Compound (SMILES): Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2C)c(C)c1
InChIKey: NZCOTRJLQYBXMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 446.56, ALogP 2.27, HBA 8, HBD 2, PSA 132.86, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)N1CCC[C@@H]1C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
InChIKey: NGQZLCRNBTVFHK-VJTSUQJLSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 565.62, ALogP 2.57, HBA 8, HBD 1, PSA 131.32, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N1[C@@H](C(=O)OCc2ccccc2)[C@@H]1C(=O)OCc1ccccc1
InChIKey: XFYWHOCFLQPKMK-YVHASNINSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 621.73, ALogP 3.98, HBA 8, HBD 1, PSA 131.32, QED 0.23
Compound (SMILES): Cc1cccc(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c1C
InChIKey: YBACPZXGPYGOSY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 384.42, ALogP 2.92, HBA 8, HBD 1, PSA 115.84, QED 0.39
Compound (SMILES): Cc1c(Cl)cccc1-n1nnnc1SCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: UROBAWJBVGELBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.84, ALogP 3.26, HBA 8, HBD 1, PSA 115.84, QED 0.38
Compound (SMILES): CNC(=O)Cc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1
InChIKey: PTTFRUZTSYMLAA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 447.5, ALogP 3.48, HBA 8, HBD 2, PSA 99.53, QED 0.43
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
InChIKey: DZPRMBZNOPJQKQ-HPEBZSCQSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 629.71, ALogP 3.69, HBA 8, HBD 2, PSA 140.11, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)N1CCC[C@@H](C(=O)N2[C@H](C(=O)OCc3ccccc3)[C@H]2C(=O)OCc2ccccc2)C1
InChIKey: DHIFJPCUHSTMHR-AFESJLNVSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 579.65, ALogP 2.82, HBA 8, HBD 1, PSA 131.32, QED 0.27
Compound (SMILES): CNC(=O)[C@@H]1CCCCN1C(=O)[C@H](c1ccc(OC)cc1)[C@H](CO)C(=O)NO
InChIKey: COUUBDFXGTZTPW-HRCADAONSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to recombinant MMP1
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 393.44, ALogP 0.02, HBA 6, HBD 4, PSA 128.2, QED 0.38
Compound (SMILES): CC[C@H](C(=O)NO)[C@H](C(=O)N1CCCC[C@H]1C(=O)NC)c1ccc(OC)cc1
InChIKey: ZQORGANDVNQVJF-YESZJQIVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to recombinant MMP1
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 391.47, ALogP 1.44, HBA 5, HBD 3, PSA 107.97, QED 0.48
Compound (SMILES): COC(=O)c1c(Cl)cccc1-c1ccc(CNc2cc(CN3CCCCC3)ccn2)c(F)c1
InChIKey: FQRSFCOCYJWHNX-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 467.97, ALogP 5.93, HBA 5, HBD 1, PSA 54.46, QED 0.44
Compound (SMILES): N=C(N)c1coc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)n1
InChIKey: HFISHYMDWBDRMJ-ZBFHGGJFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 446.51, ALogP 0.36, HBA 7, HBD 5, PSA 174.64, QED 0.19
Compound (SMILES): C=CCCN1CCN(C(=O)c2ccc(NCc3ccc(-c4cccc(F)c4C(=O)OC)cc3F)nc2)CC1
InChIKey: UXOKQMUPIBMIBQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 520.58, ALogP 4.76, HBA 6, HBD 1, PSA 74.77, QED 0.32
Compound (SMILES): COC(=O)c1c(Cl)cccc1-c1ccc(CNc2cc(CN3CCOCC3)ccn2)c(F)c1
InChIKey: OEIUSXHVBJFFMR-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 469.94, ALogP 4.77, HBA 6, HBD 1, PSA 63.69, QED 0.5
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2cc(C(=O)N3CCCCC3)ccn2)c(F)c1
InChIKey: LCNJPSZXCTXDQS-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 465.5, ALogP 5.05, HBA 5, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): CC(C)(C)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: YJWIGZVFCPCRCG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.83, ALogP 4.4, HBA 3, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): C#CCN1CCN(C(=O)c2ccc(NCc3ccc(-c4cccc(F)c4C(=O)OC)cc3F)nc2)CC1
InChIKey: BIBKOTINIYREPN-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 504.54, ALogP 3.82, HBA 6, HBD 1, PSA 74.77, QED 0.39
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(C(=O)C(C)(C)C)CC3)cn2)c(F)c1
InChIKey: VBZHPNVRJLCCOA-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 550.61, ALogP 4.76, HBA 6, HBD 1, PSA 91.84, QED 0.45
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CC=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cn1
InChIKey: XBMURKIOYCLAHB-UXHICEINSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by chromogenic assay
Measurement: IC50 = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 470.57, ALogP 1.15, HBA 6, HBD 5, PSA 161.5, QED 0.19
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(C4CCC4)CC3)cn2)c(F)c1
InChIKey: CBOBIYYERKRFTQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 520.58, ALogP 4.74, HBA 6, HBD 1, PSA 74.77, QED 0.45
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(C(C)=O)CC3)cn2)c(F)c1
InChIKey: VHQOVNYPEHHDQF-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 508.53, ALogP 3.73, HBA 6, HBD 1, PSA 91.84, QED 0.51
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(c4ccncc4)CC3)cn2)c(F)c1
InChIKey: ZSZRHIVDXIDEAX-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 543.57, ALogP 4.78, HBA 7, HBD 1, PSA 87.66, QED 0.34
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(C4CCCC4)CC3)cn2)c(F)c1
InChIKey: ZYFYOPCEMPRIRH-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 534.61, ALogP 5.13, HBA 6, HBD 1, PSA 74.77, QED 0.42
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(S(C)(=O)=O)CC3)cn2)c(F)c1
InChIKey: ABLYVJOFXZRDEU-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 544.58, ALogP 3.14, HBA 7, HBD 1, PSA 108.91, QED 0.46
Compound (SMILES): Oc1nnc(Cc2ccccc2Cl)c2ccccc12
InChIKey: NXXMGRASOYMKFM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 270.72, ALogP 3.58, HBA 3, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): CN(C)Cc1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1
InChIKey: KVRLDTMFBUPOJT-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 295.36, ALogP 3.94, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): CCC(C)N1CCN(C(=O)c2ccc(NCc3ccc(-c4cccc(F)c4C(=O)OC)cc3F)nc2)CC1
InChIKey: TXCQAQYYRPLPMQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 522.6, ALogP 4.98, HBA 6, HBD 1, PSA 74.77, QED 0.42
Compound (SMILES): CSc1ccc(Cc2nnc(O)c3ccccc23)cc1
InChIKey: DGHYIUJWUOYCGX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 282.37, ALogP 3.65, HBA 4, HBD 1, PSA 46.01, QED 0.74
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2(NC(=O)[C@@H](CC3CCCCC3)NCC(=O)O)CCCCC2)cn1
InChIKey: KJHRUTUAAXYENA-HXUWFJFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by chromogenic assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 486.62, ALogP 1.81, HBA 6, HBD 6, PSA 170.29, QED 0.2
Compound (SMILES): C/C=C/CN1CCN(C(=O)c2ccc(NCc3ccc(-c4cccc(F)c4C(=O)OC)cc3F)nc2)CC1
InChIKey: QERYUECBFPQSHN-ONEGZZNKSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 520.58, ALogP 4.76, HBA 6, HBD 1, PSA 74.77, QED 0.34
Compound (SMILES): Cc1ccc(-c2nn(CCCCN3CCN(CC4COc5ccccc5O4)CC3)c(=O)c3ccccc23)cc1
InChIKey: CSMFAMOAIHEURX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A serotonergic receptor in rat cerebral cortex
Measurement: Ki = 1928 nM (pChEMBL 5.710000038146973)
Descriptors: MW 524.67, ALogP 4.61, HBA 7, HBD 0, PSA 59.83, QED 0.31
Compound (SMILES): COc1ccc(NCCCOc2ccc(C(=O)c3cccc4ccccc34)cc2)cc1
InChIKey: GQUABPMOYNWLMQ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of [125I]glucagon binding to glucagon receptor
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 411.5, ALogP 5.96, HBA 4, HBD 1, PSA 47.56, QED 0.27
Compound (SMILES): C=CCN1CCN(C(=O)c2ccc(NCc3ccc(-c4cccc(F)c4C(=O)OC)cc3F)nc2)CC1
InChIKey: WVRUPZZSWRCDMT-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 506.55, ALogP 4.37, HBA 6, HBD 1, PSA 74.77, QED 0.36
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4ccc(C(F)(F)F)cc4)c3n2)cc(OC)c1OC
InChIKey: NZKQNSWUTKIUJH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 444.41, ALogP 5.21, HBA 7, HBD 1, PSA 70.43, QED 0.44
Compound (SMILES): Cc1ccc(-c2nn(CCCCN3CCN(c4cccc(Cl)c4)CC3)c(=O)c3ccccc23)cc1
InChIKey: YERPPDSXDFGFFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A serotonergic receptor in rat cerebral cortex
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 487.05, ALogP 5.63, HBA 5, HBD 0, PSA 41.37, QED 0.32
Compound (SMILES): Cc1ccc(-c2nn(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)c3ccccc23)cc1
InChIKey: HMCSQQRQWHXSFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A serotonergic receptor in rat cerebral cortex
Measurement: Ki = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 520.6, ALogP 5.99, HBA 5, HBD 0, PSA 41.37, QED 0.28
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4ccc([N+](=O)[O-])cc4)c3n2)cc(OC)c1OC
InChIKey: BRIFBLWPVZKIQI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 421.41, ALogP 4.1, HBA 9, HBD 1, PSA 113.57, QED 0.35
Compound (SMILES): COC(=O)c1ccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)cc1
InChIKey: HJUYURUOODFPRI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 434.45, ALogP 3.98, HBA 9, HBD 1, PSA 96.73, QED 0.44
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cn1
InChIKey: HKHDKHYGWWMUEY-MOPGFXCFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by chromogenic assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 458.56, ALogP 0.99, HBA 6, HBD 5, PSA 161.5, QED 0.26
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2(NC(=O)[C@@H](CC3CCCCC3)NCC(=O)O)CC2)cn1
InChIKey: RSPXXOXOIPMFSE-QGZVFWFLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by chromogenic assay
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 444.54, ALogP 0.64, HBA 6, HBD 6, PSA 170.29, QED 0.21
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)o1
InChIKey: LEQUHZVYDXGDIT-SJORKVTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 445.52, ALogP 0.96, HBA 6, HBD 5, PSA 161.75, QED 0.2
Compound (SMILES): O=C(c1ccc(OCCCN2CCCC2)cc1)c1cccc2ccccc12
InChIKey: KGCGGQVJOWOQSD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of [125I]glucagon binding to glucagon receptor
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 359.47, ALogP 4.94, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): COc1ccc(Cc2nn(C(C)(C)C)c(=O)c3ccccc23)cc1OC
InChIKey: HQXANOZMSSCSDV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.76, HBA 5, HBD 0, PSA 53.35, QED 0.72
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(C(=O)OC)CC3)cn2)c(F)c1
InChIKey: JCHQHSSUQMZRIU-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 524.52, ALogP 3.95, HBA 7, HBD 1, PSA 101.07, QED 0.49
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCNCC3)cn2)c(F)c1
InChIKey: UOIJVMPIYFAHNA-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 466.49, ALogP 3.47, HBA 6, HBD 2, PSA 83.56, QED 0.54
Compound (SMILES): CC(C)CN(Cc1ccccc1Cl)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: MFXWGMNUZKYAND-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 280.84, ALogP 3.55, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CSc1ccccc1CN(CC(C)C)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: UEYARIMIGYJNDI-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 292.49, ALogP 3.62, HBA 3, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): CSc1ccc(Cc2nn(C(C)(C)C)c(=O)c3ccccc23)cc1
InChIKey: ZIWXBECYJZEIKT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.48, ALogP 4.46, HBA 4, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(CC#N)c4)c3n2)cc(OC)c1OC
InChIKey: LPQTYKOOCPZADK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 415.45, ALogP 4.26, HBA 8, HBD 1, PSA 94.22, QED 0.48
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(CCC#N)c4)c3n2)cc(OC)c1OC
InChIKey: KKVZKYOBQGDKIB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 429.48, ALogP 4.65, HBA 8, HBD 1, PSA 94.22, QED 0.44
Compound (SMILES): O=C(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(CC(F)F)cc1
InChIKey: YMMLGNYBWKPZNI-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of human recombinant CYP2J2 expressed in baculovirus-infected Sf9 insect cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 477.6, ALogP 6.11, HBA 3, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): O=C(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIKey: GTVHXLDACMVUIE-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of human recombinant CYP2J2 expressed in baculovirus-infected Sf9 insect cells
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 457.57, ALogP 5.03, HBA 5, HBD 1, PSA 59, QED 0.48
Compound (SMILES): CC[C@H](C(=O)NO)[C@H](C(=O)N1CCCC[C@H]1C(=O)NC)c1ccc(Cl)cc1
InChIKey: NRCQPJPKKZDRND-HRCADAONSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to recombinant MMP1
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 395.89, ALogP 2.08, HBA 4, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): COC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1
InChIKey: WBGWXADQTCLJPH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 1507 nM (pChEMBL 5.820000171661377)
Descriptors: MW 434.45, ALogP 3.98, HBA 9, HBD 1, PSA 96.73, QED 0.44
Compound (SMILES): CCCCc1ccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)cc1
InChIKey: QMOHQUNUJDAEIE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 432.52, ALogP 5.53, HBA 7, HBD 1, PSA 70.43, QED 0.37
Compound (SMILES): O=C(O)Cc1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1
InChIKey: IPIAUBOKSMVPOI-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 296.3, ALogP 3.51, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): CN(C)C(=O)Cc1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1
InChIKey: GZLQXBCHXXAQDF-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 323.37, ALogP 3.51, HBA 2, HBD 1, PSA 48.99, QED 0.8
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(Cc5nn[nH]n5)c4)c3n2)cc(OC)c1OC
InChIKey: HLAUEPWVFQFKPR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 458.48, ALogP 3.29, HBA 10, HBD 2, PSA 124.89, QED 0.36
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4ccc(C(C)(C)C)cc4)c3n2)cc(OC)c1OC
InChIKey: YZIDMIKFPLQQEV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 432.52, ALogP 5.49, HBA 7, HBD 1, PSA 70.43, QED 0.43
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4ccc(SC)cc4)c3n2)cc(OC)c1OC
InChIKey: SHYYSVDQYMSMQO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 422.51, ALogP 4.91, HBA 8, HBD 1, PSA 70.43, QED 0.42
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(CCc5nn[nH]n5)c4)c3n2)cc(OC)c1OC
InChIKey: ZIAODHJYTZMILC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 472.51, ALogP 3.49, HBA 10, HBD 2, PSA 124.89, QED 0.33
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCN)c4)c3n2)cc(OC)c1OC
InChIKey: VPXOKNAMQOWRGX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 462.51, ALogP 2.88, HBA 9, HBD 3, PSA 125.55, QED 0.35
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCN(C)C)c4)c3n2)cc(OC)c1OC
InChIKey: OFIQREIMBNVWKL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 490.56, ALogP 3.48, HBA 9, HBD 2, PSA 102.77, QED 0.35
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2(NC(=O)[C@@H](CC3CCCCC3)NCC(=O)O)CCCC2)cn1
InChIKey: OYDOPLZDDBTLCK-LJQANCHMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by chromogenic assay
Measurement: IC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 472.59, ALogP 1.42, HBA 6, HBD 6, PSA 170.29, QED 0.21
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C/c2ccc(OC)cc2)OC1=O
InChIKey: ONVNKHISRSCEQH-HJVWSVJRSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha glucosidase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.58, ALogP 4.82, HBA 5, HBD 2, PSA 75.99, QED 0.5
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C/C=C/c2ccccc2)OC1=O
InChIKey: IOHMEHLJSATEEK-XIHHWNBUSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha glucosidase
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 446.59, ALogP 5.37, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCN(C)C)n4)c3n2)cc(OC)c1OC
InChIKey: CRKWKHJABOJVAY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 491.55, ALogP 2.88, HBA 10, HBD 2, PSA 115.66, QED 0.35
Compound (SMILES): Cn1cc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1C(=N)N
InChIKey: QCZYJMVOQJCMHZ-MSOLQXFVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 458.56, ALogP 0.71, HBA 6, HBD 5, PSA 153.54, QED 0.2
Compound (SMILES): Cn1c(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)ccc1C(=N)N
InChIKey: FJEFRQXMVIMNDT-MJGOQNOKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 458.56, ALogP 0.71, HBA 6, HBD 5, PSA 153.54, QED 0.2
Compound (SMILES): FC(F)(F)CN(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: ZTLCDNXGGSLCCK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 340.31, ALogP 3.82, HBA 2, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): CC(C)CN(Cc1ccccc1)C1CCNCC1
InChIKey: LDELVNUHOAVIQP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 246.4, ALogP 2.9, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): CCOC(=O)[C@H]1[C@H](C(=O)OCC)N1C(=O)[C@@H]1CCN1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIKey: ZNQURKKEBQOAMK-MWDXBVQZSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 483.56, ALogP 1.23, HBA 8, HBD 1, PSA 131.32, QED 0.29
Compound (SMILES): Cn1nc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1C(=N)N
InChIKey: UCIJITPGDYFDEK-SJORKVTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 459.55, ALogP 0.1, HBA 7, HBD 5, PSA 166.43, QED 0.19
Compound (SMILES): CSc1ccc(Cc2nn(-c3ccc([N+](=O)[O-])cc3)c(=O)c3ccccc23)cc1
InChIKey: JHHKELQJIHMILF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.46, ALogP 4.61, HBA 6, HBD 0, PSA 78.03, QED 0.28
Compound (SMILES): N=C(N)c1csc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)c1Cl
InChIKey: ZCHYJQAXQJEEPQ-CVEARBPZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 496.03, ALogP 2.08, HBA 6, HBD 5, PSA 148.61, QED 0.19
Compound (SMILES): N=C(N)c1cc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)sc1N
InChIKey: NRQVMRVMPKGSPS-SJORKVTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 476.6, ALogP 1.01, HBA 7, HBD 6, PSA 174.63, QED 0.17
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1-c1ccc([N+](=O)[O-])cc1
InChIKey: ALONNUQLOZMYJK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 391.81, ALogP 4.54, HBA 5, HBD 0, PSA 78.03, QED 0.38
Compound (SMILES): Cn1nc(C(=N)N)nc1CNC(=O)[C@@H]1C=CCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O
InChIKey: LGGXLOFWVITLCU-CABCVRRESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 460.54, ALogP -0.5, HBA 8, HBD 5, PSA 179.32, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: VPLROKWQMXBNPO-MOPGFXCFSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Enzymatic Assay for MASP-2: The assay was run at room temperature in an assay buffer containing 20 mM Hepes, pH 7.4, 140 mM NaCl and 0.1% Tween 20. Assay parameters were adjusted such that the assay was linear with respect to time, enzyme and substrate concentrations. Under these optimized assays conditions, IC50 values were equivalent to Ki values, except in a few cases of tight binding inhibitors. Cases of tight binding or possible slow binding inhibitors were handled by the methods described in Copeland R. A. (2013) Evaluation of Enzyme Inhibitors in Drug Discovery. 2nd Ed., John Wiley and Sons, Inc., Chapters 5-7.
Measurement: Ki < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 443.55, ALogP 1.2, HBA 5, HBD 5, PSA 148.61, QED 0.27
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(C4CCCCC4)CC3)cn2)c(F)c1
InChIKey: HODSAEDXHNFKLP-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 548.63, ALogP 5.52, HBA 6, HBD 1, PSA 74.77, QED 0.39
Compound (SMILES): CN(C)CCc1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1
InChIKey: YRJDGBMTUBUELZ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 309.39, ALogP 3.99, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): CC(C)CN(Cc1cccc(C(F)(F)F)c1)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: FMVNGPGSZIETQV-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 314.39, ALogP 3.92, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CC(C)CN(Cc1ccc(C(F)(F)F)cc1)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: OJTUQCJDORIBOX-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 314.39, ALogP 3.92, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(CC4CC4)CC3)cn2)c(F)c1
InChIKey: WBTMJUOEQZVHQI-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 520.58, ALogP 4.59, HBA 6, HBD 1, PSA 74.77, QED 0.44
Compound (SMILES): CCOC(=O)c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1
InChIKey: FELJGIRZDWTVGA-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 310.33, ALogP 4.06, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): CCN(C)CCCc1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1
InChIKey: KVECOCDDIKGEFE-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 337.44, ALogP 4.77, HBA 2, HBD 1, PSA 31.92, QED 0.67
Compound (SMILES): Oc1nnc(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIKey: ZDMWDTNIEOVGRF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.16, ALogP 4.23, HBA 3, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): CCCCN(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: CFFAIDBFDNPCHJ-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 314.4, ALogP 4.06, HBA 2, HBD 1, PSA 15.27, QED 0.85