lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: ARUKUAWRYPZUPO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]CP-55940 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 437.76, ALogP 5.45, HBA 4, HBD 2, PSA 58.95, QED 0.4
Compound (SMILES): CCNNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: OIYSBANBFORQTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]CP-55940 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 423.73, ALogP 5.06, HBA 4, HBD 2, PSA 58.95, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: LIBMVZSNXFIDIR-PDSARRMPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)
Measurement: Kd = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 1041.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: IWSUNBYVEYOHFF-PEURKWGASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)
Measurement: Kd = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1109.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: HECLSELVNRJUPJ-STTPMUQHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)
Measurement: Kd = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 1110.24
Compound (SMILES): Cc1ccc2c(c1)nc(COc1ccc(Cl)cc1)n2CCCC1CCCNC1.Cc1ccc2nc(COc3ccc(Cl)cc3)n(CCCC3CCCNC3)c2c1
InChIKey: IQMGWBJEESGNSH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards human neuropeptide Y receptor type 1, determined by measuring its ability to displace [125]peptide YY
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 795.9
Compound (SMILES): O=C(NC(CS(=O)(=O)c1ccc(Sc2ccccc2)cc1)C(=O)NO)OCc1ccccc1
InChIKey: XNXRFZXNILAYGC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 486.57, ALogP 3.41, HBA 7, HBD 3, PSA 121.8, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(CCCc4ccccc4)CC3)C1CO2
InChIKey: WYFPZXUWZCKNMJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 451.57, ALogP 3.07, HBA 7, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): CC(C)(C)N(C(=O)CN1C(=O)C(Cc2n[nH]c3ccccc23)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: QZFBYNPTVXYUII-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: In vitro for binding affinity against human cholecystokinin type A receptor.
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 571.68, ALogP 6.26, HBA 4, HBD 1, PSA 89.61, QED 0.24
Compound (SMILES): N=C(N)c1ccc(N2CCCCN(c3cccc(C(=N)N)c3)C2=O)cc1
InChIKey: XPIYAMCDVRTICO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition of blood coagulation factor X
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.43, ALogP 2.48, HBA 3, HBD 4, PSA 123.29, QED 0.5
Compound (SMILES): N=C(N)c1cccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIKey: QPPHMYQNDNAZMQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition of blood coagulation factor X
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 351.45, ALogP 2.76, HBA 3, HBD 4, PSA 94.24, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WUUQGHJQVDMUAT-YYGGXQSLSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Affinity for GST-Lck-SH2 domain in ELISA
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 843.84, ALogP 0.21, HBA 12, HBD 12, PSA 355.39, QED 0.05
Compound (SMILES): CC(C)C(=O)Oc1cccc(OC(=O)C(C)C)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: ZYGZRMMSJAKXOS-UXCMTWRGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 733.67, ALogP 6.14, HBA 8, HBD 2, PSA 156.38, QED 0.16
Compound (SMILES): N=C(N)c1cccc(N2CCCN(C3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: WQVRWEUKPWWBBM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition of blood coagulation factor X
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 391.52, ALogP 3.27, HBA 3, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): CN(C)C(=O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: WTUXQGQYRAGZCP-YZNIXAGQSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 632.57, ALogP 4.72, HBA 5, HBD 2, PSA 124.09, QED 0.35
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3C(N)=O)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: WOZSUXNJFSSYJW-CUBQBAPOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 604.51, ALogP 4.11, HBA 5, HBD 3, PSA 146.87, QED 0.34
Compound (SMILES): O=C1NC=C(C(=O)NCCCN2CCC(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)N1
InChIKey: ZMXFHYHEZZYYHG-JOCHJYFZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 455.51, ALogP 2.98, HBA 4, HBD 3, PSA 86.36, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1OC
InChIKey: TYIDYBZZZABWAM-ROUUACIJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]-VCAM-Ig binding to VLA-4 integrin of human Jurkat cells
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 506.53, ALogP 1.25, HBA 7, HBD 3, PSA 159.54, QED 0.43
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3cc(C#N)ccc3F)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: VOKWLPMZPWNTFX-LSYYVWMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 604.49, ALogP 5.03, HBA 5, HBD 2, PSA 127.57, QED 0.37
Compound (SMILES): O=C(Nc1ccccn1)NC1CCN(Cc2ccccc2)CC1
InChIKey: HHAUXZNBXXZIOV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 310.4, ALogP 2.87, HBA 3, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: FBRUCPZAISLOOV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 309.41, ALogP 3.47, HBA 2, HBD 2, PSA 44.37, QED 0.91
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3cc(C(F)(F)F)c(-n4ccc(C=O)c4)cc3n2n1
InChIKey: AAMJVMJIQRQTEE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 (high affinity) of rat cortical synaptic membranes by using [3H]Gly as radioligand
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 419.32, ALogP 2.78, HBA 9, HBD 1, PSA 111.61, QED 0.4
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3cc(C(F)(F)F)c(-n4cccc4)cc3n2n1
InChIKey: NTAKTFDHQMNYGZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 (high affinity) of rat cortical synaptic membranes by using [3H]Gly as radioligand
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 391.31, ALogP 2.97, HBA 8, HBD 1, PSA 94.54, QED 0.54
Compound (SMILES): O=C(O)c1nc2c(O)nc3cc(C(F)(F)F)c(-n4cccc4)cc3n2n1
InChIKey: VNLJSBJQMZYTFD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 (high affinity) of rat cortical synaptic membranes by using [3H]Gly as radioligand
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 363.25, ALogP 2.49, HBA 7, HBD 2, PSA 105.54, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)CC(NC(=O)CNC(=O)OCc2ccccc2)C(=O)NO)cc1
InChIKey: IRASJBKLPWXCBM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 465.48, ALogP 0.39, HBA 8, HBD 4, PSA 160.13, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@@H]1CO2
InChIKey: XHLHZPFSBCZVEA-HOFKKMOUSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of [3H]5-HT binding to 5-hydroxytryptamine 7 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 473.57, ALogP 3.79, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): C#CCNC(C)(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: HYJOVEQOBWVFPG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human Matrix metalloprotease-13
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 388.45, ALogP 1.74, HBA 6, HBD 3, PSA 104.73, QED 0.36
Compound (SMILES): Clc1ccc(OCc2nc3c(OCCCC4CCCNC4)cccc3n2CCCC2CCCNC2)cc1
InChIKey: KWGDURXIKWPRNZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards human neuropeptide Y receptor type 1, determined by measuring its ability to displace [125]peptide YY
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 525.14, ALogP 6.21, HBA 6, HBD 2, PSA 60.34, QED 0.28
Compound (SMILES): Clc1ccc(OCc2nc3c(OCCC[C@@H]4CCCNC4)cccc3n2CCC[C@@H]2CCCNC2)cc1
InChIKey: KWGDURXIKWPRNZ-ZEQRLZLVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards human neuropeptide Y receptor type 1, determined by measuring its ability to displace [125]peptide YY
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 525.14, ALogP 6.21, HBA 6, HBD 2, PSA 60.34, QED 0.28
Compound (SMILES): Cc1c(-c2ccccc2)nc(O)n1C1CCN(CCc2ccccc2)CC1
InChIKey: GIYXEZZPINFSPU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 361.49, ALogP 4.44, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): Clc1ccc(OCc2nc3c(OCCC[C@H]4CCCNC4)cccc3n2CCC[C@@H]2CCCNC2)cc1
InChIKey: KWGDURXIKWPRNZ-BJKOFHAPSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards human neuropeptide Y receptor type 1, determined by measuring its ability to displace [125]peptide YY
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 525.14, ALogP 6.21, HBA 6, HBD 2, PSA 60.34, QED 0.28
Compound (SMILES): NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: YIWFXZNIBQBFHR-LURJTMIESA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 212.21, ALogP -1.52, HBA 4, HBD 4, PSA 121.1, QED 0.47
Compound (SMILES): COCC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: KQUFPVZMSZOANN-AREMUKBSSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 541.57, ALogP 3.62, HBA 5, HBD 3, PSA 106.49, QED 0.42
Compound (SMILES): N#Cc1cc(F)ccc1C1CCN(CCCNC(=O)C2=C(C(F)(F)F)NC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1
InChIKey: PSQXMJPYXNSOJY-HSZRJFAPSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 565.52, ALogP 4.53, HBA 4, HBD 3, PSA 97.26, QED 0.34
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N(C)C
InChIKey: KFPYKNRUXZGPHZ-MSOLQXFVSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 421.49, ALogP 1.35, HBA 6, HBD 2, PSA 116.25, QED 0.21
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)COC
InChIKey: YDOLYDNEPLZCPR-IUZLNWEFSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 345.44, ALogP 0.5, HBA 5, HBD 2, PSA 99.18, QED 0.3
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CO)C(=O)N(C)C
InChIKey: FUUYLVPQOYJBNF-MNOVXSKESA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 303.36, ALogP -0.79, HBA 5, HBD 3, PSA 110.18, QED 0.28
Compound (SMILES): Clc1ccc(OCc2nc3c(OCCN4CCCCC4)cccc3n2CCCC2CCCNC2)cc1
InChIKey: XYZHLFVUPCKXRB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards human neuropeptide Y receptor type 1, determined by measuring its ability to displace [125]peptide YY
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 511.11, ALogP 5.91, HBA 6, HBD 1, PSA 51.55, QED 0.35
Compound (SMILES): O=C(NC(=O)c1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: VVQSDIAXLRLSBM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 337.42, ALogP 2.79, HBA 3, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): N=C(N)c1ccc(N2CCCCN(C3CCN(Cc4ccccc4)CC3)C2=O)cc1
InChIKey: PBKFFWDROFXKDQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition of blood coagulation factor X
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 405.55, ALogP 3.66, HBA 3, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: IVFAJJALDLLBIV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition of blood coagulation factor X
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 405.55, ALogP 3.66, HBA 3, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(C(=N)N)CC3)C2=O)c1
InChIKey: XSRYOJBWHVAMEX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition of blood coagulation factor X
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.46, ALogP 1.35, HBA 3, HBD 4, PSA 126.53, QED 0.48
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)NCCOC)C1
InChIKey: NQMMZCMDBZCRBB-LJAQVGFWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 565.76, ALogP 5.5, HBA 4, HBD 1, PSA 85.43, QED 0.31
Compound (SMILES): COCC1=C(C(=O)NCCCN2CCC(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: OFCHYNGUGWDBBL-XMMPIXPASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 499.56, ALogP 3, HBA 5, HBD 3, PSA 95.59, QED 0.46
Compound (SMILES): O=C1NC(C(F)(F)F)=C(C(=O)NCCCN2CCC(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)N1
InChIKey: IMUVOXNSMVUHSB-OAQYLSRUSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 523.51, ALogP 3.92, HBA 4, HBD 3, PSA 86.36, QED 0.38
Compound (SMILES): Cc1c(-c2ccccc2)nc(O)n1C1CCN(CCCc2ccccc2)CC1
InChIKey: CRYGIUKJRPGSDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 375.52, ALogP 4.83, HBA 4, HBD 1, PSA 41.29, QED 0.67
Compound (SMILES): Cc1c(-c2ccccc2)nc(O)n1C1CCN(CC2CCCCC2)CC1
InChIKey: VFLJXRCSXJBPAE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 353.51, ALogP 4.78, HBA 4, HBD 1, PSA 41.29, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C(Cc1ccc(O)c(O)c1)NOC(=O)CC1=CCC(=O)c2cc(O)ccc21)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: VEVIHYARUYCRSI-SXUAFANISA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Affinity for GST-Lck-SH2 domain in ELISA
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 913.89, ALogP 0.49, HBA 15, HBD 12, PSA 381.69, QED 0.05
Compound (SMILES): O=Cc1ccn(-c2cc3c(cc2C(F)(F)F)nc(O)c2nc(C(=O)O)nn23)c1
InChIKey: SRPLKMMNSQTNBQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 (high affinity) of rat cortical synaptic membranes by using [3H]Gly as radioligand
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 391.26, ALogP 2.3, HBA 8, HBD 2, PSA 122.61, QED 0.51
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCCCCC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: QFEKPGPVGJUOKF-OXMBMXHISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for the ability to inhibit HIV-1 protease
Measurement: IC50 = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 648.91, ALogP 3.52, HBA 8, HBD 3, PSA 128.28, QED 0.33
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)CO
InChIKey: OQZJGOQXDAVDMC-HDYSRYHKSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 331.41, ALogP -0.16, HBA 5, HBD 3, PSA 110.18, QED 0.28
Compound (SMILES): Oc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCCNC1
InChIKey: WZNIGKOEGIWAPO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards human neuropeptide Y receptor type 1, determined by measuring its ability to displace [125]peptide YY
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 399.92, ALogP 4.75, HBA 5, HBD 2, PSA 59.31, QED 0.6
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: KOEKJPAUBRTOCK-RUZDIDTESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 511.55, ALogP 3.99, HBA 4, HBD 3, PSA 97.26, QED 0.49
Compound (SMILES): N=C(N)c1cccc(N2CCN(C3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: XZXIJUXYZNJQEP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition of blood coagulation factor X
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 377.49, ALogP 2.88, HBA 3, HBD 2, PSA 76.66, QED 0.62
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: QADCERNTBWTXFV-JSGCOSHPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Biological activity was measured against Angiotensin I converting enzyme
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.42, ALogP -0.34, HBA 4, HBD 6, PSA 172.61, QED 0.2
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LZDNBBYBDGBADK-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-pNA as substrate after 60 mins
Measurement: IC50 = 65690 nM (pChEMBL 4.179999828338623)
Descriptors: MW 303.36, ALogP 1.26, HBA 3, HBD 4, PSA 108.21, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: WZOMJNATDSYQHS-ZPWQMVEJSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity to the human alpha-2A adrenergic receptor
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 449.55, ALogP 3.15, HBA 7, HBD 0, PSA 55.76, QED 0.65
Compound (SMILES): CC(C)CNC(=O)[C@H](C)NC(=O)[C@@H](C)CC(O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C
InChIKey: OGKHJBZUNISZCS-BZUAMEFQSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 512.74, ALogP 2.37, HBA 5, HBD 5, PSA 136.63, QED 0.22
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3nc[nH]n3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: CELGRUOLPJJNJO-CVDCTZTESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 552.44, ALogP 3.13, HBA 6, HBD 3, PSA 145.35, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: GQTHEKLQXOCSNG-WEURABCFSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Affinity for GST-Lck-SH2 domain in ELISA
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 859.84, ALogP -0.09, HBA 13, HBD 13, PSA 375.62, QED 0.05
Compound (SMILES): Cc1c(-c2ccccc2)nc(O)n1C1CCN(C)CC1
InChIKey: NTTKBDRKKNQJKU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 271.36, ALogP 2.83, HBA 4, HBD 1, PSA 41.29, QED 0.91
Compound (SMILES): Cc1c(-c2ccccn2)nc(O)n1C1CCN(Cc2ccccc2)CC1
InChIKey: HCOQJKDXIVIYQF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 348.45, ALogP 3.8, HBA 5, HBD 1, PSA 54.18, QED 0.78
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCCC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: LETUUQQGDRSIEO-MUPNWXRXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for the ability to inhibit HIV-1 protease
Measurement: IC50 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 620.86, ALogP 2.74, HBA 8, HBD 3, PSA 128.28, QED 0.36
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: HECLSELVNRJUPJ-BYVPQHOLSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)
Measurement: Kd = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1110.24
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3Cc4ccccc4C3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: OZFWFWGNTOMSOK-WWPLQOFTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for the ability to inhibit HIV-1 protease
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 668.9, ALogP 2.96, HBA 8, HBD 3, PSA 128.28, QED 0.35
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCSC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: WXZWZEOFGKINDU-KBSKDMDSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for the ability to inhibit HIV-1 protease
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 638.9, ALogP 2.3, HBA 9, HBD 3, PSA 128.28, QED 0.35
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3cccc4cc[nH]c34)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: NEHVNFYXIGYVRB-SVEHJYQDSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 600.52, ALogP 5.5, HBA 4, HBD 3, PSA 119.57, QED 0.25
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)NCCN(C)Cc2ccccc2OC)C1
InChIKey: XCZYDSYUGXBLRG-BHVANESWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 684.93, ALogP 6.99, HBA 5, HBD 1, PSA 88.67, QED 0.16
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3cccnc3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: GDSMXSYVAAVCRV-OZXSUGGESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 562.48, ALogP 4.41, HBA 5, HBD 2, PSA 116.67, QED 0.42
Compound (SMILES): Cc1ccc2nc(-c3ccccc3)oc(=O)c2c1
InChIKey: XUKXDTOQDIGVOS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 237.26, ALogP 3.16, HBA 3, HBD 0, PSA 43.1, QED 0.65
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: WHDODXPIRGKCQX-UZSVIBPSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for the ability to inhibit HIV-1 protease
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 606.83, ALogP 2.35, HBA 8, HBD 3, PSA 128.28, QED 0.37
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCCCC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: ORYDIKCVEIVVEP-ATAZIPLOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for the ability to inhibit HIV-1 protease
Measurement: IC50 = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 634.88, ALogP 3.13, HBA 8, HBD 3, PSA 128.28, QED 0.36
Compound (SMILES): COCC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: ZIIQDPQNOPXNGU-RUZDIDTESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 516.56, ALogP 3.74, HBA 4, HBD 3, PSA 82.7, QED 0.44
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CSCc1ccccc1)C(=O)N(C)C
InChIKey: JTFZINMZRBOTHG-MSOLQXFVSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 409.55, ALogP 2.15, HBA 5, HBD 2, PSA 89.95, QED 0.3
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CC(C)(C)SC)C(=O)N(C)C
InChIKey: OVUIWTVXCDJEQB-KGLIPLIRSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 375.54, ALogP 1.75, HBA 5, HBD 2, PSA 89.95, QED 0.31
Compound (SMILES): Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCCNC1
InChIKey: WAIGOCMMTMZHTI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards human neuropeptide Y receptor type 1, determined by measuring its ability to displace [125]peptide YY
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 397.95, ALogP 5.36, HBA 4, HBD 1, PSA 39.08, QED 0.58
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2ncnc(OC)c2C1
InChIKey: DAQRADKKYACIIM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the ability to displace [125I]iodosulpiride from human cloned Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 472.63, ALogP 4.93, HBA 5, HBD 1, PSA 67.35, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N)c1Cl
InChIKey: PGZPBONJMYLIAO-HRNNMHKYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV protease
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 538.09, ALogP 5.15, HBA 5, HBD 4, PSA 113.68, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HKZWAXSJPKFYMZ-QAYKRGTFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1037.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: QYABUXHSSMCKON-JNOACOBBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for the ability to inhibit human plasma renin.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1096.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: UXUUSDULLVCVSL-QFSRUOIDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for the ability to inhibit human plasma renin.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 999.23, ALogP 1.05, HBA 12, HBD 11, PSA 327.2, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: VDPBYECJKXRBHD-MRGQUSFOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for the ability to inhibit human plasma renin.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1178.37
Compound (SMILES): O=C1NC(C(F)(F)F)=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)N1
InChIKey: JMHJPWHXTFNZBY-JOCHJYFZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 540.51, ALogP 4.66, HBA 3, HBD 3, PSA 73.47, QED 0.35
Compound (SMILES): Cc1c(-c2cccs2)nc(O)n1C1CCN(Cc2ccccc2)CC1
InChIKey: OEJDOSDQLNSUBL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 353.49, ALogP 4.46, HBA 5, HBD 1, PSA 41.29, QED 0.75
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)NCCNCc2ccccc2OC)C1
InChIKey: UXCPRGUEANQDIA-DHUJRADRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 670.9, ALogP 6.65, HBA 5, HBD 2, PSA 97.46, QED 0.16
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)C
InChIKey: CJGVGRMSMPZMPE-WBVHZDCISA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 379.46, ALogP 1.16, HBA 5, HBD 3, PSA 110.18, QED 0.3
Compound (SMILES): Clc1ccc(OCc2nc3ccccc3n2CCC2CCNCC2)cc1
InChIKey: MRRRBCQPWCOTKO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards human neuropeptide Y receptor type 1, determined by measuring its ability to displace [125]peptide YY
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 369.9, ALogP 4.66, HBA 4, HBD 1, PSA 39.08, QED 0.69
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3nccs3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: BNIJMUVCQMIEQC-RDPSFJRHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 568.5, ALogP 4.47, HBA 6, HBD 2, PSA 116.67, QED 0.41
Compound (SMILES): Clc1ccc(OCc2nc3ccccc3n2CCCCC2CCCNC2)cc1
InChIKey: VSPYQKXDPIJDQS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards human neuropeptide Y receptor type 1, determined by measuring its ability to displace [125]peptide YY
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 397.95, ALogP 5.44, HBA 4, HBD 1, PSA 39.08, QED 0.51
Compound (SMILES): Clc1ccc(OCc2nc3c(OCCCC4CCCCN4)cccc3n2CCCC2CCCNC2)cc1
InChIKey: MZDQVOUAJWXYFT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards human neuropeptide Y receptor type 1, determined by measuring its ability to displace [125]peptide YY
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 525.14, ALogP 6.35, HBA 6, HBD 2, PSA 60.34, QED 0.27
Compound (SMILES): N#Cc1cc(F)ccc1C1CCN(CCCNC(=O)C2=CNC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1
InChIKey: KFFBTOAYJRDMAT-XMMPIXPASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 497.52, ALogP 3.6, HBA 4, HBD 3, PSA 97.26, QED 0.51
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(CC(C)(C)C)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: QLRILQAKWMNACH-UZSVIBPSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for the ability to inhibit HIV-1 protease
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 622.87, ALogP 2.84, HBA 8, HBD 3, PSA 128.28, QED 0.36
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIKey: ZJSSZBCYVVPTPI-GHMZBOCLSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 302.37, ALogP 1.26, HBA 4, HBD 3, PSA 106.94, QED 0.34
Compound (SMILES): Cc1cccc2nc(COc3ccc(Cl)cc3)n(CCCC3CCCNC3)c12
InChIKey: JYHSAWORPZWUIB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards human neuropeptide Y receptor type 1, determined by measuring its ability to displace [125]peptide YY
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 397.95, ALogP 5.36, HBA 4, HBD 1, PSA 39.08, QED 0.58
Compound (SMILES): Clc1ccc(OCc2nc3ccccc3n2CCCC2CCNCC2)cc1
InChIKey: STOCCRAFAIUTRW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards human neuropeptide Y receptor type 1, determined by measuring its ability to displace [125]peptide YY
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 383.92, ALogP 5.05, HBA 4, HBD 1, PSA 39.08, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: JWYUBODPEUBFLH-FSTMKDAKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity to the human alpha-2A adrenergic receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2ncncc2C1
InChIKey: UYAJEEPVQYLWDN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the ability to displace [125I]iodosulpiride from human cloned Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 442.61, ALogP 4.92, HBA 4, HBD 1, PSA 58.12, QED 0.45
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2nc(C(C)(C)C)ncc2C1
InChIKey: KWNJMHODRWLBPT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the ability to displace [125I]iodosulpiride from human cloned Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 498.72, ALogP 6.22, HBA 4, HBD 1, PSA 58.12, QED 0.34
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: QFAYCLRYZRQACH-XMMPIXPASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 486.54, ALogP 4.12, HBA 3, HBD 3, PSA 73.47, QED 0.52
Compound (SMILES): O=C1NC=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)N1
InChIKey: PCFUZJJFXKXNPC-HSZRJFAPSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 472.51, ALogP 3.73, HBA 3, HBD 3, PSA 73.47, QED 0.54
Compound (SMILES): Cc1c(-c2ccccc2)nc(O)n1C1CCN(Cc2cccc(C#N)c2)CC1
InChIKey: JLSSZJJVQVSQHQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki > 1900 nM (pChEMBL 5.7210001945495605)
Descriptors: MW 372.47, ALogP 4.27, HBA 5, HBD 1, PSA 65.08, QED 0.74
Compound (SMILES): Clc1ccc(OCc2nc3c(OCCC4CCCNC4)cccc3n2CCCC2CCCNC2)cc1
InChIKey: ZJNOPNNJFLEQBQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards human neuropeptide Y receptor type 1, determined by measuring its ability to displace [125]peptide YY
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 511.11, ALogP 5.82, HBA 6, HBD 2, PSA 60.34, QED 0.34
Compound (SMILES): COc1cccc(CN2CCC(n3c(O)nc(-c4ccccc4)c3C)CC2)c1
InChIKey: SVAAEZGFWVDPDN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 377.49, ALogP 4.41, HBA 5, HBD 1, PSA 50.52, QED 0.72
Compound (SMILES): COc1cccnc1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: KFNKHVGWGQDFPY-CUNXSJBXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 592.5, ALogP 4.42, HBA 6, HBD 2, PSA 125.9, QED 0.38
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: NYEPXWPYFSDIDX-GOTSBHOMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 607.51, ALogP 4.64, HBA 6, HBD 2, PSA 122.24, QED 0.34
Compound (SMILES): CC(C)CNC(=O)CNC(=O)[C@@H](C)CC(O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C
InChIKey: JDTKSRJHALHMDY-QOSKVWGGSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 498.71, ALogP 1.98, HBA 5, HBD 5, PSA 136.63, QED 0.22
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3cccc(C#N)c3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: XXMAAHCJSQLUJD-LSYYVWMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 586.5, ALogP 4.89, HBA 5, HBD 2, PSA 127.57, QED 0.39
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)OC)C(C)(C)C
InChIKey: YAANGPJSXAUZAT-VXGBXAGGSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 316.4, ALogP 1.34, HBA 5, HBD 2, PSA 95.94, QED 0.29
Compound (SMILES): Cc1cccc(CN2CCC(n3c(O)nc(-c4ccccc4)c3C)CC2)c1
InChIKey: RUCVLTFMJJZXOA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 361.49, ALogP 4.71, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)NCCN(CC)CC)C1
InChIKey: CELTZHHYEWEYBB-YTTGMZPUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 606.86, ALogP 6.19, HBA 4, HBD 1, PSA 79.44, QED 0.23
Compound (SMILES): COCC1=C(C(=O)NCCCN2CCC(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: LPFHZQURBIZPDW-AREMUKBSSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 523.58, ALogP 3.48, HBA 5, HBD 3, PSA 106.49, QED 0.44
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N(C)C
InChIKey: WYRIJXVSXCBBBR-WBVHZDCISA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.9, ALogP 2.11, HBA 4, HBD 2, PSA 89.95, QED 0.34