lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)(C)C2
InChIKey: YNVPABOAOPXBNC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: In vitro inhibition of dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 312.42, ALogP 2.9, HBA 5, HBD 2, PSA 87.05, QED 0.91
Compound (SMILES): C=CCOc1ccc(Cc2cnc(N)nc2N)cc1CC=C
InChIKey: DOWNVWLVOGCOPA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: In vitro inhibition of Escherichia coli dihydrofolate reductase.
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 296.37, ALogP 2.53, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): C=CCc1cc(Cc2cnc(N)nc2N)cc(CC=C)c1OC
InChIKey: JBPOEAXDLNNAQQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: In vitro inhibition of Escherichia coli dihydrofolate reductase.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 310.4, ALogP 2.7, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): C=CCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1OC
InChIKey: VSESKFNACWACPG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: In vitro inhibition of Escherichia coli dihydrofolate reductase.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 312.42, ALogP 2.92, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: NMLUOJBSAYAYEM-QALMDFCDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity using guinea pig brain membrane preparations, towards Opioid receptor mu 1 using [3H]- DAMGO as radioligand
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 368.48, ALogP 3.82, HBA 4, HBD 1, PSA 54.56, QED 0.51
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-QVRQZEMUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity using guinea pig brain membrane preparations, towards Opioid receptor mu 1 using [3H]- DAMGO as radioligand
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): CC1(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CCN(C(=O)C2CCCCC2)CC1
InChIKey: UYDAMKBCPBYUNY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 459.68, ALogP 6.25, HBA 3, HBD 0, PSA 26.79, QED 0.53
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)c(OC)c1
InChIKey: SSFSCIRMLOMJJF-UXBLZVDNSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin
Measurement: IC50 = 4.72 nM (pChEMBL 8.329999923706055)
Descriptors: MW 336.31, ALogP 4.62, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): CC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCCc1c[nH]c2ccccc12
InChIKey: FHDWPVYJLZZWDV-DEOSSOPVSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 446.55, ALogP 4.3, HBA 3, HBD 4, PSA 99.01, QED 0.31
Compound (SMILES): COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(C)C
InChIKey: TXYRPRLAONROJE-HNNXBMFYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.39, ALogP 2.21, HBA 3, HBD 3, PSA 83.22, QED 0.76
Compound (SMILES): CC(C)CC(CCS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZJBBYYQARRSLGN-RUINGEJQSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of putative Endothelin-converting enzyme partially purified from rabbit lung membranes
Measurement: IC50 >> 100000 nM (pChEMBL 4)
Descriptors: MW 362.5, ALogP 3.26, HBA 3, HBD 4, PSA 82.19, QED 0.52
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)OCc1ccccc1
InChIKey: MRSHORXGEBWDRC-PMACEKPBSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of putative Endothelin-converting enzyme partially purified from rabbit lung membranes
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 455.54, ALogP 2.59, HBA 6, HBD 4, PSA 109.52, QED 0.29
Compound (SMILES): COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(C)C
InChIKey: KFPUGYBXXFAIQK-INIZCTEOSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 2.6, HBA 3, HBD 3, PSA 83.22, QED 0.73
Compound (SMILES): NCCCN(CCCCN(CCCN)Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1
InChIKey: YUBNTJNBSLKLOF-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Compound was evaluated for the competitive inhibition of trypanothione reduction by recombinant Trypanothione reductase from Trypanosoma cruzi
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 482.72, ALogP 5.78, HBA 4, HBD 2, PSA 58.52, QED 0.21
Compound (SMILES): Cc1cc(N2CCNCC2)c2occc2c1
InChIKey: RZCOVSSGXJLXPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]2-(di-N-propylamino)-8-hydroxytetralin from central 5-hydroxytryptamine 1A receptor recognition sites in rat frontal cortex homogenates.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 216.28, ALogP 2.15, HBA 3, HBD 1, PSA 28.41, QED 0.79
Compound (SMILES): COc1ccc(N2CCNCC2)c2occc12
InChIKey: RXAVZKRLJGNHLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]2-(di-N-propylamino)-8-hydroxytetralin from central 5-hydroxytryptamine 1A receptor recognition sites in rat frontal cortex homogenates.
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 232.28, ALogP 1.85, HBA 4, HBD 1, PSA 37.64, QED 0.86
Compound (SMILES): Fc1ccc(N2CCNCC2)c2occc12
InChIKey: MODUIOBTCPFFSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]2-(di-N-propylamino)-8-hydroxytetralin from central 5-hydroxytryptamine 1A receptor recognition sites in rat frontal cortex homogenates.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 220.25, ALogP 1.98, HBA 3, HBD 1, PSA 28.41, QED 0.8
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccccc1C(F)(F)F
InChIKey: PYCDOKPMZKGKJH-CMDGGOBGSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibitory concentration required to produce 50% inhibition of the response was determined; range-0.150.47 uM
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 366.33, ALogP 4.63, HBA 4, HBD 0, PSA 44.76, QED 0.55
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(F)cc2)cc(OC)c1OC
InChIKey: WXPAWDMWSJYTRJ-RUDMXATFSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibitory concentration required to produce 50% inhibition of the response was determined
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 316.33, ALogP 3.75, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCCc1c[nH]c2ccccc12
InChIKey: TZVYVTJQPZXCJJ-VWLOTQADSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 460.58, ALogP 4.69, HBA 3, HBD 4, PSA 99.01, QED 0.28
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC(C)C
InChIKey: KJIOXMDZHQAFNH-IBGZPJMESA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 3.62, HBA 3, HBD 3, PSA 83.22, QED 0.63
Compound (SMILES): CC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC(C)C
InChIKey: OUJKJUKCMDABCX-SFHVURJKSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.47, ALogP 3.23, HBA 3, HBD 3, PSA 83.22, QED 0.68
Compound (SMILES): CC(C)CC(CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZWRRMDJGTFYWGL-INSVYWFGSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of putative Endothelin-converting enzyme partially purified from rabbit lung membranes
Measurement: IC50 >> 100000 nM (pChEMBL 4)
Descriptors: MW 375.43, ALogP 1.84, HBA 4, HBD 5, PSA 131.52, QED 0.34
Compound (SMILES): O=S(=O)(CC1(O)CCN(CCc2c[nH]c3ccc(F)cc23)CC1)c1ccccc1
InChIKey: KVZKJNCSOPEZHH-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity by displacement of radiolabeled GR-100679 from Tachykinin receptor 2 from homogenized rat colon
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 416.52, ALogP 3.15, HBA 4, HBD 2, PSA 73.4, QED 0.65
Compound (SMILES): NCCCN(CCCCN(CCCN)CCCc1ccccc1)CCCc1ccccc1
InChIKey: YUQMYWBOSYVNIO-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei TryR assessed as inhibition constant
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 438.7, ALogP 4.33, HBA 4, HBD 2, PSA 58.52, QED 0.32
Compound (SMILES): c1ccc2cc(CNCCCCNCCCNCc3ccc4ccccc4c3)ccc2c1
InChIKey: WBEZSFOTIHPSFT-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TryR assessed as inhibition constant
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 425.62, ALogP 5.63, HBA 3, HBD 3, PSA 36.09, QED 0.24
Compound (SMILES): CC1(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: CWHJFZWERDLNIU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 503.69, ALogP 7.14, HBA 3, HBD 0, PSA 26.79, QED 0.29
Compound (SMILES): C=CC[N+](C)(C)c1cccc(OC(C)=O)c1.[Br-]
InChIKey: ZAFQOEGFQMYRLC-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 220.29, ALogP 2.36, HBA 2, HBD 0, PSA 26.3, QED 0.34
Compound (SMILES): C/C=C/C(=O)OCC1=CCCCC1=O
InChIKey: IQAJMALOOLNRLN-GORDUTHDSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibitory concentration against GSTP1-1 over-expressed in MCF7wt cells
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 194.23, ALogP 1.79, HBA 3, HBD 0, PSA 43.37, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1CC(=O)[C@H](CC(C)C)CN1CC2
InChIKey: MKJIEFSOBYUXJB-GDBMZVCRSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting
Measurement: Ki = 4.47 nM (pChEMBL 8.350000381469727)
Descriptors: MW 317.43, ALogP 3.24, HBA 4, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1C[C@](C)(O)[C@H](CC(C)C)CN1CC2
InChIKey: YAAPCPQDGSHWSB-MDYRTPRTSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: In vitro inhibition of [3H]- Methoxytetrabenazine binding to rat brain vesicular monoamine transporter 2 (VMAT2)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 333.47, ALogP 3.42, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): CC(=O)N(O)C(C)c1ccc(OCc2c(C)cc(C)cc2C)cc1
InChIKey: JYWHBNWBQBMIKI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase from RBL-1 cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 327.42, ALogP 4.49, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCc1cccnc1)NC(=O)C(C)(C)C
InChIKey: ZKURPKLWOWWVHK-OJVAVJBQSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibitory concentration against the membrane neutral magnesium-dependent Sphingomyelinase (N-SMase) using rat brain microsomes as the enzyme source
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 517.76, ALogP 6.46, HBA 5, HBD 3, PSA 100.55, QED 0.14
Compound (SMILES): CCCCCNC(=O)N(O)C(C)c1cc2ccccc2s1
InChIKey: PMIIGMLEGJLAED-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 306.43, ALogP 4.55, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): CCCCNC(=O)N(O)C(C)c1cc2ccccc2s1
InChIKey: DIKUZHBWLHPFRD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 292.4, ALogP 4.16, HBA 3, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): NC(=O)N(O)CC1CCC1
InChIKey: VICYWDUJCXUQSR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 144.17, ALogP 0.56, HBA 2, HBD 2, PSA 66.56, QED 0.44
Compound (SMILES): CCC#CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: IYWDAKBOEQTXJL-SFYZADRCSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 213.23, ALogP 0.29, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): C#CC[C@@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: LRUYIRXPCIHVCY-WDSKDSINSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 185.18, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): CC(C)C(=O)Nc1cccc(N2CCN(CCCN3C(=O)C4CCCCN4C3=O)CC2)c1
InChIKey: IKCQRAAEOYJOJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 441.58, ALogP 2.61, HBA 5, HBD 1, PSA 76.2, QED 0.66
Compound (SMILES): N#Cc1ccccc1N1CCN(CCCN2C(=O)C3CCCCN3C2=O)CC1
InChIKey: YVFNJZZFQCCZJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 381.48, ALogP 1.89, HBA 5, HBD 0, PSA 70.89, QED 0.73
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCC(c1ccc(F)cc1)c1ccccn1
InChIKey: KZZIVOLMJPSDEP-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 380.47, ALogP 3.21, HBA 3, HBD 4, PSA 89.48, QED 0.26
Compound (SMILES): CCCCOc1ccc(CN(O)C(C)=O)cc1
InChIKey: BCHXYFXDCYEGIJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase from RBL-1 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 237.3, ALogP 2.6, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): N/C(=N\CCC(c1ccc(O)cc1)c1ccccn1)NCCCc1c[nH]cn1
InChIKey: PURJINCZJZSCOZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor against histamine in isolated ileum of guinea pig
Measurement: Kd = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 378.48, ALogP 2.57, HBA 4, HBD 4, PSA 112.21, QED 0.26
Compound (SMILES): CCCCOc1ccccc1N1CCN(CCCN2C(=O)C3CCCN3C2=O)CC1
InChIKey: RNPHRMMNLKJVFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.55, ALogP 2.8, HBA 5, HBD 0, PSA 56.33, QED 0.46
Compound (SMILES): NC(N)=NCC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CCCNC1=O
InChIKey: KWGUJHWVTUTXTJ-HEPCJBHQSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 840.04, ALogP 0.75, HBA 8, HBD 9, PSA 272.02, QED 0.1
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(Cc3ccc(F)cc3)cs2)cc1
InChIKey: VAECPRPRNRFWCH-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity (measured using [125I]iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 588.73, ALogP 5.6, HBA 7, HBD 3, PSA 104.21, QED 0.16
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccccn3)cs2)cc1
InChIKey: OPZGSCRXDKKBJQ-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulated increase in cAMP in CHO cells expressing human beta-3 receptor
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 557.7, ALogP 4.93, HBA 8, HBD 3, PSA 117.1, QED 0.2
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cccnc3)cs2)cc1
InChIKey: BUWGPRARTGCDQE-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulated increase in cAMP in CHO cells expressing human beta-3 receptor
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 557.7, ALogP 4.93, HBA 8, HBD 3, PSA 117.1, QED 0.2
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc4ncccc4c3)cs2)cc1
InChIKey: ULQMQENCVAWTGX-YTTGMZPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulated increase in cAMP in CHO cells expressing human beta-3 receptor
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 607.76, ALogP 6.09, HBA 8, HBD 3, PSA 117.1, QED 0.15
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]c2ccccc12)OCCc1c[nH]c2ccccc12
InChIKey: WCCUPZWYQWXBDQ-PMERELPUSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 533.63, ALogP 5.37, HBA 3, HBD 5, PSA 114.8, QED 0.16
Compound (SMILES): Nc1cccc(N2CCN(CCCCN3C(=O)C4CCCCN4C3=O)CC2)c1
InChIKey: UEPOEHSHXXORFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 385.51, ALogP 1.99, HBA 5, HBD 1, PSA 73.12, QED 0.46
Compound (SMILES): NCCCCOC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: FBJCBOPNWSSQBZ-DEOSSOPVSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 461.57, ALogP 3.38, HBA 4, HBD 5, PSA 125.03, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: QSPHJSYDRTUERE-GHMZBOCLSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 361.23, ALogP 3.83, HBA 4, HBD 3, PSA 87.66, QED 0.75
Compound (SMILES): CC(C)c1ccc(/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O)cc1
InChIKey: YDWWWOXVUBQVKL-RYIMYRPNSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 305.37, ALogP 2.72, HBA 3, HBD 3, PSA 100.62, QED 0.69
Compound (SMILES): CC#CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: RURDTGGAGZMWHQ-RQJHMYQMSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 199.21, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): O=C(Cc1cccs1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: XQHVWRJSTNARSC-QWHCGFSZSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 385.27, ALogP 3.72, HBA 4, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): COc1c(C(C)N(O)C(N)=O)sc2ccccc12
InChIKey: QCJLSLKIBCZLRS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 266.32, ALogP 2.74, HBA 4, HBD 2, PSA 75.79, QED 0.66
Compound (SMILES): CC(c1ccc(OCCc2ccccc2)cc1)N(O)C(N)=O
InChIKey: PDWMBDDSQGRELI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 300.36, ALogP 3.14, HBA 3, HBD 2, PSA 75.79, QED 0.64
Compound (SMILES): CC(C#Cc1cc2ccccc2s1)N(O)C(N)=O
InChIKey: PPJZCMLEPFBYLK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 260.32, ALogP 2.41, HBA 3, HBD 2, PSA 66.56, QED 0.47
Compound (SMILES): CC(C#Cc1ccco1)N(O)C(N)=O
InChIKey: XNZJITNOOLAVMB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 194.19, ALogP 0.79, HBA 3, HBD 2, PSA 79.7, QED 0.39
Compound (SMILES): CC(C#Cc1ccoc1)N(O)C(N)=O
InChIKey: WSEQBYXQIRVWSS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 194.19, ALogP 0.79, HBA 3, HBD 2, PSA 79.7, QED 0.39
Compound (SMILES): CCC(=O)O[C@]1(c2ccccc2)CCN(CCCC(=O)c2ccc(F)cc2)C[C@H]1C
InChIKey: REXOMGWVBIKJKZ-KBMIEXCESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Opioid activity in terms of inhibition of [3H]dihydromorphine binding to Opioid receptor mu 1 in rat brain membrane.
Measurement: IC50 = 1789 nM (pChEMBL 5.75)
Descriptors: MW 411.52, ALogP 4.98, HBA 4, HBD 0, PSA 46.61, QED 0.45
Compound (SMILES): C#CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: LRUYIRXPCIHVCY-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 185.18, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): C/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: SEHOBMVXPBLACF-DIZYNNQWSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 201.22, ALogP 0.46, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(O)cc3)cs2)cc1
InChIKey: HSXQLHRZQNXUMP-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulated increase in cAMP in CHO cells expressing human beta-3 receptor
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 572.71, ALogP 5.24, HBA 8, HBD 4, PSA 124.44, QED 0.16
Compound (SMILES): CC(C)(C)c1ccc(-c2csc(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)n2)cc1
InChIKey: HOQQTCAAVAEYCQ-YTTGMZPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulated increase in cAMP in CHO cells expressing human beta-3 receptor
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 612.82, ALogP 6.84, HBA 7, HBD 3, PSA 104.21, QED 0.14
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CC(=O)N3CCCC3C2=O)CC1
InChIKey: PXWDTKCHRUMJRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.52, ALogP 1.43, HBA 5, HBD 0, PSA 56.33, QED 0.65
Compound (SMILES): CNC(=O)N(O)C(C)c1cc2ccccc2s1
InChIKey: MOWYMDVLTLHNSE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 250.32, ALogP 2.99, HBA 3, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): CC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1c[nH]cn1
InChIKey: ZOZQNPGFVPMJCS-SFHVURJKSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 2.5, HBA 4, HBD 4, PSA 111.9, QED 0.48
Compound (SMILES): CCCNC(=O)c1ccccc1N1CCN(CCCCN2C(=O)C3CCCCN3C2=O)CC1
InChIKey: MAPLINZMAAZKRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 455.6, ALogP 2.55, HBA 5, HBD 1, PSA 76.2, QED 0.46
Compound (SMILES): CC(c1cc2ccccc2s1)N(O)C=O
InChIKey: YBBCKUHJPVFIJV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 221.28, ALogP 2.81, HBA 3, HBD 1, PSA 40.54, QED 0.49
Compound (SMILES): CC(C1CC1c1cccc(Oc2ccccc2)c1)N(O)C(N)=O
InChIKey: BCJCCNIZEFOXNR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 312.37, ALogP 3.74, HBA 3, HBD 2, PSA 75.79, QED 0.65
Compound (SMILES): NC(=O)N(O)CC1CC1c1cccc(Oc2ccccc2)c1
InChIKey: AJDDOLKPLBPTIM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 298.34, ALogP 3.35, HBA 3, HBD 2, PSA 75.79, QED 0.66
Compound (SMILES): O=C(O)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: MHOAWSFMPMAKIO-NRFANRHFSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 448.48, ALogP 2.73, HBA 4, HBD 5, PSA 136.31, QED 0.27
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1c[nH]cn1
InChIKey: XMLFNBQRGLNRSH-IBGZPJMESA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 397.48, ALogP 2.89, HBA 4, HBD 4, PSA 111.9, QED 0.44
Compound (SMILES): O=C(N[C@@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21)c1ccccc1
InChIKey: SIFKDUJBOXTKPK-ZIAGYGMSSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 365.22, ALogP 3.73, HBA 3, HBD 3, PSA 78.43, QED 0.77
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(CCCC3CCCC3)cs2)cc1
InChIKey: BPQOOUVCSNMRHV-HKBQPEDESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulated increase in cAMP in CHO cells expressing human beta-3 receptor
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 590.81, ALogP 6.38, HBA 7, HBD 3, PSA 104.21, QED 0.15
Compound (SMILES): CCCCCCCCc1csc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)n1
InChIKey: FKDJBADMHRTTEX-HKBQPEDESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulated increase in cAMP in CHO cells expressing human beta-3 receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 592.83, ALogP 6.77, HBA 7, HBD 3, PSA 104.21, QED 0.12
Compound (SMILES): COc1ccc(-c2ccc(C(C)N(O)C(N)=O)cc2)cc1
InChIKey: GNFYJSQVNLYTAF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 286.33, ALogP 3.19, HBA 3, HBD 2, PSA 75.79, QED 0.67
Compound (SMILES): CC(c1cc2ccccc2s1)N(O)C(=O)N(C)C
InChIKey: IULSACVIPGNTQW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 264.35, ALogP 3.34, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): C=CCNC(=O)N(O)C(C)c1cc2ccccc2s1
InChIKey: WOKWXTYCGSIEJW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 276.36, ALogP 3.55, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): CCNC(=O)N(O)C(C)c1cc2ccccc2s1
InChIKey: QECDFJOPYQTXGU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 264.35, ALogP 3.38, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): N[C@@H](C[C@@H](CCCc1ccccc1)C(=O)O)C(=O)O
InChIKey: WXUSMGPIDBQKHZ-NEPJUHHUSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 265.31, ALogP 1.51, HBA 3, HBD 3, PSA 100.62, QED 0.66
Compound (SMILES): CC/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: XSRXVSSLMORSDB-ZGNIKFQOSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 215.25, ALogP 0.85, HBA 3, HBD 3, PSA 100.62, QED 0.55
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)C(CO)C1
InChIKey: MVNHJEXPDKVMJY-YUZLPWPTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 binding to dopamine transporter from rat striatal membranes
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 239.75, ALogP 2.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: JRURYQJSLYLRLN-BJMVGYQFSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Catechol O-methyltransferase activity in rat brain
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 305.29, ALogP 1.78, HBA 6, HBD 2, PSA 127.7, QED 0.28
Compound (SMILES): CC(c1cc2ccccc2s1)N(O)C(=O)NN
InChIKey: ZQRTVDXVQROTNB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 251.31, ALogP 2.24, HBA 4, HBD 3, PSA 78.59, QED 0.33
Compound (SMILES): CC(c1cc2ccccc2s1)N(O)C(=O)NC(N)=O
InChIKey: RCIYUTKLDFTMBL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 279.32, ALogP 2.44, HBA 4, HBD 3, PSA 95.66, QED 0.58
Compound (SMILES): Oc1ccc([C@H]2N=CN[C@H]2c2c(Cl)cc(O)cc2Cl)c(Cl)c1
InChIKey: ZGYGDLBCSDNAFX-CABCVRRESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Concentration required to activate luciferase expression in MCF-7-2a cells
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 357.62, ALogP 4.47, HBA 4, HBD 3, PSA 64.85, QED 0.74
Compound (SMILES): CC(C#Cc1cccc(Oc2ccc(F)cc2)c1)N(O)C(N)=O
InChIKey: MWXPQCKCKPYBDR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 314.32, ALogP 3.13, HBA 3, HBD 2, PSA 75.79, QED 0.52
Compound (SMILES): C/C=C\C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: SEHOBMVXPBLACF-SUPXCHNOSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 201.22, ALogP 0.46, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: GFBRQRSYEDUWJZ-XIFFEERXSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulated increase in cAMP in CHO cells expressing human beta-3 receptor
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 606.77, ALogP 6.69, HBA 7, HBD 3, PSA 104.21, QED 0.14
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(Cc3ccc4ccccc4c3)cs2)cc1
InChIKey: ADOUHIKUSVYGDB-UMSFTDKQSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulated increase in cAMP in CHO cells expressing human beta-3 receptor
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 620.8, ALogP 6.62, HBA 7, HBD 3, PSA 104.21, QED 0.13
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(CCc3ccccc3)cs2)cc1
InChIKey: KNIUEVGRHZOFBO-HKBQPEDESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulated increase in cAMP in CHO cells expressing human beta-3 receptor
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 584.77, ALogP 5.66, HBA 7, HBD 3, PSA 104.21, QED 0.15
Compound (SMILES): CC(C1CC1c1ccoc1)N(O)C(N)=O
InChIKey: CAYYONYYUDGTAJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 210.23, ALogP 1.54, HBA 3, HBD 2, PSA 79.7, QED 0.59
Compound (SMILES): C=C(Cl)C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: YGEYFVSHLFSOFT-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 1464 nM (pChEMBL 5.829999923706055)
Descriptors: MW 221.64, ALogP 0.63, HBA 3, HBD 3, PSA 100.62, QED 0.61
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCC(c1ccccn1)c1ccccc1Cl
InChIKey: NGCWRJSBWWJCRH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor against histamine in isolated ileum of guinea pig.
Measurement: Kd = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 396.93, ALogP 3.73, HBA 3, HBD 4, PSA 89.48, QED 0.25
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)C
InChIKey: ZKVZKWOGOGIJJU-SFHVURJKSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.47, ALogP 3.38, HBA 3, HBD 3, PSA 83.22, QED 0.68
Compound (SMILES): O=C(Cc1ccsc1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: RGNRIMFSKMOPJP-QWHCGFSZSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 385.27, ALogP 3.72, HBA 4, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): O=C(N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21)c1ccncc1
InChIKey: OHISFQIMSUZDPS-QWHCGFSZSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.2, ALogP 3.13, HBA 4, HBD 3, PSA 91.32, QED 0.78
Compound (SMILES): O=C(N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21)c1ccco1
InChIKey: DPJYWYRNTXJFCU-WDEREUQCSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 355.18, ALogP 3.33, HBA 4, HBD 3, PSA 91.57, QED 0.79
Compound (SMILES): O=C(CC1CCCCC1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: AYWGNPUJWNXZNH-LSDHHAIUSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 385.29, ALogP 4.39, HBA 3, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): CC(c1ccc(Br)cc1)N(O)C(N)=O
InChIKey: SUDYOMXDYZZOTH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 259.1, ALogP 2.28, HBA 2, HBD 2, PSA 66.56, QED 0.63
Compound (SMILES): CC(c1ccc(-c2ccccc2)cc1)N(O)C(N)=O
InChIKey: ULSOEBPDGJHRSW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 256.31, ALogP 3.18, HBA 2, HBD 2, PSA 66.56, QED 0.65
Compound (SMILES): Cc1ccc(C(C)N(O)C(N)=O)cc1
InChIKey: XCVNSBXGQHHVLM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 194.23, ALogP 1.83, HBA 2, HBD 2, PSA 66.56, QED 0.56
Compound (SMILES): CC(c1ccccc1)N(O)C(N)=O
InChIKey: LIXQVCKNGBFILF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 180.21, ALogP 1.52, HBA 2, HBD 2, PSA 66.56, QED 0.53
Compound (SMILES): CC(C#Cc1cccc(Oc2ccccc2)c1)N(O)C(N)=O
InChIKey: VHJYPHFCUXUJPI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 296.33, ALogP 2.99, HBA 3, HBD 2, PSA 75.79, QED 0.52
Compound (SMILES): NCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCCCCN
InChIKey: FSRBPFISLYFCQS-IBGZPJMESA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.53, ALogP 1.79, HBA 5, HBD 5, PSA 135.26, QED 0.32
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccc(Cl)cc1)C(=O)O)C(=O)O
InChIKey: NAVAGRCBXRSPTH-QNDCKANFSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Compound was tested for binding affinity against human Ionotropic glutamate receptor AMPA 1 in HEK293 cells using [3H]-AMPA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.74, ALogP 2.25, HBA 3, HBD 3, PSA 100.62, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCNC(=O)[C@@H](CCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: XZGOGPXRZKJHLH-AXOWIMNESA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 > 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 868.05, ALogP 0.54, HBA 8, HBD 9, PSA 275.1, QED 0.09
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCC(NC(=O)c4ccccc4)CC3)c2c1
InChIKey: SBVDIWKLOVZYPR-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity by displacement of radiolabeled GR-100679 from Tachykinin receptor 2 from homogenized rat colon
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.47, ALogP 3.48, HBA 3, HBD 2, PSA 71.92, QED 0.72
Compound (SMILES): [O-][S@+](CC1(O)CCN(CCc2c[nH]c3ccc(F)cc23)CC1)c1ccccc1
InChIKey: VWIWOPFCNLLGBQ-MUUNZHRXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity by displacement of radiolabeled GR-100679 from Tachykinin receptor 2 from homogenized rat colon
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 400.52, ALogP 3.48, HBA 3, HBD 2, PSA 62.32, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O
InChIKey: BOCUKUHCLICSIY-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Agonist activity at human GluA2(Q)i expressed in HEK293 cells assessed as enhancement of glutamate-evoked desensitized current by whole cell patch clamp method
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 389.89, ALogP 1.23, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): NCCCCN(CCCN)C(=O)OCc1ccccc1
InChIKey: ADDDUQKJZAGBIG-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TryR assessed as inhibition constant
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 279.38, ALogP 1.71, HBA 4, HBD 2, PSA 81.58, QED 0.67
Compound (SMILES): N#CC(C#N)=Cc1[nH]ccc1CN1CCN(c2ccccc2)CC1
InChIKey: JXPFVJLJUKGXQP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from the cloned human D3 dopamine receptor stably expressed in Chinese hamster ovary (CHO) cells was determined.
Measurement: Ki = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 317.4, ALogP 2.77, HBA 4, HBD 1, PSA 69.85, QED 0.88