lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](CCCNc1ccc(C(=O)O)cc1[N+](=O)[O-])C(=O)O
InChIKey: FULYHOXMRCCROA-QMMMGPOBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against isomeric form of Neuronal nitric oxide synthase measured by citrulline assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.27, ALogP 0.9, HBA 6, HBD 4, PSA 155.79, QED 0.31
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccnc1
InChIKey: SZOUSEZBVHLILP-SHGGLHHZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 8491.8 nM (pChEMBL 5.070000171661377)
Descriptors: MW 592.61, ALogP 5.34, HBA 5, HBD 0, PSA 76.57, QED 0.33
Compound (SMILES): Fc1ccc(CN(CCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CCNCC2)cc1
InChIKey: BYKVRDYRZVKOEH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [3H]-substance P displacement.
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 462.45, ALogP 6.05, HBA 2, HBD 1, PSA 15.27, QED 0.5
Compound (SMILES): O=C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1ccccc1Cl)C1CCNCC1
InChIKey: NZOFVPRTCOQCBG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [3H]-substance P displacement.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.89, ALogP 6.09, HBA 2, HBD 1, PSA 32.34, QED 0.49
Compound (SMILES): COc1ccccc1/C=C/C(=O)Oc1cccnc1C(=O)Nc1nccs1
InChIKey: VMLGKIFAJHYRQG-CMDGGOBGSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 381.41, ALogP 3.42, HBA 7, HBD 1, PSA 90.41, QED 0.52
Compound (SMILES): N[C@H](C(=O)O)[C@H]1[C@@H](CCC2c3ccccc3Oc3ccccc32)[C@@H]1C(=O)O
InChIKey: MBCWMEYAVJTLQS-FCLVOEFKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist potency against cloned Metabotropic glutamate receptor 2
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 367.4, ALogP 3.06, HBA 4, HBD 3, PSA 109.85, QED 0.72
Compound (SMILES): COc1ccc(C2=CC3(C=C2c2ccc(S(C)(=O)=O)cc2)CC3)cc1Cl
InChIKey: WLFJJROWUATIOC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 386.9, ALogP 5.01, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)cc1
InChIKey: UAGQKNVABGCDHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 354.47, ALogP 4.58, HBA 3, HBD 0, PSA 43.37, QED 0.81
Compound (SMILES): N[C@@H](CCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O
InChIKey: IVHTYHTUBNZYRI-QMMMGPOBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against isomeric form of Neuronal nitric oxide synthase measured by citrulline assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.26, ALogP 2.22, HBA 5, HBD 3, PSA 118.49, QED 0.4
Compound (SMILES): [N-]=[N+]=Nc1cc(O)cc(OC[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]2O)c1
InChIKey: QSKCWMHFLXQDGA-IINNUNJZSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Binding potency towards Prostaglandin F2 alpha receptor (competitive binding) with natural [3H]-PGF 2 alpha in ovine luteal cells (OLC)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 447.49, ALogP 3.19, HBA 7, HBD 5, PSA 176.21, QED 0.11
Compound (SMILES): CCC(=O)Oc1cccnc1C(=O)Nc1nccs1
InChIKey: YGXRHUUAHDMSSQ-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 277.31, ALogP 2.11, HBA 6, HBD 1, PSA 81.18, QED 0.87
Compound (SMILES): CN1C[C@@H]2CN(c3ccccc3)C3(CCN([C@H]4CC[C@@H]5CCCC[C@@H]5C4)CC3)[C@@H]2C1
InChIKey: OFCFSGYGIPQRRO-UEHCNWKZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of N/OFQ binding to human Orphanin FQ receptor (Nociceptin/Orphanin)
Measurement: Ki = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 407.65, ALogP 4.88, HBA 3, HBD 0, PSA 9.72, QED 0.69
Compound (SMILES): CN1C[C@@H]2CN(c3ccccc3)C3(CCN(C4CCCCCCCCC4)CC3)[C@@H]2C1
InChIKey: BKZJNLHLIQDJQK-ZEQKJWHPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of N/OFQ binding to human Orphanin FQ receptor (Nociceptin/Orphanin)
Measurement: Ki = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 409.66, ALogP 5.41, HBA 3, HBD 0, PSA 9.72, QED 0.65
Compound (SMILES): CCC1=C(C(=O)OCN(C)C)C(c2ccccc2OC)N2C=C(c3c(Cl)cccc3Cl)SC2=N1
InChIKey: KLYZZUJGFXJUMA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist potency against cloned human metabotropic glutamate receptor 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 518.47, ALogP 6.19, HBA 7, HBD 0, PSA 54.37, QED 0.32
Compound (SMILES): COc1ccc([N+](=O)[O-])c(NCCC[C@H](N)C(=O)O)c1
InChIKey: BUEROBYJLOJAKW-VIFPVBQESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of arginine to citrulline conversion by Neuronal nitric oxide synthase from rat brain
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.28, ALogP 1.21, HBA 6, HBD 3, PSA 127.72, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@@H](CCN2CCC3(CC2)C[S+]([O-])c2ccccc23)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: CBYZGFYDJQMMJL-YBXHNAATSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 349.95 nM (pChEMBL 6.460000038146973)
Descriptors: MW 621.65, ALogP 5.95, HBA 5, HBD 0, PSA 72.91, QED 0.28
Compound (SMILES): O/N=C1/c2ccccc2-c2ccc(OCCN3CCCCC3)cc21
InChIKey: RHFLZSUIVOSCKT-MRCUWXFGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for Histamine H3 receptor
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 322.41, ALogP 3.76, HBA 4, HBD 1, PSA 45.06, QED 0.59
Compound (SMILES): O=C1OC(=O)c2cccc3cccc1c23
InChIKey: GRSMWKLPSNHDHA-UHFFFAOYSA-N
Target: NAD-dependent histone deacetylase SIR2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P06700
Assay: In vitro inhibition of sirtuin 2 was evaluated using yeast whole cell lysates
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 198.18, ALogP 2.15, HBA 3, HBD 0, PSA 43.37, QED 0.48
Compound (SMILES): NC(CC1c2ccccc2Sc2ccccc21)(C(=O)O)c1ccc(C(=O)O)cc1
InChIKey: FPQARIIBDDMZEU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist potency against cloned human metabotropic glutamate receptor 1
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 405.48, ALogP 4.31, HBA 4, HBD 3, PSA 100.62, QED 0.58
Compound (SMILES): O=C(NC1CCCC1OC(=O)c1cc(O)c(-c2nnc(O)c3cccc(O)c23)c(O)c1)c1ccc(O)cc1
InChIKey: NMEBHVJGDHILBV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 517.49, ALogP 3.33, HBA 10, HBD 6, PSA 182.33, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CC3CCCN3C2)CC1
InChIKey: VHPARWYQZXICHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinities against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in rat cerebral cortex membrane
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 358.53, ALogP 2.33, HBA 5, HBD 0, PSA 22.19, QED 0.7
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3F)CCc3ccccc32)c1
InChIKey: FORSVDGRSOQXSW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 503.58, ALogP 5.03, HBA 3, HBD 4, PSA 102.57, QED 0.38
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)C1CCCCC1
InChIKey: BEJZBMDINMSNEG-FIPDIQNESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 597.67, ALogP 6.22, HBA 4, HBD 0, PSA 63.68, QED 0.34
Compound (SMILES): CCc1cccc(CC)c1N1C(=O)Cc2ccccc2C1=O
InChIKey: RXXGGIYKMYOUPC-UHFFFAOYSA-N
Target: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Puromycin sensitive aminopeptidase inhibitory activity by the use of L-Ala AMC with MOLT-4
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 293.37, ALogP 3.54, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): CN(C)C1c2ccccc2-c2ccc(OCCN3CCCCC3)cc21
InChIKey: TYVURQJNWGIBHS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for Histamine H3 receptor
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 336.48, ALogP 4.18, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): CN1C[C@@H]2CN(c3ccccc3)C3(CCN(C4CCCCCCCC4)CC3)[C@@H]2C1
InChIKey: RYDOVBNORDTWNV-RCZVLFRGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of N/OFQ binding to human Orphanin FQ receptor (Nociceptin/Orphanin)
Measurement: Ki = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 395.64, ALogP 5.02, HBA 3, HBD 0, PSA 9.72, QED 0.7
Compound (SMILES): CCN(C(=O)c1cccnc1C(=O)O)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)c1ncccc1C(=O)O)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: XBURLLYBFQQSNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 947.11
Compound (SMILES): N[C@@H](CCCNc1cc(O)ccc1[N+](=O)[O-])C(=O)O
InChIKey: PFWPKRZAPJXIFG-QMMMGPOBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of arginine to citrulline conversion by Neuronal nitric oxide synthase from rat brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.26, ALogP 0.9, HBA 6, HBD 4, PSA 138.72, QED 0.33
Compound (SMILES): COC(=O)CCc1c(O)ccc2ccccc12
InChIKey: RWFVBDRQMQIHJL-UHFFFAOYSA-N
Target: NAD-dependent histone deacetylase SIR2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P06700
Assay: In vitro inhibition of sirtuin 2 was evaluated using yeast whole cell lysates
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 230.26, ALogP 2.65, HBA 3, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): Cn1c(-c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: KDTLLXKDFVEQBB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor from rat brain membranes using [3H]PIA as radioligand
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 256.26, ALogP 0.63, HBA 5, HBD 1, PSA 72.68, QED 0.69
Compound (SMILES): O=CNc1cccnc1C(=O)Nc1nccs1
InChIKey: MQYYXMYJZFLBKW-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 248.27, ALogP 1.36, HBA 5, HBD 2, PSA 83.98, QED 0.8
Compound (SMILES): N[C@](CC1c2ccccc2Sc2ccccc21)(C(=O)O)[C@H]1C[C@@H](C(=O)O)C1
InChIKey: KXEPELZEWQYLKO-QRQYBIJMSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist potency against cloned human metabotropic glutamate receptor 1
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 383.47, ALogP 3.57, HBA 4, HBD 3, PSA 100.62, QED 0.73
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc(Cl)c1
InChIKey: QCBJDXAWTKFZMK-JEDURFTISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 626.07, ALogP 6.6, HBA 4, HBD 0, PSA 63.68, QED 0.26
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCN3CC4CCCCN4C3)CC2)c1
InChIKey: NHVXOKXLJAOMQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinities against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in rat cerebral cortex membrane
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 396.5, ALogP 3.35, HBA 4, HBD 0, PSA 12.96, QED 0.76
Compound (SMILES): Cc1cc(CCC(C)C)ccc1-c1ccsc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: WPTQKSYKUZJMAC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for binding affinity against Endothelin A receptor
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 483.45, ALogP 6.17, HBA 5, HBD 1, PSA 72.2, QED 0.44
Compound (SMILES): CCCc1ccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: RQMRNWJRXJVROO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for binding affinity against Endothelin A receptor
Measurement: IC50 = 42.85 nM (pChEMBL 7.369999885559082)
Descriptors: MW 455.4, ALogP 5.54, HBA 5, HBD 1, PSA 72.2, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(C(=O)O)n2)cc1
InChIKey: NZRRGHGVIJAYDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 349.37, ALogP 0.4, HBA 5, HBD 3, PSA 139.45, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2cccc(C(=O)O)n2)cc1
InChIKey: RPYMZKOBHFMXFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 335.34, ALogP 0.36, HBA 5, HBD 3, PSA 139.45, QED 0.72
Compound (SMILES): CCc1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIKey: HUJCZKNTSFAMTH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition constant of human leukocyte elastase.
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 414.27, ALogP 3.51, HBA 5, HBD 0, PSA 80.75, QED 0.72
Compound (SMILES): CCN(CC)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: RSDMAKAJBGXVLZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 341.46, ALogP 5.98, HBA 3, HBD 1, PSA 28.16, QED 0.45
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(NCCC[C@H](N)CO)c1
InChIKey: SSXMQVIKYJOZIK-JTQLQIEISA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of arginine to citrulline conversion by Neuronal nitric oxide synthase from rat brain
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 253.3, ALogP 1.41, HBA 5, HBD 3, PSA 101.42, QED 0.39
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(NCCCC[C@H](N)C(=O)O)c1
InChIKey: HFGRNJILQMQNQM-JTQLQIEISA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of arginine to citrulline conversion by Neuronal nitric oxide synthase from rat brain
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.31, ALogP 1.9, HBA 5, HBD 3, PSA 118.49, QED 0.38
Compound (SMILES): O=C1CCc2c(ccc3c4c(ccc23)OC(=O)CC4)O1
InChIKey: UMPNPQVVDMMBQI-UHFFFAOYSA-N
Target: NAD-dependent histone deacetylase SIR2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P06700
Assay: In vitro inhibition of sirtuin 2 was evaluated using yeast whole cell lysates
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 268.27, ALogP 2.54, HBA 4, HBD 0, PSA 52.6, QED 0.54
Compound (SMILES): CC(/C=C/CC1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCCC1)=C\C(=O)O
InChIKey: MVHCRCMICHWUMR-JUMSSORRSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation in CV-1 cells expressing human Retinoid X receptor RXR-alpha
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 380.57, ALogP 6.82, HBA 1, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): CC(/C=C/CC1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: QCNVQJSKAXKQEF-ZFKNLEDPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation in CV-1 cells expressing human Retinoid X receptor RXR-alpha
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 366.55, ALogP 6.35, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCCOCCOCCCCCCC[C@H](COP(=O)(O)OC)NC(C)=O
InChIKey: WQVSOYAXBNEARQ-SSEXGKCCSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Phospholipase A2 inhibition using mixed micelles pH-stat assay and 14 kDa-Phospholipase A2 from Naja mossambica mossambica
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 579.8, ALogP 8.11, HBA 6, HBD 2, PSA 103.32, QED 0.06
Compound (SMILES): CC(C)COC(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: ZQXDSFJLWUTJIJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 320.37, ALogP 2.99, HBA 6, HBD 2, PSA 93.21, QED 0.88
Compound (SMILES): CS(=O)(=O)Nc1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: KWJACKKGBNJDEP-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 570.58, ALogP 2.62, HBA 10, HBD 6, PSA 199.56, QED 0.17
Compound (SMILES): O=C(NC1CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2NS(=O)(=O)C(F)(F)F)c(O)c1)c1ccc(O)cc1
InChIKey: DCDVPUXSYIJFEH-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 624.55, ALogP 3.51, HBA 10, HBD 6, PSA 199.56, QED 0.16
Compound (SMILES): O=C(O)COc1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: FSPDDRAYNYPNIF-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 551.5, ALogP 2.71, HBA 10, HBD 6, PSA 199.92, QED 0.17
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NCQZTUCLQGWATO-JEDURFTISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 626.07, ALogP 6.6, HBA 4, HBD 0, PSA 63.68, QED 0.26
Compound (SMILES): NC1=NC(CC[N+](=O)[O-])COCC1
InChIKey: BWBBVEBIAZILKQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of inducible nitric oxide synthase
Measurement: IC50 = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 187.2, ALogP -0.2, HBA 5, HBD 1, PSA 90.75, QED 0.49
Compound (SMILES): NC1=NC(CC[N+](=O)[O-])CCCC1
InChIKey: ILALABPIKINZAM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of inducible nitric oxide synthase
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 185.23, ALogP 0.95, HBA 4, HBD 1, PSA 81.52, QED 0.52
Compound (SMILES): Cc1cc(CC(C)C)ccc1-c1ccsc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: AWUGISSFNNESFD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for binding affinity against Endothelin A receptor
Measurement: IC50 = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 469.43, ALogP 5.78, HBA 5, HBD 1, PSA 72.2, QED 0.5
Compound (SMILES): Cc1noc(NS(=O)(=O)c2sccc2-c2ccc(CCC(C)C)cc2)c1Br
InChIKey: ZEXCTKKHUJWXNG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for binding affinity against Endothelin A receptor
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 469.43, ALogP 5.86, HBA 5, HBD 1, PSA 72.2, QED 0.47
Compound (SMILES): Cc1ccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: RAYIQSXQPBGDMP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for binding affinity against Endothelin A receptor
Measurement: IC50 = 100.2 nM (pChEMBL 7)
Descriptors: MW 427.35, ALogP 4.89, HBA 5, HBD 1, PSA 72.2, QED 0.64
Compound (SMILES): CCCCc1ccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: KOUFSJACWKYFBC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for binding affinity against Endothelin A receptor
Measurement: IC50 = 159.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 455.4, ALogP 5.62, HBA 5, HBD 1, PSA 72.2, QED 0.5
Compound (SMILES): CC(C)(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIKey: BVLQJXMZYHTYNI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition constant of human leukocyte elastase.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 442.32, ALogP 4.25, HBA 5, HBD 0, PSA 80.75, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)cc1
InChIKey: HOBRRNNPZQBPKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 317.33, ALogP 0.53, HBA 5, HBD 1, PSA 110.43, QED 0.83
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(NCCCCN)c1
InChIKey: ANIBJVLRYPKMKX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of arginine to citrulline conversion by Neuronal nitric oxide synthase from rat brain
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 223.28, ALogP 2.05, HBA 4, HBD 2, PSA 81.19, QED 0.44
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(NCC[C@H](N)C(=O)O)c1
InChIKey: UMVISFHDEGYFMH-QMMMGPOBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of arginine to citrulline conversion by Neuronal nitric oxide synthase from rat brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.26, ALogP 1.12, HBA 5, HBD 3, PSA 118.49, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(CCONC(=O)c2cccc(C(=O)O)n2)cc1
InChIKey: SLYWIOIBRCGLNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 365.37, ALogP 0.33, HBA 6, HBD 3, PSA 148.68, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CONC(=O)c2cccc(C(=O)O)n2)cc1
InChIKey: RTGZVUVCMOWLGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 351.34, ALogP 0.29, HBA 6, HBD 3, PSA 148.68, QED 0.63
Compound (SMILES): [N-]=[N+]=Nc1ccc(CC[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]2O)c(O)c1
InChIKey: OIIBJRRMFXGDNC-SLVAOXGGSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Binding potency towards Prostaglandin F2 alpha receptor (competitive binding) with natural [3H]-PGF 2 alpha in ovine luteal cells (OLC)
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 445.52, ALogP 3.74, HBA 6, HBD 5, PSA 166.98, QED 0.11
Compound (SMILES): OC1c2ccccc2-c2ccc(OCCN3CCCCC3)cc21
InChIKey: ILPZBTAABNXWQE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for Histamine H3 receptor
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 309.41, ALogP 3.61, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): NC1=NCCSCC1
InChIKey: VXILVSMPTBRDEC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of inducible nitric oxide synthase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 130.22, ALogP 0.48, HBA 3, HBD 1, PSA 38.38, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: QAVMBNFNRRNITG-KBPBESRZSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Compound was tested for inhibitory activity against recombinant human Calpain 1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 324.4, ALogP 0.34, HBA 4, HBD 1, PSA 83.55, QED 0.76
Compound (SMILES): Cc1noc(NS(=O)(=O)c2sccc2-c2ccc(CC(C)C)cc2)c1Br
InChIKey: ISOVASWMWBKCEN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for binding affinity against Endothelin A receptor
Measurement: IC50 = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 455.4, ALogP 5.47, HBA 5, HBD 1, PSA 72.2, QED 0.53
Compound (SMILES): O=C(O)/C=C/c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccccc1
InChIKey: ZJLFOOWTDISDIO-ZRDIBKRKSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was tested for binding affinity against human neutrophil LTB4 (leukotriene) receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 460.38, ALogP 6.4, HBA 4, HBD 1, PSA 59.42, QED 0.3
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cc(-c3ccccc3)cs2)c1Br
InChIKey: NXWRCHOPXGTIMB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for binding affinity against Endothelin A receptor
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 399.29, ALogP 4.27, HBA 5, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): CCCc1c(OCCCOc2cc(O)c(C(C)=O)cc2CC)ccc2c1OC(C(=O)O)CC2
InChIKey: XVOIIUGMYVACGS-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was tested for inhibitory activity against human neutrophil LTB4 receptor binding
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 456.54, ALogP 4.74, HBA 6, HBD 2, PSA 102.29, QED 0.37
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCN(CCCNc4c5ccc(Cl)cc5nc5ccc(OC)cc45)CC3)c2c1
InChIKey: GUTKNTSGEOMFPZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 683.68, ALogP 8.34, HBA 8, HBD 2, PSA 74.78, QED 0.1
Compound (SMILES): N/C1=N/CCCCCC1
InChIKey: AZNNPSMXKKWOPY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 126.2, ALogP 1.31, HBA 2, HBD 1, PSA 38.38, QED 0.52
Compound (SMILES): CCC(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIKey: BPLRTQBUAKRGNY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition constant of human leukocyte elastase.
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 442.32, ALogP 4.47, HBA 5, HBD 0, PSA 80.75, QED 0.64
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC1(c2ccc(Cl)cc2)CCCC1
InChIKey: STPPVJHFCUPUSB-VQWWMEOXSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 495.11, ALogP 6.14, HBA 3, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(NN2C(=O)c3cccnc3C2=O)cc1
InChIKey: SCWCDACSVVCEME-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 318.31, ALogP 0.35, HBA 6, HBD 2, PSA 122.46, QED 0.79
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)c(Cl)c2)C[C@H]2C[C@@H](O)C1N2C
InChIKey: BGWLJJSQLYVDMU-WYXSCQSXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 344.24, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COc1ccc2ccc3c(c2c1)CCC(=O)O3
InChIKey: UEOZJWFKTYYRGN-UHFFFAOYSA-N
Target: NAD-dependent histone deacetylase SIR2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P06700
Assay: In vitro inhibition of sirtuin 2 was evaluated using yeast whole cell lysates
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 228.25, ALogP 2.7, HBA 3, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): COC(=O)CCC/C=C\C[C@@H]1C(/C=C/[C@@H](O)CCCCc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: KNPLJGMVILBNGV-FTQSZQCKSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Binding potency towards PGF-2 alpha receptor (competitive binding) with natural [3H]-PGF 2 alpha in bovine corpora lutea plasma membranes (BCLM)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.59, ALogP 3.96, HBA 5, HBD 3, PSA 86.99, QED 0.25
Compound (SMILES): N[C@@H](CCCNc1c([N+](=O)[O-])cccc1[N+](=O)[O-])C(=O)O
InChIKey: AXXNIZMBQBLCKJ-ZETCQYMHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against isomeric form of Neuronal nitric oxide synthase measured by citrulline assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 298.26, ALogP 1.11, HBA 7, HBD 3, PSA 161.63, QED 0.36
Compound (SMILES): COc1cccc2c3c(ccc12)OC(=O)CC3
InChIKey: TVWJMUQAAQLJHL-UHFFFAOYSA-N
Target: NAD-dependent histone deacetylase SIR2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P06700
Assay: In vitro inhibition of sirtuin 2 was evaluated using yeast whole cell lysates
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 228.25, ALogP 2.7, HBA 3, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIKey: KHUFHLFHOQVFGB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 223.23, ALogP 2.04, HBA 3, HBD 1, PSA 60.16, QED 0.59
Compound (SMILES): COc1ccc(/C=C/CCCCOc2cccc(OCCCCC(=O)O)c2CCC(=O)O)cc1
InChIKey: JOPSSWGWLCLPPF-RUDMXATFSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was tested for inhibitory activity against human neutrophil LTB4 receptor binding
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 470.56, ALogP 5.61, HBA 5, HBD 2, PSA 102.29, QED 0.29
Compound (SMILES): C/C=C/CC1COCCC(N)=N1
InChIKey: TVHKACZATXIHPC-NSCUHMNNSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of inducible nitric oxide synthase
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 168.24, ALogP 1.1, HBA 3, HBD 1, PSA 47.61, QED 0.63
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(NCCC[C@@H](N)C(=O)O)c1
InChIKey: VERPLHRIXBHYFT-SECBINFHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of arginine to citrulline conversion by Neuronal nitric oxide synthase from rat brain
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 267.29, ALogP 1.51, HBA 5, HBD 3, PSA 118.49, QED 0.39
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(NCCC[C@H](N)C(=O)O)c1
InChIKey: VERPLHRIXBHYFT-VIFPVBQESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of arginine to citrulline conversion by Neuronal nitric oxide synthase from rat brain
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 267.29, ALogP 1.51, HBA 5, HBD 3, PSA 118.49, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(Br)c1
InChIKey: XBYXSSOYFCJZMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 382.19, ALogP 1.29, HBA 5, HBD 1, PSA 110.43, QED 0.79
Compound (SMILES): CC/C=C1/NC(=O)C(c2cccc(Oc3ccccc3)c2)=C1O
InChIKey: SPAUIOLAMFNCDO-FRKPEAEDSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding affinity of [3H]L-689,560 to the strychnine insensitive glycine site on rat brain membranes
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 307.35, ALogP 4.17, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): O=C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(c1ccc(F)cc1)C1CCNCC1
InChIKey: DORXFPYAVMERKG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [3H]-substance P displacement.
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.41, ALogP 5.58, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccccc1N1C(=O)c2cccnc2C1=O
InChIKey: VAFAJTYDRLNBJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 303.3, ALogP 0.53, HBA 5, HBD 1, PSA 110.43, QED 0.81
Compound (SMILES): [N-]=[N+]=Nc1ccc(CC[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]2O)cc1
InChIKey: MSVDJLMZDIYYEF-KPHFSLOISA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Binding potency towards Prostaglandin F2 alpha receptor (competitive binding) with natural [3H]-PGF 2 alpha in bovine corpora lutea plasma membranes (BCLM)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 429.52, ALogP 4.04, HBA 5, HBD 4, PSA 146.75, QED 0.13
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1C(/C=C/[C@@H](O)CCCCc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: FHWDBURJDRCBLO-HGBYWJASSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Binding potency towards PGF-2 alpha receptor (competitive binding) with natural [3H]-PGF 2 alpha in bovine corpora lutea plasma membranes (BCLM)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 416.56, ALogP 3.88, HBA 4, HBD 4, PSA 97.99, QED 0.29
Compound (SMILES): N[C@@H](CCCNc1c(Cl)cccc1[N+](=O)[O-])C(=O)O
InChIKey: WHVTVBCTFFWJHD-QMMMGPOBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of arginine to citrulline conversion by Neuronal nitric oxide synthase from rat brain
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 287.7, ALogP 1.85, HBA 5, HBD 3, PSA 118.49, QED 0.4
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(N)c1
InChIKey: IGDYNWKWXUCIJB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against isomeric form of Neuronal nitric oxide synthase measured by citrulline assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 152.15, ALogP 1.49, HBA 3, HBD 1, PSA 69.16, QED 0.38
Compound (SMILES): COc1ccc2c3c(ccc2c1)OC(=O)CC3
InChIKey: MITIQHFJBPZMLG-UHFFFAOYSA-N
Target: NAD-dependent histone deacetylase SIR2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P06700
Assay: In vitro inhibition of sirtuin 2 was evaluated using yeast whole cell lysates
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 228.25, ALogP 2.7, HBA 3, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): COc1cc2c(c3ccccc13)CCC(=O)O2
InChIKey: NAPYBKPEYOLTNK-UHFFFAOYSA-N
Target: NAD-dependent histone deacetylase SIR2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P06700
Assay: In vitro inhibition of sirtuin 2 was evaluated using yeast whole cell lysates
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 228.25, ALogP 2.7, HBA 3, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: FBMQNRKSAWNXBT-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 238.25, ALogP 1.63, HBA 4, HBD 2, PSA 86.18, QED 0.58
Compound (SMILES): OCC12OC(Nc3ccccc3)=NC1C(O)C(O)C2O
InChIKey: PSFQMRKUJZUIRS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibitory activity was determined against baker's yeast Alpha-Glucosidase
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 280.28, ALogP -1.32, HBA 7, HBD 5, PSA 114.54, QED 0.46
Compound (SMILES): O=C(Nc1nccs1)c1ccccn1
InChIKey: VBKFWWCJLMRGEK-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 205.24, ALogP 1.79, HBA 4, HBD 1, PSA 54.88, QED 0.81
Compound (SMILES): Nc1cccnc1C(=O)Nc1nccs1
InChIKey: JPLQEHQVVPDPHY-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 220.26, ALogP 1.37, HBA 5, HBD 2, PSA 80.9, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: QBMYJIFXSXKPFS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 320.37, ALogP 3.14, HBA 6, HBD 2, PSA 93.21, QED 0.91
Compound (SMILES): OC(Cc1ccc(Br)cc1)CN1CCC(c2ccccc2)CC1
InChIKey: JWLITFDJHOZOEK-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from Vesamicol receptor of Torpedo californica
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 374.32, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): C=C(C)COc1cccc(C2=C(O)/C(=C\CC)NC2=O)c1
InChIKey: MGBICGBXUSHXHM-MKMNVTDBSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding affinity of [3H]L-689,560 to the strychnine insensitive glycine site on rat brain membranes
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 285.34, ALogP 3.33, HBA 3, HBD 2, PSA 58.56, QED 0.82
Compound (SMILES): Cc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: LFHHOHMIVKIHMG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor from rat brain membranes using [3H]PIA as radioligand
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 208.22, ALogP -0.72, HBA 6, HBD 0, PSA 61.82, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(-c2ccccc2)cc1NC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: YCLGPSTWDAETKY-PAMNWJKDSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 524.75, ALogP 7.5, HBA 3, HBD 2, PSA 58.2, QED 0.44
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: PJHBYMVWXMMXGU-HSZRJFAPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 607.63, ALogP 5.61, HBA 5, HBD 0, PSA 74.76, QED 0.33
Compound (SMILES): O=C(Cc1cccnc1)N[C@@H](CNC(=O)C1CCCn2c(/C=C/C3CCNCC3)nnc21)C(=O)O
InChIKey: XTHVPXDEZXVGPQ-BGCYOVRJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of thrombin-induced human gel-filtered platelet aggregation
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 481.56, ALogP 0.49, HBA 8, HBD 4, PSA 151.13, QED 0.4
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCCn2c(/C=C/C3CCNCC3)nnc21)c1cnc2ccccc2c1
InChIKey: MCDJJGKLMCJYFS-HLPNFUELSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of thrombin-induced human gel-filtered platelet aggregation
Measurement: IC50 = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 474.57, ALogP 3.05, HBA 7, HBD 3, PSA 122.03, QED 0.48
Compound (SMILES): OCC1(O)C(O)C(O)C2N=C(Nc3ccccc3)OC21
InChIKey: WWMAKEJMUWTUCR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibitory activity was determined against baker's yeast Alpha-Glucosidase
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 280.28, ALogP -1.32, HBA 7, HBD 5, PSA 114.54, QED 0.46
Compound (SMILES): CC/C=C1/NC(=O)C(c2ccccc2)=C1O
InChIKey: HQCQUKKQJSXMAE-UXBLZVDNSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding affinity of [3H]L-689,560 to the strychnine insensitive glycine site on rat brain membranes
Measurement: IC50 = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 215.25, ALogP 2.38, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)CSc1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: BMSJVKMBUPXVQE-HSZRJFAPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 399.94 nM (pChEMBL 6.400000095367432)
Descriptors: MW 575.63, ALogP 6.93, HBA 4, HBD 0, PSA 40.62, QED 0.29
Compound (SMILES): CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(N)cc2C1=O
InChIKey: NRPIRIUWEKTNGQ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibitory activity against aminopeptidase N (APN) in human acute lymphoblastic leukemia MOLT-4 cell line
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 322.41, ALogP 4.32, HBA 3, HBD 1, PSA 63.4, QED 0.68
Compound (SMILES): CCC/C=C/c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey: RWJBIXKICDOPDQ-VOTSOKGWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor from rat brain membranes using [3H]PIA as radioligand
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 248.29, ALogP 0.77, HBA 5, HBD 1, PSA 72.68, QED 0.87
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/C(=O)OC(C)(C)C)n2C)n(C)c1=O
InChIKey: AJUDZDYYJWKDLW-BQYQJAHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor from rat brain membranes using [3H]PIA as radioligand
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 320.35, ALogP 0.33, HBA 8, HBD 0, PSA 88.12, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)c1cccc(C(=O)O)n1
InChIKey: MRPXMWLZGFSKBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I (hCA I,cytosolic form)
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.31, ALogP 0.68, HBA 5, HBD 3, PSA 139.45, QED 0.76
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/C(=O)O)n2C)n(C)c1=O
InChIKey: DIPYUSYJTRLJJR-SNAWJCMRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]CGS-21680
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 264.24, ALogP -0.93, HBA 7, HBD 1, PSA 99.12, QED 0.71
Compound (SMILES): CCC/C=C/c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: CIUZTIPYBGMLBP-BQYQJAHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor from rat brain membranes using [3H]PIA as radioligand
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 262.31, ALogP 0.78, HBA 6, HBD 0, PSA 61.82, QED 0.82
Compound (SMILES): CC(C)(C)C(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: CAVCWRXFMNCBCM-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 304.38, ALogP 2.78, HBA 5, HBD 2, PSA 83.98, QED 0.91
Compound (SMILES): CCC(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: ZNKFRCACAQNMAV-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 276.32, ALogP 2.14, HBA 5, HBD 2, PSA 83.98, QED 0.9
Compound (SMILES): CCCCCCC(O)/C=C/C#CCCCCCCCCCC(=O)O
InChIKey: VGRCYGFVAQPAPY-OBGWFSINSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia-1 (RBL-1) 5-lipoxygenase
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 336.52, ALogP 5.47, HBA 2, HBD 2, PSA 57.53, QED 0.31