lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C1CC2(CN1C(=O)CP(=O)(O)CCCCc1ccccc1)SCCS2
InChIKey: SCLVAMUVMTZGEU-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin I converting enzyme in silico
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 443.53, ALogP 3.14, HBA 5, HBD 2, PSA 94.91, QED 0.47
Compound (SMILES): CC1CCCC(NC(CCc2ccccc2)C(=O)O)C(=O)N1CC(=O)O
InChIKey: CTSKSCPCVAXLDX-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin I converting enzyme in silico
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 362.43, ALogP 1.52, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCc2n[nH]cc2C1
InChIKey: RSABBRZQCYGQQN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 469.57, ALogP 1.74, HBA 6, HBD 3, PSA 125.95, QED 0.46
Compound (SMILES): OCC1NC(CO)[C@H](O)[C@H](O)[C@@H]1O
InChIKey: CLVUFWXGNIFGNC-PDGVUFFASA-N
Target: Neutral alpha-glucosidase C (SINGLE PROTEIN), Mus musculus
UniProt: Q8BVW0
Assay: Inhibitory activity against alpha-glucosidase from rat intestinal maltase
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
InChIKey: QPYYKHVKRDAGGT-VMPREFPWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 588.18, ALogP 4.75, HBA 3, HBD 4, PSA 89.26, QED 0.2
Compound (SMILES): COC(=O)c1cc(C)c(OC(C(=O)O)c2ccccc2)c(C)c1
InChIKey: JYVAVMBMZCISJE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 314.34, ALogP 3.29, HBA 4, HBD 1, PSA 72.83, QED 0.86
Compound (SMILES): CCCc1cc(C(=O)OC)cc(Cl)c1OC(C(=O)O)c1ccccc1
InChIKey: BYRCOLHSDXCBKC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 362.81, ALogP 4.28, HBA 4, HBD 1, PSA 72.83, QED 0.74
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(-c2cncnc2)cc1
InChIKey: GVYHAJLWQRJFGP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 451.51, ALogP 1.17, HBA 8, HBD 2, PSA 126.81, QED 0.52
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(-c2cccnc2)cc1
InChIKey: HXNKEUNXCLKSAO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 450.52, ALogP 1.78, HBA 7, HBD 2, PSA 113.92, QED 0.53
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCCN1C(=S)NCc1ccccc1Br
InChIKey: CHUSBYPJIXEVJR-QHCPKHFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 to displace [3H][Sar9Met(O2)11]-SP (1 nM) binding to rabbit whole brain membranes
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 508.49, ALogP 5.19, HBA 2, HBD 2, PSA 44.37, QED 0.45
Compound (SMILES): CC(=O)O[C@@H]1CC2CC(C1)N(C)C2
InChIKey: FSBJEHDHWKZHJV-UDNWOFFPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB as the radioligand
Measurement: Ki = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 183.25, ALogP 1.03, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)Cc2ccccc2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: SAVJQJYEOVAGCP-WUFINQPMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 575.66, ALogP 5.01, HBA 7, HBD 1, PSA 111.6, QED 0.28
Compound (SMILES): CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)c1ccccc1
InChIKey: NDHJVWMMRYNVOM-OIFRRMEBSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 603.71, ALogP 5.96, HBA 7, HBD 1, PSA 111.6, QED 0.22
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4ccccc4)CC3)nc12
InChIKey: VFTSEFLBACBUKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cerebral cortex membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 444.58, ALogP 2.71, HBA 5, HBD 2, PSA 67.5, QED 0.63
Compound (SMILES): COc1ccccc1CNC(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: XKQPIEOPZOUGLA-QHCPKHFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 to displace [3H][Sar9Met(O2)11]-SP (1 nM) binding to rabbit whole brain membranes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.55, ALogP 4.28, HBA 3, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): CC(C)=CC[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@]13CCN(C)C2C5
InChIKey: MKCNXIXFBHSWPM-CAQJENOZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for human Opioid receptor delta 1 transfected into chinese hamster ovary cells by displacing [3H]CI-DPDPE radioligand
Measurement: Ki = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 440.59, ALogP 5.58, HBA 3, HBD 2, PSA 48.49, QED 0.51
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3[nH]c4c(c3c2)C[C@@]2(O)C3Cc5ccc(O)c6c5[C@@]2(CCN3CC2CC2)[C@H]4O6)cc1
InChIKey: HBMCOCNPRMMGSX-PPECMJTJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Ability to displace [3H]DAMGO from human recombinant Opioid receptor mu 1 in CHO cells
Measurement: Ki = 4.64 nM (pChEMBL 8.329999923706055)
Descriptors: MW 577.68, ALogP 4.51, HBA 6, HBD 4, PSA 107.05, QED 0.27
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: NFINVMQZKQTXKJ-WSJFZLEHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Ability to displace [3H]DAMGO from human recombinant Opioid receptor mu 1 in CHO cells
Measurement: Ki = 37.05 nM (pChEMBL 7.429999828338623)
Descriptors: MW 589.74, ALogP 5.33, HBA 5, HBD 4, PSA 97.82, QED 0.21
Compound (SMILES): CCCCC(=N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: UAIUAJRUOCAUGH-NHTBSUTASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Ability to displace [3H]DAMGO from human recombinant Opioid receptor mu 1 in CHO cells
Measurement: Ki = 219.16 nM (pChEMBL 6.659999847412109)
Descriptors: MW 540.71, ALogP 4.87, HBA 5, HBD 5, PSA 104.6, QED 0.21
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@@]12CC(=C(C)C)[C@@H]3c1[nH]c3ccccc3c1C2
InChIKey: MKHNANMCTRPLDO-BXQCVQRUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for human Opioid receptor delta 1 transfected into chinese hamster ovary cells by displacing [3H]CI-DPDPE radioligand
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 440.59, ALogP 5.45, HBA 3, HBD 2, PSA 48.49, QED 0.5
Compound (SMILES): COc1cccc(C23CCN(C)C(C2)/C(=C\c2ccccc2)C(=O)C3)c1
InChIKey: QZJJWXHOVZHRTH-DEDYPNTBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain
Measurement: Ki = 137.7 nM (pChEMBL 6.860000133514404)
Descriptors: MW 347.46, ALogP 4.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(O)C(CCc1ccccc1)NC1CCCC2SCC(C(=O)O)N2C1=O
InChIKey: ZWHXNABGNKHSNF-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin I converting enzyme in silico
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.48, ALogP 1.57, HBA 5, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc2ccccc2s1)[C@H](O)C(=O)NO
InChIKey: YYBJSJBMMZVDPB-AOIWGVFYSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibitory activity against IgE receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.51, ALogP 1.14, HBA 6, HBD 5, PSA 141.75, QED 0.25
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2cccnc2)n1
InChIKey: MRSPIUOFEMHXAB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.42, ALogP 2.51, HBA 7, HBD 0, PSA 91.15, QED 0.64
Compound (SMILES): Cc1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2cccnc2)n1
InChIKey: GARJEJNVEZULKF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 313.38, ALogP 2.65, HBA 5, HBD 0, PSA 64.85, QED 0.75
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(-c2cccnn2)cc1
InChIKey: TVVFADUSZWDUMT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 451.51, ALogP 1.17, HBA 8, HBD 2, PSA 126.81, QED 0.52
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(-c2ccncc2)cc1
InChIKey: MMLBBJANSCNKQK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 450.52, ALogP 1.78, HBA 7, HBD 2, PSA 113.92, QED 0.53
Compound (SMILES): O=C(O)Cn1c(=O)n2n(c1=O)C(C(=O)O)C=CC2
InChIKey: UBGLGLPTIXRYAE-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin I converting enzyme in silico
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 255.19, ALogP -1.91, HBA 7, HBD 2, PSA 123.53, QED 0.61
Compound (SMILES): CCCOc1ccccc1N1CCN(Cc2nc3c(C(=O)NC4CN5CCC4CC5)cccc3[nH]2)CC1
InChIKey: BCVLPDNMZNZKHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cerebral cortex membranes
Measurement: Ki = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 502.66, ALogP 3.5, HBA 6, HBD 2, PSA 76.73, QED 0.49
Compound (SMILES): CN1CC=C(c2ccc(O)cc2)CC1
InChIKey: GIGCUVKCMPXMAZ-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P09417
Assay: Inhibitory activity against human liver Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 189.26, ALogP 2.11, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): Cc1ccc2nc(CN(C)C(=O)c3ccc4c(c3)CN(Cc3ccccc3)C(=O)[C@H](CC(=O)O)N4)nc-2[nH]1
InChIKey: XMPXRHABLSILBF-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 512.57, ALogP 3.29, HBA 6, HBD 3, PSA 131.52, QED 0.35
Compound (SMILES): O=C(NCC1c2ccccc2-c2ccccc21)C1CCNCC1
InChIKey: YALLSPQJAUWZEO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 306.41, ALogP 2.91, HBA 2, HBD 2, PSA 41.13, QED 0.92
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)F)nc2-c2cccnc2)cc1
InChIKey: LQCQNMOXSHPTQR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 349.36, ALogP 3.28, HBA 5, HBD 0, PSA 64.85, QED 0.73
Compound (SMILES): Cc1cccnc1-c1nc(C(F)(F)F)cn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ZMZLLFAAVADZCJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 382.37, ALogP 2.91, HBA 5, HBD 1, PSA 90.87, QED 0.75
Compound (SMILES): Cc1ccsc1-c1nc(C(F)(F)F)cn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: WRSSNSVRVLLXGC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 386.42, ALogP 4.33, HBA 5, HBD 0, PSA 51.96, QED 0.67
Compound (SMILES): CCCCOc1ccccc1N1CCN(Cc2nc3c(C(=O)NC4CN5CCC4CC5)cccc3[nH]2)CC1
InChIKey: KKNDNGKMDFYCPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cerebral cortex membranes
Measurement: Ki = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 516.69, ALogP 3.89, HBA 6, HBD 2, PSA 76.73, QED 0.42
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)c2[nH]c4ccccc4c2C[C@@]3(C/C=C/c2ccccc2)C1C5
InChIKey: VHAISVIZOZORLQ-TYSZLRMISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for human Opioid receptor delta 1 transfected into chinese hamster ovary cells by displacing [3H]CI-DPDPE radioligand
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 488.63, ALogP 6.33, HBA 3, HBD 2, PSA 48.49, QED 0.35
Compound (SMILES): CN(O)C(=O)CCSc1nc2cc(Cl)ccc2s1
InChIKey: VHIXZILPCANJJA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of ionophore stimulated LTB4 release from human peripheral blood leukocytes.
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 302.81, ALogP 3.28, HBA 5, HBD 1, PSA 53.43, QED 0.53
Compound (SMILES): CN(O)C(=O)CSc1nc2ccccc2s1
InChIKey: NUJRZUSFQGICID-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of ionophore stimulated LTB4 release from human peripheral blood leukocytes.
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 254.34, ALogP 2.24, HBA 5, HBD 1, PSA 53.43, QED 0.52
Compound (SMILES): COCCN1Cc2cc(C(=O)N(C)Cc3nc4ccc[nH]c-4n3)ccc2N[C@@H](CC(=O)O)C1=O
InChIKey: STLNBQRXIPETRC-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 466.5, ALogP 1.43, HBA 7, HBD 3, PSA 140.75, QED 0.45
Compound (SMILES): O=C(O)CCCCCCc1csc(CCc2ccccc2)c1
InChIKey: CXDJEXHSQMPXCU-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Capability to inhibit the binding of [3H]LTB4 to guinea pig spleen Leukotriene B4 receptor at the concentration of 10e-5 M
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.47, ALogP 5.11, HBA 2, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): CC(C)c1ccc2nc(SCCNC(=O)N(C)O)sc2c1
InChIKey: IOVMZSXGLGLOEK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of ionophore stimulated LTB4 release from human peripheral blood leukocytes.
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 325.46, ALogP 3.54, HBA 5, HBD 2, PSA 65.46, QED 0.38
Compound (SMILES): CN(O)C(=O)NCCSc1nc2cccc(Cl)c2s1
InChIKey: GNLCZICURHGZCT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of ionophore stimulated LTB4 release from human peripheral blood leukocytes.
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 317.82, ALogP 3.07, HBA 5, HBD 2, PSA 65.46, QED 0.39
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: AYTYJTNCCRHYOF-IXCJQBJRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 568.63, ALogP 4.46, HBA 5, HBD 3, PSA 140.68, QED 0.2
Compound (SMILES): CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)c1cc(OC)c(OC)c(OC)c1
InChIKey: XCCRAOPQCACRFC-OIFRRMEBSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of binding to Phe36Val (F36V) mutant of FK506 binding protein 12
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 693.79, ALogP 5.99, HBA 10, HBD 1, PSA 139.29, QED 0.17
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc(Cl)c4)CC3)nc12
InChIKey: WTFRNKCJUFILJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cerebral cortex membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 479.03, ALogP 3.36, HBA 5, HBD 2, PSA 67.5, QED 0.59
Compound (SMILES): CCC(=O)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: PSEWCVKKIXIZNJ-LILGDFOTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Ability to displace [3H]DAMGO from human recombinant Opioid receptor mu 1 in CHO cells
Measurement: Ki = 22.97 nM (pChEMBL 7.639999866485596)
Descriptors: MW 513.64, ALogP 3.64, HBA 5, HBD 4, PSA 97.82, QED 0.4
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc5ccccc45)CC3)nc12
InChIKey: JWBXTIIPMUTQEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cerebral cortex membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 494.64, ALogP 3.86, HBA 5, HBD 2, PSA 67.5, QED 0.44
Compound (SMILES): OC1CCc2c(c3ccccc3n2CCCN2CCN(c3ccccc3)CC2)C1
InChIKey: FEMKPVDHFCRPKA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.54, ALogP 3.7, HBA 4, HBD 1, PSA 31.64, QED 0.72
Compound (SMILES): Cc1cccc(OC2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(C)OC2=O)c1
InChIKey: CBBRCRGHYBDUFY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 in stably transfected chinese hamster ovary (CHO) cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 372.44, ALogP 3.52, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H]1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: PCVSIMQAFWRUEC-MFMCTBQISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 579.66, ALogP 5.13, HBA 5, HBD 2, PSA 124.89, QED 0.21
Compound (SMILES): CN(O)C(=O)NCCSc1nc2ccccc2s1
InChIKey: WYWSEZWAPUAZQH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of ionophore stimulated LTB4 release from human peripheral blood leukocytes.
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 283.38, ALogP 2.42, HBA 5, HBD 2, PSA 65.46, QED 0.39
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)COc2ccc3[nH]cc(CCN)c3c2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: FMXIXTFJNJQPIE-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5-hydroxytryptamine 1A receptor subtype
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 392.5, ALogP 2.71, HBA 4, HBD 2, PSA 74.59, QED 0.68
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1/C(S)=N/Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OBQDMMSVYONKRG-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 650.69, ALogP 6.36, HBA 3, HBD 2, PSA 65.01, QED 0.12
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@]12CCC(=O)[C@H]3/C(=C(\C)c1ccccc1)C2
InChIKey: LDDLOXPGPQDUOX-WYNUPRQPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for human Opioid receptor delta 1 transfected into chinese hamster ovary cells by displacing [3H]CI-DPDPE radioligand
Measurement: Ki = 5.66 nM (pChEMBL 8.25)
Descriptors: MW 429.56, ALogP 4.74, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): CCCc1cc(C(=O)CC)c(O)c(CCC)c1OC(C(=O)O)c1ccccc1
InChIKey: DSKNQEPRHSNXMS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 384.47, ALogP 5.09, HBA 4, HBD 2, PSA 83.83, QED 0.56
Compound (SMILES): CC(C)N1Cc2cc(C(=O)N(C)Cc3nc4ccc[nH]c-4n3)ccc2N[C@@H](CC(=O)O)C1=O
InChIKey: DOPHFAZXVAQXOW-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 450.5, ALogP 2.19, HBA 6, HBD 3, PSA 131.52, QED 0.52
Compound (SMILES): CN(O)C(=O)NCCSc1nc2cc(C(F)(F)F)ccc2s1
InChIKey: SNAIDBXWUCLZGO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of ionophore stimulated LTB4 release from human peripheral blood leukocytes.
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 351.38, ALogP 3.44, HBA 5, HBD 2, PSA 65.46, QED 0.38
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(C(F)(F)F)cc1
InChIKey: XAJQUFSHSHLOKC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 489.41, ALogP 6.98, HBA 4, HBD 1, PSA 72.56, QED 0.35
Compound (SMILES): CN(O)C(=O)NCCCSc1nc2ccccc2s1
InChIKey: HTSVYGUGMQHHQE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of ionophore stimulated LTB4 release from human peripheral blood leukocytes.
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 297.41, ALogP 2.81, HBA 5, HBD 2, PSA 65.46, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cc(Br)cs2)cc1
InChIKey: HVSYEMBOCDOJFT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 451.29, ALogP 4.79, HBA 5, HBD 0, PSA 51.96, QED 0.58
Compound (SMILES): CCc1c(O)nc(SCC(=O)OC)nc1Cc1cccc2ccccc12
InChIKey: JIQNBQKMDYVUOD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to protect the cell against HIV-1 strain IIIB viral cytopathogenicity by 50% in MT-4 cells
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 368.46, ALogP 3.75, HBA 6, HBD 1, PSA 72.31, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccs2)cc1
InChIKey: UPDJNAHRAKJPOA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 373.38, ALogP 3.27, HBA 5, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): CCCc1c(OC(C(=O)O)c2ccccc2)ccc2c(C(F)(F)F)noc12
InChIKey: PPPKYQKKFVGHDU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 379.33, ALogP 5, HBA 4, HBD 1, PSA 72.56, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccsc2)cc1
InChIKey: OMDMHQMXOOEHHW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 372.39, ALogP 4.02, HBA 5, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1O[C@H](C(=O)O)c1ccccc1
InChIKey: FWIFZCRXGVVJKY-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.42, ALogP 5.96, HBA 4, HBD 1, PSA 72.56, QED 0.49
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1O[C@@H](C(=O)O)c1ccccc1
InChIKey: FWIFZCRXGVVJKY-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay
Measurement: Ki = 3149 nM (pChEMBL 5.5)
Descriptors: MW 421.42, ALogP 5.96, HBA 4, HBD 1, PSA 72.56, QED 0.49
Compound (SMILES): Cc1cc(CCCc2ccccc2)c(CCCCCC(C)C(=O)O)s1
InChIKey: XHWVSVODLQKTPR-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Capability to inhibit the binding of [3H]LTB4 to guinea pig spleen Leukotriene B4 receptor at the concentration of 10e-5 M
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 358.55, ALogP 6.06, HBA 2, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): CC(C)(CCCCCc1sccc1CCCc1ccccc1)C(=O)O
InChIKey: QMXLXSYXJOJQSN-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Capability to inhibit the binding of [3H]LTB4 to guinea pig spleen Leukotriene B4 receptor at the concentration of 10e-5 M
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 358.55, ALogP 6.14, HBA 2, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: PCVSIMQAFWRUEC-JDXGNMNLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: IC50 = 82400 nM (pChEMBL 4.079999923706055)
Descriptors: MW 579.66, ALogP 5.13, HBA 5, HBD 2, PSA 124.89, QED 0.21
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: OALGBSYWOIFNGM-WBNMOLNCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease was determined in vitro
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 532.81, ALogP 3.94, HBA 5, HBD 3, PSA 84.91, QED 0.48
Compound (SMILES): CN(O)C(=O)NCSc1nc2ccccc2s1
InChIKey: LBOOLBFFAHHFCJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of ionophore stimulated LTB4 release from human peripheral blood leukocytes.
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 269.35, ALogP 2.38, HBA 5, HBD 2, PSA 65.46, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C#N)nc2-c2cccnc2)cc1
InChIKey: ZDDKHRKLEOTZPZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 324.37, ALogP 2.21, HBA 6, HBD 0, PSA 88.64, QED 0.74
Compound (SMILES): CC1(C)OC(=O)C(c2cccc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: NXERGIJHYVUXHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 in stably transfected chinese hamster ovary (CHO) cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 360.41, ALogP 3.48, HBA 4, HBD 0, PSA 60.44, QED 0.79
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)Oc2ccc(Cl)c(N3CCN(C)CC3)c2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: NZGMWMMMQOQDKT-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5-hydroxytryptamine 1A receptor subtype
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 428.96, ALogP 3.72, HBA 5, HBD 0, PSA 39.26, QED 0.74
Compound (SMILES): CN(O)C(=O)CCSc1nc2ccccc2s1
InChIKey: VZAYNOIQYHZLTF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of ionophore stimulated LTB4 release from human peripheral blood leukocytes.
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 268.36, ALogP 2.63, HBA 5, HBD 1, PSA 53.43, QED 0.53
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H]1CCCN1/C(=N/c1ccccc1[N+](=O)[O-])NC#N
InChIKey: NPICWBOHBXJCOB-BVRKHOPBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 603.68, ALogP 4.66, HBA 6, HBD 2, PSA 143.97, QED 0.07
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H]1CCCN1C(=N)Nc1ccccc1[N+](=O)[O-]
InChIKey: GHDDEVKIZGAFSU-PQHLKRTFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: IC50 = 60600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 578.67, ALogP 4.95, HBA 5, HBD 3, PSA 131.67, QED 0.11
Compound (SMILES): CCN(CC)CCOCCOC1(c2ccccc2)CCCC1
InChIKey: FQCPFWPAGODRNN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 305.46, ALogP 3.83, HBA 3, HBD 0, PSA 21.7, QED 0.61
Compound (SMILES): Cc1cc(CCCCCC(C)C(=O)O)c(CCCc2ccccc2)s1
InChIKey: QQHQXMPVQNNKSK-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Capability to inhibit the binding of [3H]LTB4 to guinea pig spleen Leukotriene B4 receptor at the concentration of 10e-5 M
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 358.55, ALogP 6.06, HBA 2, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): CN(Cc1ccncc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1/C(S)=N/Cc1ccccc1Cl
InChIKey: NISRECNTXSSHMS-UIOOFZCWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 550.13, ALogP 4.37, HBA 4, HBD 2, PSA 77.9, QED 0.24
Compound (SMILES): CCC(CC)NC(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: NRFRYKMMKRWFSU-IZZNHLLZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of binding to Phe36Val (F36V) mutant of FK506 binding protein 12
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 570.68, ALogP 5.14, HBA 7, HBD 2, PSA 123.63, QED 0.3
Compound (SMILES): CC(C)c1c(O)nc(SCC(=O)c2ccccc2)nc1Cc1cccc2ccccc12
InChIKey: KBQRWGFDOQHQBI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to protect the cell against HIV-1 strain IIIB viral cytopathogenicity by 50% in MT-4 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 428.56, ALogP 6.02, HBA 5, HBD 1, PSA 63.08, QED 0.22
Compound (SMILES): COc1ccccc1C/N=C(\S)N1CCC[C@H]1C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: COAHLTXFZXGVPK-VWLOTQADSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 to displace [3H][Sar9Met(O2)11]-SP (1 nM) binding to rabbit whole brain membranes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 473.64, ALogP 5.17, HBA 3, HBD 1, PSA 45.14, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccs2)cc1
InChIKey: HSTMHTOCYJEAHE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 372.39, ALogP 4.02, HBA 5, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)CSc2nc(O)c(C(C)C)c(Cc3cccc4ccccc34)n2)cc1
InChIKey: XYZGHMJTLGFEIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to protect the cell against HIV-1 strain IIIB viral cytopathogenicity by 50% in MT-4 cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 442.58, ALogP 6.33, HBA 5, HBD 1, PSA 63.08, QED 0.21
Compound (SMILES): CC(CCCCCc1sccc1CCCc1ccccc1)C(=O)O
InChIKey: OWOZZOGNCPJVLM-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Capability to inhibit the binding of [3H]LTB4 to guinea pig spleen Leukotriene B4 receptor at the concentration of 10e-5 M
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 344.52, ALogP 5.75, HBA 2, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CC(C)(CCCCCc1cc(-c2ccccc2)sc1CCCc1ccccc1)C(=O)O
InChIKey: GVIHRIFMDICCIS-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Capability to inhibit the binding of [3H]LTB4 to guinea pig spleen Leukotriene B4 receptor at the concentration of 10e-5 M
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 434.65, ALogP 7.8, HBA 2, HBD 1, PSA 37.3, QED 0.3
Compound (SMILES): Clc1cccc(C(OC2CC3CCC(C2)N3CCCc2ccccc2)c2ccccc2)c1
InChIKey: OYZKUGKMWYXUJF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 446.03, ALogP 7.07, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): COC(=O)[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: VAOHFAMLPUSOPR-UMVZRTSOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease
Measurement: IC50 = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 586.73, ALogP 4.94, HBA 6, HBD 3, PSA 113.96, QED 0.27
Compound (SMILES): Fc1ccc(C(OCCOC2CC3CCC(C2)N3)c2ccc(F)cc2)cc1
InChIKey: KFPZVRTVZVHBSM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.44, ALogP 4.37, HBA 3, HBD 1, PSA 30.49, QED 0.73
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(F)c(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: OKKGDLZWFJTBDJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 in stably transfected chinese hamster ovary (CHO) cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 394.39, ALogP 3.49, HBA 5, HBD 0, PSA 69.67, QED 0.74
Compound (SMILES): O=C(O)[C@H]1O[C@@H](Oc2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UOFYCFMTERCNEW-ADEYADIWSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 585.56, ALogP 2.45, HBA 8, HBD 5, PSA 156.99, QED 0.24
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1Cl)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: PGKUWFJHCPBEKI-FOCLMDBBSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 452.99, ALogP 6.54, HBA 4, HBD 1, PSA 59.06, QED 0.36
Compound (SMILES): O=S(=O)(/C=C/c1ccc2ccccc2c1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: OGXBIMFCHYUAFQ-ISLYRVAYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 468.6, ALogP 7.04, HBA 4, HBD 1, PSA 59.06, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3C)CC2)cc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: MKMAWRFQPLOJCN-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5-hydroxytryptamine 1A receptor subtype
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 423.56, ALogP 3.11, HBA 5, HBD 1, PSA 51.29, QED 0.82
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc5[nH]cnc45)CC3)nc12
InChIKey: ZSLVWSAZAFCDLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cerebral cortex membranes
Measurement: Ki = 147.8 nM (pChEMBL 6.829999923706055)
Descriptors: MW 484.61, ALogP 2.59, HBA 6, HBD 3, PSA 96.18, QED 0.4
Compound (SMILES): CCCc1cc(C(=O)OC)cc(C)c1OC(C(=O)O)c1ccccc1
InChIKey: LGERMXPSARQTDD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 342.39, ALogP 3.94, HBA 4, HBD 1, PSA 72.83, QED 0.77
Compound (SMILES): Cc1ccc(OC2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(C)OC2=O)cc1
InChIKey: ILKNRFAZXMWVEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 in stably transfected chinese hamster ovary (CHO) cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 372.44, ALogP 3.52, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)nc12
InChIKey: HTLOUDJCVAHFCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cerebral cortex membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 512.58, ALogP 3.73, HBA 5, HBD 2, PSA 67.5, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CCSSCCC(=O)NCCNC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)NC(c1ccc(C(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1)C(C)C)[C@@H](C)CC
InChIKey: OHQPCMMFYJKADW-QGOMOIQFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Concentration required for the inhibition of catalytic activity of bovine trypsin
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 2169.59
Compound (SMILES): CC(C)(CCCCCc1sc(-c2ccccc2)cc1CCCc1ccccc1)C(=O)O
InChIKey: KCPVSOFACKEMON-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Capability to inhibit the binding of [3H]LTB4 to guinea pig spleen Leukotriene B4 receptor at the concentration of 10e-5 M
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 434.65, ALogP 7.8, HBA 2, HBD 1, PSA 37.3, QED 0.3
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(Cl)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: SSUJSRHMLFBGKA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 in stably transfected chinese hamster ovary (CHO) cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 392.86, ALogP 3.87, HBA 5, HBD 0, PSA 69.67, QED 0.74
Compound (SMILES): Cc1cc(CCCc2ccccc2)c(CCCCCC(C)(C)C(=O)O)s1
InChIKey: XUGZZPICKDLWKX-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Capability of compound to inhibit the binding of [3H]LTB4 to guinea pig spleen Leukotriene B4 receptor at the concentration of 10e-5 M
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.57, ALogP 6.45, HBA 2, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc(F)c(F)c2)nc1-c1ccc(-c2ccccc2)cc1
InChIKey: NXEBTKYYJHMTFH-FOCLMDBBSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cell division cycle 25B
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 496.6, ALogP 7.12, HBA 4, HBD 1, PSA 59.06, QED 0.28
Compound (SMILES): COc1ccccc1C/N=C(\S)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: WCLSCMRVGMZHFG-VWLOTQADSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 to displace [3H][Sar9Met(O2)11]-SP (1 nM) binding to rabbit whole brain membranes
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 473.64, ALogP 4.89, HBA 3, HBD 2, PSA 53.93, QED 0.28
Compound (SMILES): Cc1cc2cc(O)c(O)cc2c(C)c1-c1ccccc1
InChIKey: YIRGLZIZVMMQEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of human immunodeficiency virus - 1 (HIV-1) integrase
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 264.32, ALogP 4.53, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): COc1ccccc1C/N=C(\S)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)Cc1ccccc1
InChIKey: JNRNSEGOJLSRAH-SANMLTNESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 to displace [3H][Sar9Met(O2)11]-SP (1 nM) binding to rabbit whole brain membranes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 487.67, ALogP 4.92, HBA 3, HBD 2, PSA 53.93, QED 0.26
Compound (SMILES): CN1C2CCC1CC(OC1c3ccccc3Cc3ccccc31)C2
InChIKey: CFBBXNURHJTUEK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 319.45, ALogP 4.32, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(F)cc2F)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: VGLWOZUXEPKTLV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 in stably transfected chinese hamster ovary (CHO) cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.39, ALogP 3.49, HBA 5, HBD 0, PSA 69.67, QED 0.74
Compound (SMILES): CC1(C)OC(=O)C(Oc2cccc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: NSOLEUGGZJTHNS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 in stably transfected chinese hamster ovary (CHO) cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 376.41, ALogP 3.35, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): Oc1ccc(C2=CCNCC2)cc1
InChIKey: KNEGDCIGZXOTBG-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P09417
Assay: Inhibitory activity against human liver Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 175.23, ALogP 1.77, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): CN1CC=C(c2ccc(O)c(O)c2)CC1
InChIKey: STKXSZGYJMADCX-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P09417
Assay: Inhibitory activity against human liver Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 205.26, ALogP 1.82, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): COc1ccc(/C=C/S(=O)(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1OC
InChIKey: PHGGIXORDOMSAH-FOCLMDBBSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.6, ALogP 5.91, HBA 6, HBD 1, PSA 77.52, QED 0.34
Compound (SMILES): CCCCCCCCC/C=C/S(=O)(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: YALPHTGEBAKGSV-LTGZKZEYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 468.69, ALogP 7.87, HBA 4, HBD 1, PSA 59.06, QED 0.26