lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: KGPIYJQSLQPNLD-NSOVKSMOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against human protein tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 685.7, ALogP 4.17, HBA 6, HBD 5, PSA 171.13, QED 0.12
Compound (SMILES): CCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccccc3)nc21
InChIKey: ZOSVMHQLZUZRIJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 270.29, ALogP 1.11, HBA 5, HBD 1, PSA 72.68, QED 0.76
Compound (SMILES): Cn1c(=O)c2nc(-c3cccnc3)[nH]c2n(C)c1=O
InChIKey: XUYWNICQFANXQY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 257.25, ALogP 0.02, HBA 6, HBD 1, PSA 85.57, QED 0.67
Compound (SMILES): O=C(Nc1ccc(CCc2ccc(O)c(O)c2)cc1)c1ccc(-c2ccccc2)cc1O
InChIKey: CWLNTXXGBCECKV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory activity against rabbit reticulocyte 15-lipoxygenase was evaluated by measuring inhibition of the conversion of linoleic acid to hydroperoxide
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 425.48, ALogP 5.51, HBA 4, HBD 4, PSA 89.79, QED 0.31
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: VXFJYXUZANRPDJ-RYKRAOIVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 430.55, ALogP 2.77, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(CC4SC(=O)N(CC(=O)O)C4=O)cc3)CC2)ccc1O
InChIKey: YAMUDQXLOYISEJ-NQCNTLBGSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Beta 3-adrenergic receptor agonistic activity, evaluated by measurement of cAMP accumulation in CHO cells.
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 592.7, ALogP 1.75, HBA 10, HBD 5, PSA 176.58, QED 0.24
Compound (SMILES): NC(=O)C1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: VFHCWZOOWGZTFF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 526.42, ALogP 4.59, HBA 5, HBD 3, PSA 117.42, QED 0.42
Compound (SMILES): COc1ccc(-n2nc(C#CCN(O)C(C)=O)cc2-c2ccc(C)cc2)cc1
InChIKey: UQFMYJHHHMTMFA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 375.43, ALogP 3.45, HBA 5, HBD 1, PSA 67.59, QED 0.43
Compound (SMILES): COc1ccc(-n2nc(C#CC(C(C)C)N(O)C(N)=O)cc2-c2ccc(Cl)cc2)cc1
InChIKey: KPUGFSWFSAUDGJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 438.92, ALogP 4.35, HBA 5, HBD 2, PSA 93.61, QED 0.35
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1n(CC1CC1)c(=O)n2-c1ccc(C(C)C)cc1Br
InChIKey: UENYLVWBBNYKDP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]TYR-oCRH as the displaced radioligand
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 500.49, ALogP 5.81, HBA 6, HBD 0, PSA 55.95, QED 0.37
Compound (SMILES): COc1ccc(CC(C)N)cc1O
InChIKey: IHPFVQVCJHQPFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Antagonistic activity against 5-hydroxytryptamine 2B receptor obtained from rat stomach fundus preparation
Measurement: Kd = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 181.24, ALogP 1.29, HBA 3, HBD 2, PSA 55.48, QED 0.74
Compound (SMILES): COc1ccc(CC(C)N)c(O)c1
InChIKey: ARTJBMNMNUEEDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Antagonistic against 5-hydroxytryptamine 2B receptor
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 181.24, ALogP 1.29, HBA 3, HBD 2, PSA 55.48, QED 0.74
Compound (SMILES): COc1ccc(O)c(CC(C)N(C)C)c1
InChIKey: WVOCLWKEAPAHID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Antagonistic activity against 5-hydroxytryptamine 2B receptor obtained from rat stomach fundus preparation
Measurement: Kd = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 209.29, ALogP 1.89, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(C(=O)Nc2ccncc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: LMVIGYPADGNASZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 507.96, ALogP 3.95, HBA 6, HBD 3, PSA 144.14, QED 0.36
Compound (SMILES): N[C@@H](Cc1onc(O)c1-c1ccc(O)cc1)C(=O)O
InChIKey: AWHJMTINWUANCP-QMMMGPOBSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Concentration which causes 50% reduction in receptor binding affinity against Ionotropic glutamate receptor ionotropic kainate using [3H]-kainic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.24, ALogP 0.71, HBA 6, HBD 4, PSA 129.81, QED 0.64
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)O
InChIKey: XPTCZRVEJCEMFM-XZOQPEGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 537.66, ALogP 4.57, HBA 6, HBD 3, PSA 129.7, QED 0.37
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)O
InChIKey: UREHKNVWNSKDFU-PKTZIBPZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 536.68, ALogP 4.31, HBA 5, HBD 4, PSA 132.35, QED 0.32
Compound (SMILES): Cc1oc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCC2)nc1C(=O)O
InChIKey: OLDYFOJNCTZZEK-XZOQPEGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 523.63, ALogP 4.61, HBA 5, HBD 5, PSA 149.35, QED 0.26
Compound (SMILES): Cc1[nH]c([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCC2)nc1C(=O)O
InChIKey: KPIPNKHDLGRKHD-PKTZIBPZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 522.65, ALogP 4.34, HBA 4, HBD 6, PSA 152, QED 0.23
Compound (SMILES): O=C(N[C@H]1CNCCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-HXBUSHRASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): CC(=N)NCc1ccccc1-c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: HIJFDIOXAYJNDY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 532.43, ALogP 6.65, HBA 4, HBD 4, PSA 106.97, QED 0.16
Compound (SMILES): COc1ccc([C@H](C)NC(=O)c2ccc3c(c2)nc(-c2ccccn2)n3C2CCCCC2)cc1OC
InChIKey: MWQNNORZVYFWQB-IBGZPJMESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 484.6, ALogP 6.11, HBA 6, HBD 1, PSA 78.27, QED 0.34
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](O)C2C(=O)O
InChIKey: PHMBVCPLDPDESM-RRABCLCVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]GBR-12935 binding to the dopamine transporter.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 185.22, ALogP -0.09, HBA 3, HBD 2, PSA 60.77, QED 0.6
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2
InChIKey: AYDBLCSLKNTEJL-ZIHBUVQPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to the dopamine transporter.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 289.33, ALogP 1.53, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): N=C(NO)c1cc(CN2C(=O)N(Cc3ccc(F)c(/C(N)=N/O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)ccc1F
InChIKey: GVWYIVARRNFICI-XWHIBYANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 642.71, ALogP 4.77, HBA 6, HBD 6, PSA 158.5, QED 0.06
Compound (SMILES): CN1CCN(c2cccc(-c3ccc(C(=O)Nc4ccc(Cl)cc4C(=O)Nc4ccc(Cl)cn4)cc3)c2)CC1
InChIKey: NSAUHJNSLPKLQA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 560.49, ALogP 6.31, HBA 5, HBD 2, PSA 77.57, QED 0.29
Compound (SMILES): CN1CCN(c2ccccc2-c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: FIXOUFMNZULNKP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 560.49, ALogP 6.31, HBA 5, HBD 2, PSA 77.57, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(-c2cccc(N3CCCCC3)c2)cc1
InChIKey: CHMXCZSZHNFHNW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 545.47, ALogP 7.55, HBA 4, HBD 2, PSA 74.33, QED 0.26
Compound (SMILES): COc1cc(C(=O)N2CCCC(N(C)C)c3sccc32)ccc1NC(=O)c1ccccc1-c1ccccc1
InChIKey: MKNXUJQNACYJMY-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibitory activity against arginine vasopressin V2 receptor using [3H]AVP as radioligand in rat adrenal medulla
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 525.67, ALogP 6.72, HBA 5, HBD 1, PSA 61.88, QED 0.3
Compound (SMILES): CCCc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1
InChIKey: IEOUCXLUAHBHLA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.44, ALogP 4.23, HBA 5, HBD 0, PSA 64.85, QED 0.63
Compound (SMILES): CN1CCC(=C2c3cc(C#N)ccc3CCn3cccc32)CC1
InChIKey: BUQZDJWQOJESIN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]- prazosin radioligand binding at the alpha 1-adrenergic binding site of calf cerebral cortex
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 303.41, ALogP 3.44, HBA 3, HBD 0, PSA 31.96, QED 0.75
Compound (SMILES): CN1CCC(=C2c3cc(Cl)ccc3CCn3cccc32)CC1
InChIKey: OAVSSHHXIPFXGN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]- prazosin radioligand binding at the alpha 1-adrenergic binding site of calf cerebral cortex
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 312.84, ALogP 4.23, HBA 2, HBD 0, PSA 8.17, QED 0.71
Compound (SMILES): O=C(c1ccccc1)N1CC[C@@H](O)[C@H](N2CCC(c3ccccc3)CC2)C1
InChIKey: JAZCWPBIWQFGKP-FGZHOGPDSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding affinity to VAChT
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 364.49, ALogP 3.14, HBA 3, HBD 1, PSA 43.78, QED 0.91
Compound (SMILES): CN(O)C(=O)/C=C/c1ccc2c(ccc3ccccc32)c1
InChIKey: YYXIRZNCGWVYCR-YRNVUSSQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 277.32, ALogP 3.85, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): COc1ccccc1-c1cc(/C=C2\C(=O)Nc3ncc(Br)cc32)cc(Br)c1O
InChIKey: RIJBDOXTEPVDPJ-APSNUPSMSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 8191 nM (pChEMBL 5.090000152587891)
Descriptors: MW 502.16, ALogP 5.48, HBA 4, HBD 2, PSA 71.45, QED 0.47
Compound (SMILES): CCCCCCC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: CQGUKDZSAPDCJL-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Stromelysin, matrix metalloprotease-3
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.44, ALogP 4.05, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): CC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: RTBMLCLTYAPKIF-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Stromelysin, matrix metalloprotease-3
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.31, ALogP 2.1, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1[N+](=O)[O-])Cc1ccccc1[N+](=O)[O-]
InChIKey: HWVIRUSPVVRQOV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase from human erythrocytes
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 724.99, ALogP 8.23, HBA 8, HBD 0, PSA 133.38, QED 0.05
Compound (SMILES): CCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)[C@H](C)CC)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1F
InChIKey: HBHXAVXLZKWCKM-PBFQYQTBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 622.8, ALogP 6.57, HBA 6, HBD 1, PSA 70.83, QED 0.23
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC#CCO
InChIKey: DUZPNAKTFLDXQA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 569.64, ALogP 2.81, HBA 11, HBD 2, PSA 145.23, QED 0.35
Compound (SMILES): COc1cc(CC(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: RPMPXKASBWJZPP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against Neurokinin 1(NK1) receptor from human IM-9 cells using [I]-Bolton Hunter labeled SP
Measurement: IC50 = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 654.64, ALogP 5.64, HBA 6, HBD 1, PSA 94.33, QED 0.29
Compound (SMILES): C#CCOc1nc(N2CCOCC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: HMDVOILXHRHOGL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 539.61, ALogP 3.45, HBA 10, HBD 1, PSA 125, QED 0.38
Compound (SMILES): CCCC(=O)NCC(=O)C(CC(=O)O)NC(=O)C(CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: UNVJMTSOZORVGT-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 548.6, ALogP 2.65, HBA 7, HBD 4, PSA 163.67, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C)C(C)O)cc2c1)C(C)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: NHXIZUYKZAXSCW-GDCLFUJVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested for HIV-1 protease inhibitory activity against plasmid pET9c-PR expressing HIV-1 protease.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 959.15, ALogP 2.4, HBA 12, HBD 10, PSA 308.12, QED 0.05
Compound (SMILES): Cc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIKey: IWXNKCVTYVGGPQ-CPRJBALCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 526.63, ALogP 4.42, HBA 5, HBD 1, PSA 92.78, QED 0.37
Compound (SMILES): Cc1nn(C)c2c(O)nc(-c3ccc(Cl)cc3[N+](=O)[O-])nc12
InChIKey: UFZSQEAHZSXQDS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 319.71, ALogP 2.61, HBA 7, HBD 1, PSA 106.97, QED 0.57
Compound (SMILES): Cc1nn(C)c2c(O)nc(-c3ccc(C(F)(F)F)cc3)nc12
InChIKey: VUBIUFHZWSMJIC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 308.26, ALogP 3.06, HBA 5, HBD 1, PSA 63.83, QED 0.75
Compound (SMILES): CCn1nc(C)c2nc(-c3ccncc3)nc(O)c21
InChIKey: RVODHCVGXAJDGJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 255.28, ALogP 1.92, HBA 6, HBD 1, PSA 76.72, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC(F)F)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: KXTISGVXSYBLGP-MQMFKJKRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 626.76, ALogP 6.63, HBA 6, HBD 1, PSA 70.83, QED 0.23
Compound (SMILES): CCn1nc(Cc2ccc(OC(F)F)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: QWGGANWFKFBCQI-NNYJQHGCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 612.74, ALogP 6.24, HBA 6, HBD 1, PSA 70.83, QED 0.26
Compound (SMILES): CCn1nc(Cc2ccccc2F)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: AMEANAGWRYNMDA-SBAONXBNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 578.75, ALogP 6.17, HBA 5, HBD 1, PSA 61.6, QED 0.33
Compound (SMILES): CCn1nc(Cc2ccccc2F)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: PQERIGBWDFXHHY-MRPJDYLLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 564.72, ALogP 5.78, HBA 5, HBD 1, PSA 61.6, QED 0.34
Compound (SMILES): CCn1nc(Cc2cccc(F)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: YJMCMZGIYUMSRA-HMQVCXRFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 604.79, ALogP 6.7, HBA 5, HBD 1, PSA 61.6, QED 0.28
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCN(CCCNS(C)(=O)=O)CC2)CC1
InChIKey: XGQQSLHOLGZTIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibitory activity against 5-hydroxytryptamine 4 receptor of guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 516.11, ALogP 1.78, HBA 7, HBD 3, PSA 117, QED 0.32
Compound (SMILES): C#CCOc1nc(-c2ccncc2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: OZBAKTZMSBVKFA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 531.59, ALogP 4.67, HBA 9, HBD 1, PSA 125.42, QED 0.29
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1
InChIKey: VADSOILOUXGLQQ-XMMPIXPASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of human sst1 receptor expressed in CHO cells
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 488.51, ALogP 6.22, HBA 2, HBD 3, PSA 73.57, QED 0.25
Compound (SMILES): CS(=O)(=O)Nc1cc(C(O)CNC2CCN(c3ccc(CC4N=C(N)NC4=O)cc3)CC2)ccc1O
InChIKey: KYRYOXUPNCHZBS-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Beta 3-adrenergic receptor agonistic activity, evaluated by measurement of cAMP accumulation in CHO cells.
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 516.62, ALogP 0.41, HBA 9, HBD 6, PSA 169.38, QED 0.26
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M3
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): O=C(O)Cc1ccccc1OCCC1Oc2ccccc2N(CCCCCCF)C1=O
InChIKey: UALXBJPTYCHHJQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 429.49, ALogP 4.41, HBA 4, HBD 1, PSA 76.07, QED 0.51
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)Nc2ccccc2)nc1C(=O)O
InChIKey: AZRZDILDBHZBRH-PKTZIBPZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 530.63, ALogP 4.54, HBA 5, HBD 5, PSA 141.14, QED 0.2
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCOC23CCCCC3)nc1C(=O)O
InChIKey: JICVNKHGPWAGMS-BJKOFHAPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 579.7, ALogP 4.69, HBA 7, HBD 3, PSA 138.93, QED 0.33
Compound (SMILES): O=C(O)Cc1ccccc1OCC[C@H]1Oc2ccccc2N(CCCCCCF)C1=O
InChIKey: UALXBJPTYCHHJQ-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 429.49, ALogP 4.41, HBA 4, HBD 1, PSA 76.07, QED 0.51
Compound (SMILES): N[C@@H](Cc1onc(O)c1-c1ccccc1O)C(=O)O
InChIKey: VZEDUFAJDGBEHT-ZETCQYMHSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Concentration which causes 50% reduction in receptor binding affinity against Ionotropic glutamate receptor ionotropic kainate using [3H]-kainic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.24, ALogP 0.71, HBA 6, HBD 4, PSA 129.81, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(Cl)cc2)nc1
InChIKey: IJZTYZVSNKJHIJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 383.81, ALogP 3.93, HBA 5, HBD 0, PSA 64.85, QED 0.68
Compound (SMILES): COc1ccc(OCc2ccccc2)c(CCN(C)C)c1
InChIKey: RPRUYWDHAFSOLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Antagonistic activity against 5-hydroxytryptamine 2B receptor obtained from rat stomach fundus preparation
Measurement: Kd = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 285.39, ALogP 3.38, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(C(=O)Nc2cnccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: WNMYANKPCWSMPM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 507.96, ALogP 3.95, HBA 6, HBD 3, PSA 144.14, QED 0.36
Compound (SMILES): CCN(CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(C)o1
InChIKey: LVLUGEIHRYDOGD-LEWJYISDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 497.6, ALogP 4.03, HBA 5, HBD 4, PSA 140.56, QED 0.32
Compound (SMILES): Cc1oc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NCc2ccccc2)nc1C(=O)O
InChIKey: MJVXDIGNCKNWHO-BJKOFHAPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 531.61, ALogP 4.48, HBA 5, HBD 5, PSA 149.35, QED 0.19
Compound (SMILES): CNC(=O)c1nc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)oc1C
InChIKey: GJMWRNQOTARVKK-BJKOFHAPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 536.68, ALogP 4.22, HBA 5, HBD 4, PSA 132.36, QED 0.33
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccc(N)cc1)C2C(=O)O
InChIKey: APSXUHZDZKOQMG-ZIHBUVQPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency for the inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 304.35, ALogP 1.36, HBA 5, HBD 2, PSA 92.86, QED 0.65
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)[N+]2(C)C
InChIKey: NRJDVMYLISHSNW-CIDNJEQPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency for the inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 318.39, ALogP 2.01, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2CCN(C)C[C@H]2C)cc1
InChIKey: JWKRKSZDOLYLPR-AUSIDOKSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity of [3H]DAMGO to the mu opioid receptor from rat brain
Measurement: Ki = 1511 nM (pChEMBL 5.820000171661377)
Descriptors: MW 379.55, ALogP 4.65, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): NC1=NCCCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: MGQKPZVSWAKTTK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 511.41, ALogP 4.8, HBA 6, HBD 3, PSA 112.71, QED 0.44
Compound (SMILES): NC1=NCCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: USRGEBOLBAUWHB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 497.39, ALogP 4.41, HBA 6, HBD 3, PSA 112.71, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(-c2cccc(N3CCNCC3)c2)cc1
InChIKey: JBIFABOLUMVXGZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 546.46, ALogP 5.97, HBA 5, HBD 3, PSA 86.36, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@H](/C=C/C(CCCc1ccccc1)CCCc1ccccc1)Cc1ccccc1
InChIKey: PGBHAUICLBMQEB-IQVVWPEVSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of calmodulin-independent form of myosin light chain kinase isolated from chicken gizzard.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 697.92, ALogP 3.75, HBA 6, HBD 6, PSA 176.64, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@H](CCCCc1ccccc1)Cc1ccccc1
InChIKey: BHMGGRANUSTRFF-AQCTUAEDSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of calmodulin-independent form of myosin light chain kinase isolated from chicken gizzard.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 553.7, ALogP 0.95, HBA 6, HBD 6, PSA 176.64, QED 0.16
Compound (SMILES): CCC(=O)CC(C)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
InChIKey: OHJCZAQLRWPYIZ-UHFFFAOYSA-N
Target: Glutathione S-transferase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09210
Assay: The compound was tested for it's inhibitory activity against Onchocerca volvulus Glutathione S-transferase 2
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 405.47, ALogP -0.64, HBA 7, HBD 5, PSA 175.89, QED 0.25
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCC2C)nc1C(=O)O
InChIKey: BWWBBAYBFCKZRO-KJMRNSNESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 550.7, ALogP 4.6, HBA 5, HBD 5, PSA 141.14, QED 0.25
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCC(O)CC2)nc1C(=O)O
InChIKey: ZEOPZXRWSAYYJV-ZYFYDLNSSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 553.66, ALogP 3.59, HBA 7, HBD 5, PSA 158.72, QED 0.26
Compound (SMILES): CN(O)C(=O)/C=C/c1ccc2ccc3ccccc3c2c1
InChIKey: IPSMBZZRHPTXDJ-YRNVUSSQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 277.32, ALogP 3.85, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(=O)Oc1ccc2c(c1)c1c(=O)oc(=O)[nH]c1n2CCc1ccccc1
InChIKey: GWRWXRBOGIEGRP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase.
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 364.36, ALogP 2.6, HBA 6, HBD 1, PSA 94.3, QED 0.44
Compound (SMILES): COc1ccc(Br)c(O)c1C(=O)NCC1CCCN1Cc1ccccc1
InChIKey: MBIMLBIDRSPVIF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was determined in vitro
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 419.32, ALogP 3.56, HBA 4, HBD 2, PSA 61.8, QED 0.75
Compound (SMILES): CCC1(c2ccc(-c3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: XWZIZWWEAJZAMO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Stromelysin, matrix metalloprotease-3
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 308.34, ALogP 2.37, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): CCCCCCC1(c2ccc(-c3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: KYTLMUVGULFASG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gelatinase A, matrix metalloprotease-2
Measurement: IC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 364.45, ALogP 3.93, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(S(=O)(=O)c5ccccc5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: MLKJWAJODRUMOO-RFUUAGDRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 700.92, ALogP 6.86, HBA 7, HBD 1, PSA 95.74, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(S(=O)(=O)c5ccccc5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: MLKJWAJODRUMOO-CRJIABDTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 700.92, ALogP 6.86, HBA 7, HBD 1, PSA 95.74, QED 0.16
Compound (SMILES): CCCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)C)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1
InChIKey: XLIWORCNUUZJJY-LOZBNSEJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 618.84, ALogP 6.82, HBA 6, HBD 1, PSA 70.83, QED 0.2
Compound (SMILES): CC(C)[C@@H](C(=O)N[C@H]1c2ccccc2CC1O)[C@@H](O)[C@H](O)C(CC1CCCCC1)NC(=O)c1ncccc1OCSc1ccccc1
InChIKey: CXUWNYNSHWEIGK-VYRMIFMESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 661.86, ALogP 5.05, HBA 8, HBD 5, PSA 141.01, QED 0.12
Compound (SMILES): CCCc1sc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)O
InChIKey: AMWBNAUCSURVEV-BJKOFHAPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of Endothelin-1 binding to Endothelin A receptor binding sites in MMQ cell membranes
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 567.76, ALogP 5.68, HBA 5, HBD 4, PSA 127.42, QED 0.24
Compound (SMILES): CCCc1oc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)O
InChIKey: FANQEOMAOLAPAO-BJKOFHAPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of Endothelin-1 binding to Endothelin A receptor binding sites in MMQ cell membranes
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 551.69, ALogP 5.21, HBA 5, HBD 4, PSA 140.56, QED 0.26
Compound (SMILES): CCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)C)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1F
InChIKey: AZCPMEMQWSWETI-PEMZAYNASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 608.77, ALogP 6.17, HBA 6, HBD 1, PSA 70.83, QED 0.27
Compound (SMILES): CCn1nc(Cc2ccc(OC)c(C#N)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: VWCSGFVUTGZUSN-HWCFGDHISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 615.79, ALogP 5.91, HBA 7, HBD 1, PSA 94.62, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC)c(C#N)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: JLQAWCSYGCHXFR-XWHDRLKKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 615.79, ALogP 5.91, HBA 7, HBD 1, PSA 94.62, QED 0.27
Compound (SMILES): O=C(CCC(=O)N1CCC[C@H]1C(=O)O)C(Cc1ccccc1)NC(=O)C1CCCO1
InChIKey: JIBWSSPYJVGWAI-HFCFLWKCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.47, ALogP 1.32, HBA 5, HBD 2, PSA 113.01, QED 0.63
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1n(C)c(=O)n2-c1c(C)cc(C)cc1C
InChIKey: YUPLQDCEQRLUCI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]TYR-oCRH as the displaced radioligand
Measurement: Ki = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 413.52, ALogP 2.45, HBA 8, HBD 0, PSA 74.41, QED 0.56
Compound (SMILES): CCn1nc(Cc2ccc(C#N)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: OLUONKODHNDKJM-HQRWHSCBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 585.77, ALogP 5.9, HBA 6, HBD 1, PSA 85.39, QED 0.34
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: HZOYLPFKACREDG-AASOTOJGSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Inhibition of specific binding of [125I]-Tyr3-NT(1-13) to NT receptors in neonatal mouse whole brain (minus cerebellum)
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1603.89
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCN(CCCCCN)CC2)CC1
InChIKey: RDXMMAKHRJWBIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibitory activity against 5-hydroxytryptamine 4 receptor of guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 466.07, ALogP 2.97, HBA 6, HBD 3, PSA 96.85, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)C(=O)O)c2c1
InChIKey: GNSOUSOCISFCDV-MHZLTWQESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 553.62, ALogP 5.67, HBA 6, HBD 4, PSA 142.25, QED 0.2
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccc(NS(=O)(=O)C(F)(F)F)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIKey: PYQMCPAHUMCVIU-VWLOTQADSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 643.64, ALogP 5.97, HBA 7, HBD 4, PSA 159.32, QED 0.15
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIKey: BSDJZQSNAUWLEB-RUZDIDTESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 512.57, ALogP 5.41, HBA 6, HBD 4, PSA 133.38, QED 0.23
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: RGGBJXQQHOWVSH-ZWKOTPCHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Affinity for alpha4-beta1 integrin from HL60 cell lysate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 511.38, ALogP 3.25, HBA 6, HBD 2, PSA 113.01, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1cc(C(O)CNC2CCN(c3ccc(/C=C4\N=C(N)NC4=O)cc3)CC2)ccc1O
InChIKey: ZESZFZAGJRRLFK-NDENLUEZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Beta 3-adrenergic receptor agonistic activity, evaluated by measurement of cAMP accumulation in CHO cells.
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 514.61, ALogP 0.84, HBA 9, HBD 6, PSA 169.38, QED 0.22
Compound (SMILES): COc1ccc(CCNCC(O)C2=COc3ccccc3O2)cc1OC
InChIKey: IVPKTYYMHHZYTH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonist activity of compound against Beta-1 adrenergic receptor in isolated guinea pig left atria
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 357.41, ALogP 2.51, HBA 6, HBD 2, PSA 69.18, QED 0.71
Compound (SMILES): N=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)c1ccccc1
InChIKey: MKJHQNPSJUWWHN-HSZRJFAPSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of human sst1 receptor expressed in CHO cells
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 405.51, ALogP 5.46, HBA 2, HBD 4, PSA 80.35, QED 0.22
Compound (SMILES): O=C(O)Cc1ccccc1OCC[C@@H]1Oc2ccccc2N(CCCCCCF)C1=O
InChIKey: UALXBJPTYCHHJQ-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 429.49, ALogP 4.41, HBA 4, HBD 1, PSA 76.07, QED 0.51
Compound (SMILES): CC(C)(C)NCC(O)C1=COc2ccccc2O1
InChIKey: ZGYGPFMXHNKTIY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonist activity of compound against Beta-1 adrenergic receptor in isolated guinea pig left atria
Measurement: Kd = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 249.31, ALogP 2.05, HBA 4, HBD 2, PSA 50.72, QED 0.86
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2CCN(CC3CC3)C[C@@H]2C)cc1
InChIKey: IUJRGVLXTDRYRT-HFZDXXHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity of [3H]DAMGO to the mu opioid receptor from rat brain
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 419.61, ALogP 5.43, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): CN1C(O)=C(C(=O)Nc2ccc(Br)cc2Br)c2cc(Cl)ccc2S1(=O)=O
InChIKey: YGLJCPOBGVXDAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE2 production('+' indicates 90-110% inhibition)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 522.6, ALogP 4.36, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N[C@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](CCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: YOXLQAUWFXIQGK-FKAQGNMISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Inhibition of LVP stimulated adenylate cyclase activity in pig kidney medullary membrane
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 968.26, ALogP 0.81, HBA 12, HBD 10, PSA 317.34, QED 0.05