lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1Br
InChIKey: VKLLZQMEARLUIW-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 476.27, ALogP 4.13, HBA 6, HBD 0, PSA 74.08, QED 0.57
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2)C(C)C)cc1
InChIKey: DASGRKPWAFYAFD-YOJJAIPISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 530.62, ALogP 4.78, HBA 6, HBD 2, PSA 97.33, QED 0.41
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCC(C)CC2)nc1C(=O)O
InChIKey: NOWOXBNBLMDHNY-VJZJYSEDSA-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 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 550.7, ALogP 4.6, HBA 5, HBD 5, PSA 141.14, QED 0.25
Compound (SMILES): COc1ccc(-n2nc(C#CC(C)N(O)C(=O)N3CCCCC3)cc2-c2ccc(Cl)cc2)cc1
InChIKey: KCSUHOHSUABJRK-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 478.98, ALogP 5.24, HBA 5, HBD 1, PSA 70.83, QED 0.32
Compound (SMILES): COc1ccc(C/C(C(=O)c2ccc(OC)cc2)=C(/C(=O)O)c2ccc3c(c2)OCO3)cc1
InChIKey: DJISVZCVKMVNQB-FLFQWRMESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 446.46, ALogP 4.4, HBA 6, HBD 1, PSA 91.29, QED 0.41
Compound (SMILES): CN(C)C(=N)NC1=NC(=O)/C(=C/c2ccc(N3CCC(NC[C@H](O)COc4ccc(O)c5c4CCC(=O)N5)CC3)cc2)S1
InChIKey: DNHMCICLDPXBHZ-BABSMXRMSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 607.74, ALogP 2.33, HBA 9, HBD 6, PSA 162.61, QED 0.11
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@]3(CCCO3)CCO2)cc1
InChIKey: IHUFLBPRZYZSHR-WPJHEWCLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for binding affinity against HIV protease
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 574.74, ALogP 3.16, HBA 7, HBD 2, PSA 114.4, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]2C[C@]3(CCCO3)CCO2)cc1
InChIKey: IHUFLBPRZYZSHR-CIXDGQAGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for binding affinity against HIV protease
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 574.74, ALogP 3.16, HBA 7, HBD 2, PSA 114.4, QED 0.4
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)Oc1ccccc1
InChIKey: RLATZNIHDCUZGM-OTBHMBEGSA-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 365.43, ALogP 3.3, HBA 5, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): COC1=CC2CCC1C1Oc3ccccc3C(=O)[C@]21C#N
InChIKey: UNBSASXLTQUUMJ-XAKQPEKYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibitory activity against Butyrylcholinesterase
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 281.31, ALogP 2.71, HBA 4, HBD 0, PSA 59.32, QED 0.79
Compound (SMILES): CC(=N)N(C)CCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: NOISQJMTOKEJSD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 527.46, ALogP 5.25, HBA 5, HBD 3, PSA 101.42, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@]1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: SCAQEXMVOPQFKF-IDNAVRPDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was measured using [3H]naltrindole against Opioid receptor delta 1 of rat brain
Measurement: Ki = 0.515 nM (pChEMBL 9.289999961853027)
Descriptors: MW 836.99, ALogP -0.18, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(-c2cccc(N3CCC(C(=O)O)CC3)c2)cc1
InChIKey: MRHKZGAUAUMYTL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 589.48, ALogP 6.86, HBA 5, HBD 3, PSA 111.63, QED 0.22
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(-c2ccccc2N2CCC(C(=O)O)CC2)cc1
InChIKey: DFODFKSDZXIEHN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 589.48, ALogP 6.86, HBA 5, HBD 3, PSA 111.63, QED 0.22
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(-c2cccc(N3CCC(O)CC3)c2)cc1
InChIKey: WLLBDMFOJFBEFX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 561.47, ALogP 6.52, HBA 5, HBD 3, PSA 94.56, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)[C@](CC(=O)O)(C(=O)[C@H](N)Cc3ccccc3)C[C@H]12
InChIKey: SFYFAXOLSVDJLP-SWKAJHDVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding of [3H]propionyl-CCK-8 to Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 645.76, ALogP 3.08, HBA 7, HBD 5, PSA 183.92, QED 0.2
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(N)=O
InChIKey: VYEUAVNMANWCSE-ULQDDVLXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of rat recombinant PTP1B (1 to 321 residues) expressed in Escherichia coli BL21 assessed as inhibition constant using pNPP as substrate
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 530.56, ALogP -0.96, HBA 8, HBD 6, PSA 231.29, QED 0.15
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)O
InChIKey: PUAJYWYRZTYQKS-GOTSBHOMSA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 599.64, ALogP 1.77, HBA 7, HBD 6, PSA 208.43, QED 0.13
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c2c(C(=O)c3ccc(Cn4c(C)nc5cnccc54)cc3)c[nH]c12
InChIKey: ZNHBKGCJMBDLGW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 482.5, ALogP 4.07, HBA 8, HBD 1, PSA 116.17, QED 0.29
Compound (SMILES): Cc1ccc(C)c2c(C(=O)c3ccc(Cn4c(C)nc5cnccc54)cc3)c[nH]c12
InChIKey: CMTYASCSOPLSAO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 394.48, ALogP 5.12, HBA 4, HBD 1, PSA 63.57, QED 0.43
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(C)nc1OCC#CCO
InChIKey: XSBZKVKTYQWLQU-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 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 470.51, ALogP 2.46, HBA 9, HBD 2, PSA 132.76, QED 0.48
Compound (SMILES): Nc1nc(O)c2nnn(CCCCCP(=O)(O)O)c2n1
InChIKey: BLMANVQMJUPUCT-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: In vitro inhibition of purine nucleoside phosphorylase isolated from human erythrocytes.
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 302.23, ALogP -0.14, HBA 8, HBD 4, PSA 160.27, QED 0.42
Compound (SMILES): CCCCC[C@@H](C)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: HTJZHVCGODLWLI-QLVMHMETSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity was measured against 5-hydroxytryptamine 2A receptor by displacement of [3H]- ketanserin by lysergic acid amides
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 365.52, ALogP 4.12, HBA 2, HBD 2, PSA 48.13, QED 0.76
Compound (SMILES): Cc1nc(O)c(CCc2nc3ccccc3o2)cc1CO
InChIKey: YXTBBWMFLQLECP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 284.31, ALogP 2.51, HBA 5, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2CC(=O)C(C)(C)C
InChIKey: NCKHQIPMPUHWKN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 522.61, ALogP 5.38, HBA 8, HBD 0, PSA 96.08, QED 0.21
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCO
InChIKey: VXJUFLPIZFIKQL-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 541.59, ALogP 1.99, HBA 11, HBD 2, PSA 145.23, QED 0.38
Compound (SMILES): Nc1nc(O)c2ncn(CCCCCCC(F)(F)P(=O)(O)O)c2n1
InChIKey: BARRJZXQLYZAHX-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: In vitro inhibition of purine nucleoside phosphorylase isolated from human erythrocytes.
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 365.28, ALogP 1.84, HBA 7, HBD 4, PSA 147.38, QED 0.41
Compound (SMILES): CCC[C@@H](C)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: JGLCNUHMSLNTLJ-ZXYWRSMDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity was measured against 5-hydroxytryptamine 2A receptor by displacement of [3H]- ketanserin by lysergic acid amides
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 337.47, ALogP 3.34, HBA 2, HBD 2, PSA 48.13, QED 0.9
Compound (SMILES): CCC(CC)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: ZQONRMXCBQXYCK-AUUYWEPGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity was measured against 5-hydroxytryptamine 2A receptor by displacement of [3H]- ketanserin by lysergic acid amides
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 337.47, ALogP 3.34, HBA 2, HBD 2, PSA 48.13, QED 0.9
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OCC#CCO
InChIKey: PYTGPPKMIDNVTB-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 533.57, ALogP 3.22, HBA 10, HBD 2, PSA 145.65, QED 0.31
Compound (SMILES): CC(C)c1cc2c3ccccc3nc-2c(O)n1CC(=O)NC(C(=O)C(F)(F)F)C(C)C
InChIKey: WPHGJBGLRVSMEG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE) mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 435.45, ALogP 4.24, HBA 5, HBD 2, PSA 84.22, QED 0.61
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CC(=O)NCCO)cc3)c3ncnc(N)c23)c1
InChIKey: FPPFXZVOJMZPIB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Tested for inhibition of protein tyrosine kinase c-Src phosphorylation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.47, ALogP 2.33, HBA 7, HBD 3, PSA 115.29, QED 0.43
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)nc(C(C)(C)C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: DYQGLHRGCMDZOQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 496.66, ALogP 5.66, HBA 5, HBD 3, PSA 104.01, QED 0.24
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(C)c[nH]3)cc2)cc1OC
InChIKey: IUFUTNJTGYHQHZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro beta-1 adrenergic receptor activity was determined via inhibition of the positive chronotropic actions of isoproterenol in isolated guinea pig atrial preparations
Measurement: Kd = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 411.5, ALogP 2.97, HBA 6, HBD 3, PSA 88.63, QED 0.42
Compound (SMILES): CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: RFEXMZCPQGEUSL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 468.61, ALogP 4.92, HBA 5, HBD 3, PSA 104.01, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2)cc1)Nc1ccccc1C(=O)O
InChIKey: AIGCPSYTABFABO-NTCAYCPXSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro binding affinity towards LTB4 receptor determined by measuring the displacement of [3H]LTB4 from isolated neutrophils
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 343.38, ALogP 4.7, HBA 2, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: YIAJMLCAZWXFKO-QBHOUYDASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 568.63, ALogP 3.52, HBA 7, HBD 4, PSA 146.6, QED 0.19
Compound (SMILES): N=C(N)NCc1cccc(-c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)c1
InChIKey: HDUWJBVQDKDXSQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 533.42, ALogP 5.54, HBA 4, HBD 5, PSA 132.99, QED 0.16
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1nc(OC)n2-c1ccc(C(C)C)cc1Br
InChIKey: GJKNIAQOFDDUTO-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 460.42, ALogP 5.64, HBA 6, HBD 0, PSA 56.07, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCCCC2)cc1
InChIKey: NSLIMXNKWQGFHB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 483.4, ALogP 5.88, HBA 4, HBD 2, PSA 74.33, QED 0.46
Compound (SMILES): CC(=N)NCc1cccc(-c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)c1
InChIKey: FFYARTBJFPGFQN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 532.43, ALogP 6.65, HBA 4, HBD 4, PSA 106.97, QED 0.16
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@@H](C)COCc1ccccc1)Cc1ccccc1
InChIKey: VZSFRNYJUWLOQX-GQJWQVMOSA-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 595.74, ALogP 0.94, HBA 7, HBD 6, PSA 185.87, QED 0.14
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)CO)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)OCc1ccccc1
InChIKey: BFGGUSIFWZNZMT-YUKXHEHUSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of native form of chicken MLCK (myosin light chain kinase)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 626.71, ALogP -1.22, HBA 9, HBD 7, PSA 232.04, QED 0.1
Compound (SMILES): CN1CCc2cc(O)c(O)c3c2c(cn3-c2ccc(F)cc2)C1
InChIKey: IISOLZDJGFCWCP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity for Dopamine receptor D1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 312.34, ALogP 3.17, HBA 4, HBD 2, PSA 48.63, QED 0.68
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCN(Cc3cccnc3)c3sccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: ZEHNRQNEVWJTIS-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 544.68, ALogP 7.12, HBA 5, HBD 1, PSA 65.54, QED 0.25
Compound (SMILES): COc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1
InChIKey: WCJVICQJLSYOTE-BYHVZLFPSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P22513
Assay: Inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 620.56, ALogP 2.77, HBA 11, HBD 5, PSA 190.18, QED 0.14
Compound (SMILES): Cc1cccc(CNC(=O)c2cccc(-c3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c1C
InChIKey: CLPXFLZILPINBV-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 437.52, ALogP 3.76, HBA 4, HBD 2, PSA 100.54, QED 0.59
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)OCCc1ccccc1
InChIKey: WSTBUYSFCXEAIP-AEAFLJPSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 393.48, ALogP 3.48, HBA 5, HBD 0, PSA 55.84, QED 0.7
Compound (SMILES): CCC(CC(C)=O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
InChIKey: QPBRPHPUPVRBQL-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 405.47, ALogP -0.64, HBA 7, HBD 5, PSA 175.89, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)nc1
InChIKey: JRYCOLAIIGHRBC-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 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 446.25, ALogP 4.12, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): N#Cc1ccc(Br)cc1COc1cccc(/C(O)=C/C(=O)C(=O)O)c1
InChIKey: VYCNWMKEDMIMAF-PXNMLYILSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 402.2, ALogP 3.45, HBA 5, HBD 2, PSA 107.62, QED 0.44
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)[C@@H]2CCN(CC3CC3)C[C@@H]2C)cc1
InChIKey: KEHOXWIRLSRNHN-KDYSTLNUSA-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 > 6536 nM (pChEMBL 5.184999942779541)
Descriptors: MW 449.64, ALogP 5.44, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): CCC/C=C/CSCC1C2CCC(O2)C1C/C=C\CCCC(=O)O
InChIKey: QXBFRDGMYMBQMJ-YQDRFQIPSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro inhibition of arachidonic acid induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 352.54, ALogP 5.07, HBA 3, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): CN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: MNVTXUPCTQRIEV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 443.33, ALogP 4.95, HBA 4, HBD 2, PSA 74.33, QED 0.57
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)[C@@H]2CCN(CC3CC3)C[C@H]2C)cc1
InChIKey: KEHOXWIRLSRNHN-JIPXPUAJSA-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 > 6536 nM (pChEMBL 5.184999942779541)
Descriptors: MW 449.64, ALogP 5.44, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCc3ccccc32)nc1C(=O)O
InChIKey: LMXDEICEQNKLIC-GDRMZMBQSA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 585.71, ALogP 5.36, HBA 6, HBD 4, PSA 138.49, QED 0.2
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCC(C)CC2)nc1C(=O)O
InChIKey: CUXQJQJNEAEYGC-NWOKVLSISA-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 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 551.69, ALogP 4.87, HBA 6, HBD 4, PSA 138.49, QED 0.28
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCC2)nc1C(=O)O
InChIKey: PNGMJLBWDFGXTE-FCHUYYIVSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 523.63, ALogP 4.23, HBA 6, HBD 4, PSA 138.49, QED 0.31
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCC(C)C2)nc1C(=O)O
InChIKey: AJFKBUVXIDWTCP-NWOKVLSISA-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 551.69, ALogP 4.87, HBA 6, HBD 4, PSA 138.49, QED 0.28
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCC(C)C2)nc1C(=O)O
InChIKey: YODBGBBLOOMVGQ-VJZJYSEDSA-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 = 26 nM (pChEMBL 7.579999923706055)
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)NC2CCCCC2C)nc1C(=O)O
InChIKey: OHRLDMJCZCASBH-IIVGNXFFSA-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 551.69, ALogP 4.87, HBA 6, HBD 4, PSA 138.49, QED 0.28
Compound (SMILES): O=C1N=C(N2CCCCC2)S/C1=C\c1ccc(N2CCC(NC[C@H](O)COc3cccc4[nH]c(O)nc34)CC2)cc1
InChIKey: VRPNZOWTWRCSGE-ZVSVJSTQSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 576.72, ALogP 3.72, HBA 9, HBD 4, PSA 126.31, QED 0.3
Compound (SMILES): CCCNC(=O)N(O)C(C)C#Cc1cc(-c2ccc(Cl)cc2)n(-c2ccc(OC)cc2)n1
InChIKey: JXEOEDBENBQXNY-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 452.94, ALogP 4.75, HBA 5, HBD 2, PSA 79.62, QED 0.32
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cccc(-c3ccccc3)c2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)O
InChIKey: MYZAJWFKCUWICK-FIMFPACCSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus NS3 protease
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 672.82, ALogP 4.07, HBA 6, HBD 4, PSA 154.14, QED 0.23
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(COc2ccccc2)c1
InChIKey: RQGPHJUEJRVLGH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 298.29, ALogP 2.49, HBA 4, HBD 1, PSA 80.67, QED 0.48
Compound (SMILES): Nc1nc2[nH]c(S)nc2c(=O)[nH]1
InChIKey: JHEKNTQSGTVPAO-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR assay based alternative equilibrium affinity method in presence of AMP-CPP
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 183.2, ALogP -0.48, HBA 5, HBD 4, PSA 100.45, QED 0.41
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1cccc(CCCCCc3cccnc3)c1)c1ccc(F)cc21
InChIKey: WTEIAUJWYKFJJY-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested for thromboxane antagonist potency (pA2) against U 44619 induced platelet aggregation using human platelet rich plasma
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 484.62, ALogP 7.07, HBA 3, HBD 1, PSA 55.12, QED 0.24
Compound (SMILES): COc1cc(C)c(O)cc1CC(C)N
InChIKey: UVEGZSXIBVSOJB-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 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 195.26, ALogP 1.6, HBA 3, HBD 2, PSA 55.48, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(-c2ccccc2N2CCNCC2)cc1
InChIKey: NRANTPWFPSRULP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 546.46, ALogP 5.97, HBA 5, HBD 3, PSA 86.36, QED 0.28
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)N2CCCC(C(=O)O)C2)c(Cl)c1Cl
InChIKey: GKORLDUEXWMZDW-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 492.47, ALogP 6.69, HBA 3, HBD 1, PSA 57.61, QED 0.49
Compound (SMILES): CCCC(CCS)S(=O)(=O)c1ccc(OC)cc1
InChIKey: SHMJSERYBLZGBT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 288.43, ALogP 2.96, HBA 4, HBD 1, PSA 43.37, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)CC(C)(C)CS)cc1
InChIKey: VUWUUGVWGHAIEA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 274.41, ALogP 2.42, HBA 4, HBD 1, PSA 43.37, QED 0.84
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1OCCOCCOC)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: BGQDLALVCNTMCA-SISCPNMGSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 751.97, ALogP 4.51, HBA 9, HBD 6, PSA 184.13, QED 0.08
Compound (SMILES): Nc1nc(O)c2nnn(COCCCCP(=O)(O)O)c2n1
InChIKey: ORKGRMGLMOIQME-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: In vitro inhibition of purine nucleoside phosphorylase isolated from human erythrocytes.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 318.23, ALogP -0.56, HBA 9, HBD 4, PSA 169.5, QED 0.38
Compound (SMILES): Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(F)c23)cc1
InChIKey: UUBPYGSOQDUUAD-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 455.49, ALogP 4.64, HBA 6, HBD 0, PSA 73.02, QED 0.37
Compound (SMILES): COc1cccc2c1CCC=C2CCCN1CCN(c2ccccn2)CC1
InChIKey: BNFNIRJQEHBDDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 363.51, ALogP 4.02, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccccc1CO
InChIKey: BWRBVBFLFQKBPT-UHFFFAOYSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecanoic acid as substrate assessed as HHQ formation preincubated for 10 mins followed by substrate addition by HPLC/MS-MS analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 153.14, ALogP 1.09, HBA 3, HBD 1, PSA 63.37, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccccc1CCl
InChIKey: BXCBUWKTXLWPSB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 171.58, ALogP 2.33, HBA 2, HBD 0, PSA 43.14, QED 0.39
Compound (SMILES): COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(OC)c2)ccc1O
InChIKey: MATGKVZWFZHCLI-LSDHHAIUSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]DHT from human serum SHBG
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 358.39, ALogP 2.69, HBA 6, HBD 2, PSA 85.22, QED 0.77
Compound (SMILES): CCC(C)c1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: YRGZLJWUMMQQED-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 496.66, ALogP 5.88, HBA 5, HBD 3, PSA 104.01, QED 0.22
Compound (SMILES): Cc1nc(O)c(CCc2nc3ccccc3o2)cc1-c1ccccc1
InChIKey: JOFCFELBJMWFCA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 330.39, ALogP 4.69, HBA 4, HBD 1, PSA 59.15, QED 0.59
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c4ccccc4n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: DZLGSWPXZYDHBD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 489.62, ALogP 6.12, HBA 4, HBD 3, PSA 91.12, QED 0.21
Compound (SMILES): COc1ccc(C(=O)O)cc1NC(=O)/C=C(\C)c1ccc(-c2ccccc2)cc1
InChIKey: WDYAZENQUFVUBD-JQIJEIRASA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro binding affinity towards LTB4 receptor determined by measuring the displacement of [3H]LTB4 from isolated neutrophils
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 387.44, ALogP 5.1, HBA 3, HBD 2, PSA 75.63, QED 0.58
Compound (SMILES): COc1ccc(C(=O)O)cc1NC(=O)[C@H]1C[C@@H]1c1ccc(-c2ccccc2)cc1
InChIKey: LIYUGCBTHQWVSE-UXHICEINSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro binding affinity towards LTB4 receptor determined by measuring the displacement of [3H]LTB4 from isolated neutrophils
Measurement: IC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 387.44, ALogP 4.8, HBA 3, HBD 2, PSA 75.63, QED 0.64
Compound (SMILES): N=C(N)c1ccc2ccc(Cn3c4ccccc4c4ccc(OC5CCNCC5)cc43)cc2c1
InChIKey: GIXKBVCWMSZXME-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.57, ALogP 5.41, HBA 4, HBD 3, PSA 76.06, QED 0.25
Compound (SMILES): Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(OC(=O)N(C)C)c23)cc1F
InChIKey: WUKANRUAGHCRID-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 542.57, ALogP 4.7, HBA 8, HBD 0, PSA 102.56, QED 0.3
Compound (SMILES): Cc1nn(C)c2c(O)nc(-c3ccccc3)nc12
InChIKey: PNSRWLNDKMFDNB-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 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 240.27, ALogP 2.04, HBA 5, HBD 1, PSA 63.83, QED 0.71
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc21
InChIKey: AYFOSKIMJSPZRM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 332.8, ALogP 2.65, HBA 7, HBD 3, PSA 87.89, QED 0.64
Compound (SMILES): NCc1ccccc1-c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: LPCINVCZMCLEGM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 456.93, ALogP 5.37, HBA 4, HBD 3, PSA 97.11, QED 0.36
Compound (SMILES): COC(=O)C(Cc1cccc(CN)c1)NC(=O)CCCNC(=O)C[C@@H]1NC(=O)[C@@H](CC(=O)NCCCC(=O)NC(Cc2cccc(CN)c2)C(=O)OC)NC1=O
InChIKey: COXCETVPGDANPN-WNUBJLNHSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human Tryptase beta was evaluated
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 780.88, ALogP -1.74, HBA 12, HBD 8, PSA 279.24, QED 0.05
Compound (SMILES): O=C1NC(=O)C(CCO)(c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: FYEUWTVOOOULEH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gelatinase A, matrix metalloprotease-2
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 340.34, ALogP 1.47, HBA 5, HBD 3, PSA 104.73, QED 0.71
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2C(=O)OCCc1ccc(N=[N+]=[N-])c(I)c1
InChIKey: PFEYQHAJVMQAQQ-NFAVZRQZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 550.83, ALogP 6.24, HBA 4, HBD 0, PSA 78.3, QED 0.14
Compound (SMILES): CCCCc1nc2c(C)cc(C)nc2n1C1CCc2cc(-c3ccccc3-c3nn[nH]n3)ccc21
InChIKey: HBYVOFWUGXPDMO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after 60 mins by scintillation counting
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 463.59, ALogP 5.77, HBA 6, HBD 1, PSA 85.17, QED 0.35
Compound (SMILES): CN1CCN(C2=Cn3cccc3Sc3ccccc32)CC1
InChIKey: JFLBTRDHDHTNGX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]7-OH-DPAT binding to Dopamine D3 receptor expressed in Sf9 cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 297.43, ALogP 3.16, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1
InChIKey: JSZHWOWPVKVBDD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.39, ALogP 3.58, HBA 5, HBD 0, PSA 64.85, QED 0.71
Compound (SMILES): COc1ccc(-n2nc(C#CC(C)N(O)C(=O)c3ccccc3)cc2-c2ccc(Cl)cc2)cc1
InChIKey: DCKJVBKCWKQCLY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) using broken rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 471.94, ALogP 5.47, HBA 5, HBD 1, PSA 67.59, QED 0.24
Compound (SMILES): CN1CCc2cc(O)c(O)c3c2C(C1)CN3c1ccc(F)cc1
InChIKey: QGDRDWYAKNWQPW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity for Dopamine receptor D1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 314.36, ALogP 2.96, HBA 4, HBD 2, PSA 46.94, QED 0.79
Compound (SMILES): CN1CCc2cccc3c2C(C1)CN3c1ccc(F)cc1
InChIKey: SVMZEPNYJCPPQZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity for Dopamine receptor D1
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 282.36, ALogP 3.55, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): Fc1ccc(N2CC3CNCCc4cccc2c43)cc1
InChIKey: JPDOPMUPXBQWBY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity for Dopamine receptor D1
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 268.34, ALogP 3.21, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Cc1ccccc1CNC(=O)c1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1
InChIKey: AFMMNWDNWFDNAJ-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 423.49, ALogP 3.45, HBA 4, HBD 2, PSA 100.54, QED 0.61
Compound (SMILES): Cc1cccc(CNC(=O)c2cccc(-c3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c1
InChIKey: JZSGKCNSPZBKTO-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 423.49, ALogP 3.45, HBA 4, HBD 2, PSA 100.54, QED 0.61
Compound (SMILES): N#Cc1c(Cl)cccc1COc1cccc(/C(O)=C/C(=O)C(=O)O)c1
InChIKey: RBIJADKYEGUXJX-PXNMLYILSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 357.75, ALogP 3.34, HBA 5, HBD 2, PSA 107.62, QED 0.47
Compound (SMILES): C/C=C1/C(=O)N2C(C(=O)[O-])=C3CCSCC3[C@@H]12.[Na+]
InChIKey: SLAXPFMAFOOTKA-WYMYWUGGSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: The compound was tested for its inhibitory activity towards Class A TEM-1 beta-lactamase from Escherichia coli at 0.3 umol
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 251.31, ALogP 1.25, HBA 3, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): CCCCC(O)CSCC1C2CCC(O2)C1C/C=C\CCCC(=O)O
InChIKey: HUOIPUKSNAXOPY-XQRVVYSFSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro inhibition of arachidonic acid induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 370.56, ALogP 4.27, HBA 4, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(C(=O)Nc2ccc(Br)cn2)c1
InChIKey: GTIRPBJPOACCKD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 608.47, ALogP 4.62, HBA 6, HBD 4, PSA 160.35, QED 0.24
Compound (SMILES): Nc1ccc(NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(C(=O)Nc2ccc(Br)cn2)c1
InChIKey: BCTHOXQGNCNZPW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 566.44, ALogP 4.25, HBA 6, HBD 4, PSA 157.27, QED 0.26
Compound (SMILES): CC(C)COC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: NXECVPHQZCMEAU-LKPSMAIBSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: The compound was tested in vitro for its inhibitory activity against human urokinase enzyme, activity expressed as IC50
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 416.48, ALogP -1.97, HBA 7, HBD 7, PSA 190.1, QED 0.17
Compound (SMILES): NC(CCC(=O)NC(CSC(CC(=O)O)C(=O)O)C(=O)NCC(=O)O)C(=O)O
InChIKey: PWCIUOASSAHGHI-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 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 423.4, ALogP -2.47, HBA 8, HBD 7, PSA 233.42, QED 0.15
Compound (SMILES): CCC(C#Cc1cc(-c2ccc(Cl)cc2)n(-c2ccc(OC)cc2)n1)N(O)C(N)=O
InChIKey: XCCCFZCTDKQFNN-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 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 424.89, ALogP 4.1, HBA 5, HBD 2, PSA 93.61, QED 0.37
Compound (SMILES): COc1ccc(-n2nc(C#CC(C)N(O)C(=O)N3CCOCC3)cc2-c2ccc(Cl)cc2)cc1
InChIKey: BRTBFGMBOCIGLD-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 480.95, ALogP 4.08, HBA 6, HBD 1, PSA 80.06, QED 0.35
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(-c2cccc(C(=O)N3CCOCC3)c2)cc1
InChIKey: UCMBDRQALYRYLV-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 389.43, ALogP 1.68, HBA 5, HBD 1, PSA 100.98, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)C1=C(CCC(C)(C)O1)C(=O)C2=O
InChIKey: AHYLLBLHUFMUFC-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of His-tagged human MALT1 (catalytic domain-339-719 aa) by fluorescence based assay using 25 uM Ac-LRSR-AMC as substrate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 302.33, ALogP 2.77, HBA 5, HBD 0, PSA 61.83, QED 0.79
Compound (SMILES): C/N=C(/N)N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: ZZWYWUIPVCUVLM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 485.38, ALogP 4.27, HBA 4, HBD 3, PSA 112.71, QED 0.36