lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)N2CCC(C(=O)O)CC2)c(Cl)c1Cl
InChIKey: MEMSOGHDJLMQDL-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 492.47, ALogP 6.69, HBA 3, HBD 1, PSA 57.61, QED 0.49
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-PDAVHJDBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding of [3H]propionyl-CCK-8 to Cholecystokinin type B receptor from rat cerebral cortex.
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): CCCCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: MFYPOSMFHGOLGC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 496.66, ALogP 5.7, HBA 5, HBD 3, PSA 104.01, QED 0.21
Compound (SMILES): CCCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: WDTMGYFXSKDXFB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 482.63, ALogP 5.31, HBA 5, HBD 3, PSA 104.01, QED 0.25
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C2CC2)nc1OCCCNS(=O)(=O)c1cccs1
InChIKey: BCRJIIJVFJJYRD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 672.85, ALogP 6.06, HBA 10, HBD 2, PSA 145.81, QED 0.15
Compound (SMILES): CCS(=O)(=O)NCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: GWBCKOWLDKFIHO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 591.71, ALogP 3.79, HBA 10, HBD 2, PSA 158.7, QED 0.26
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(C2CC2)nc1OCCNS(=O)(=O)c1cccs1
InChIKey: DVFAKRYNGZKIPA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 617.73, ALogP 4.08, HBA 11, HBD 2, PSA 158.7, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(-c5ccccc5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: CAGZIBHOJDZLGX-WUSDWFAZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 636.86, ALogP 7.69, HBA 5, HBD 1, PSA 61.6, QED 0.17
Compound (SMILES): CCn1nc(Cc2ccc(C(C)(C)C)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: JQPRDWQRAAFLTI-AUFCLJJTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 616.87, ALogP 7.32, HBA 5, HBD 1, PSA 61.6, QED 0.27
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3ncn(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: FFZUQOPZHWMDIX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 440.55, ALogP 4.36, HBA 5, HBD 3, PSA 104.01, QED 0.32
Compound (SMILES): C#Cc1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)c(F)c1)cn2C(=O)N(C)C
InChIKey: GDLNHSUSOZEAOR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: The compound was evaluated for its binding affinity against PAF receptor in rabbit platelet
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 479.52, ALogP 4.62, HBA 6, HBD 0, PSA 73.02, QED 0.28
Compound (SMILES): COC(=O)CCCN(c1ccc2c(c1)nc(C)n2Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(C(C)=N)CC1
InChIKey: ZXRXOVXEQHMMRL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 553.71, ALogP 5.05, HBA 7, HBD 3, PSA 124.32, QED 0.15
Compound (SMILES): CCCc1[nH]c([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)O
InChIKey: XQCNJQIHUCCULL-RPBOFIJWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of Endothelin-3 (ET-3) binding to Endothelin B receptor binding sites in porcine cerebellar membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 550.7, ALogP 4.94, HBA 4, HBD 5, PSA 143.21, QED 0.23
Compound (SMILES): CCc1sc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)O
InChIKey: PAPJDCLJDVFZKU-XZOQPEGZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of Endothelin-3 (ET-3) binding to Endothelin B receptor binding sites in porcine cerebellar membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 553.73, ALogP 5.29, HBA 5, HBD 4, PSA 127.42, QED 0.27
Compound (SMILES): CCc1oc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)O
InChIKey: JLFMTEUPFGHXDG-XZOQPEGZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of Endothelin-3 (ET-3) binding to Endothelin B receptor binding sites in porcine cerebellar membranes.
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 537.66, ALogP 4.82, HBA 5, HBD 4, PSA 140.56, QED 0.29
Compound (SMILES): CCc1[nH]c([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)O
InChIKey: OVVQIQYRKKFSCD-RPWUZVMVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of Endothelin-3 (ET-3) binding to Endothelin B receptor binding sites in porcine cerebellar membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.68, ALogP 4.55, HBA 4, HBD 5, PSA 143.21, QED 0.26
Compound (SMILES): N=C(N)c1cccc(Oc2ccc3c4ccccc4n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)c1
InChIKey: CCLMTIURLCLNKY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Coagulation factor II.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 483.58, ALogP 6.36, HBA 4, HBD 4, PSA 113.9, QED 0.16
Compound (SMILES): CC(C)Cc1c(O)c2cccc(Cl)c2[n+]2ccccc12.[Cl-]
InChIKey: WGGLAUGLUQZXLC-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Half-Maximal effective concentration of compound required to stimulate of G551D-CFTR activity in the presence of 10 uM Fsk
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 286.78, ALogP 4.14, HBA 1, HBD 1, PSA 24.33, QED 0.56
Compound (SMILES): C#CCOc1nc(-c2cnccn2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: KFNDOUZZWQQGSC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 532.58, ALogP 4.07, HBA 10, HBD 1, PSA 138.31, QED 0.3
Compound (SMILES): O=C(CCCNC(=O)CNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NCC1CCCN(CC2CCCCC2)C1
InChIKey: MVWIZZHMSROILD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M1
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 636.88, ALogP 5.83, HBA 4, HBD 3, PSA 90.54, QED 0.14
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccccc1)N2
InChIKey: JEZUFWYDKGYUCS-IWMBGFJWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]mazindol binding to the dopamine transporter.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 245.32, ALogP 2.08, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): C/C(S)=N/[C@@H]1CCCCNC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)NC1=O
InChIKey: HWIHFQSDJBSOLW-WOMNCXHOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against binding of Src protein tyrosine kinase SH2 domain to biotinylated EPQY*EEIPI Peptide by ELISA.
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 838.92, ALogP -0.16, HBA 10, HBD 9, PSA 288.02, QED 0.07
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: LEIBQLDKRFRHEP-PMDWNULLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against binding of Src protein tyrosine kinase SH2 domain to biotinylated EPQY*EEIPI Peptide by ELISA.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 709.69, ALogP -2.05, HBA 9, HBD 8, PSA 275.66, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: ANUZJGPECUPHBW-YLKKEBHKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was measured using [3H]-DIDII against Opioid receptor delta 1 of rat brain
Measurement: Ki = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 796.92, ALogP -0.88, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OCCCCN1C(=O)c2ccccc2C1=O
InChIKey: QWQJKUZKWASFCJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 1814 nM (pChEMBL 5.739999771118164)
Descriptors: MW 447.5, ALogP 2.7, HBA 8, HBD 2, PSA 133.66, QED 0.38
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCN2C(C)=O)C(=O)O)cc1
InChIKey: KDPPIOBYUOVMJZ-KBPBESRZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4-beta1 VCAM binding in Jurkat cell adhesion assay
Measurement: IC50 = 76570 nM (pChEMBL 4.119999885559082)
Descriptors: MW 352.41, ALogP 0.73, HBA 5, HBD 2, PSA 95.94, QED 0.78
Compound (SMILES): O=C1c2ccc(O)c3c2C24CCN(CC5CC5)C1[C@]2(O)CCC(=O)[C@@H]4O3
InChIKey: MLHMRULRADVYER-ZUPWUQBJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory binding constant in guinea pig brain homogenate was reported at Opioid receptor delta 1 at a temperature 25 degree Celsius labeled with [3H](D-Ala2-D-Leu5)-enkephalin (0.7 nM)
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 355.39, ALogP 1.17, HBA 6, HBD 2, PSA 87.07, QED 0.83
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: JKZBIUMNKJTCCD-YBVBUHPZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The compound was tested in vitro for its inhibitory activity against human Plasmin enzyme, activity expressed as IC50
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 450.5, ALogP -1.43, HBA 7, HBD 7, PSA 190.1, QED 0.19
Compound (SMILES): C/N=C(/NC)N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: OLGYOUAJYXOHRV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 499.4, ALogP 4.53, HBA 4, HBD 3, PSA 98.72, QED 0.34
Compound (SMILES): COc1ccc(O)c(CCN(C)C)c1
InChIKey: QJJXVGKAMLYOCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Antagonistic against 5-hydroxytryptamine 2B receptor
Measurement: Kd = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 195.26, ALogP 1.5, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): CCC(C)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: NYFSQPDQLFFBRA-OLTOQGTGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was measured against 5-hydroxytryptamine 1A receptor by displacement of [3H]8-OH-DPAT by lysergic acid amides
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 323.44, ALogP 2.95, HBA 2, HBD 2, PSA 48.13, QED 0.91
Compound (SMILES): CC(C)C(NC(=O)Cn1ccc2c3cccc(C(=O)O)c3nc-2c1O)C(=O)C(F)(F)F
InChIKey: PICXFJCJWZQPEA-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity against rabbit Angiotensin I converting enzyme
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 437.37, ALogP 2.82, HBA 6, HBD 3, PSA 121.52, QED 0.55
Compound (SMILES): CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: BEWOOQVZCJXCHR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase from human serum
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 733.95, ALogP 10, HBA 2, HBD 0, PSA 40.62, QED 0.07
Compound (SMILES): CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1C(F)(F)F)Cc1ccccc1C(F)(F)F
InChIKey: KHBDHGUQOPEDSD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase from human serum
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 801.06, ALogP 10.74, HBA 2, HBD 0, PSA 40.62, QED 0.05
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c3cccc(C#N)c3nc-2c1O)C(=O)C(F)(F)F
InChIKey: SNUVFAAECMQWDW-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine chymotrypsin
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 494.47, ALogP 4.66, HBA 6, HBD 2, PSA 108.01, QED 0.41
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)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)OC)C(C)C)C(C)C)cc2c1)C(C)C)C(C)C
InChIKey: SVOHWMZXBFVEHY-DQDWUXFNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 983.26, ALogP 5.13, HBA 12, HBD 6, PSA 245.66, QED 0.04
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)nc(C(C)C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: KGPZQXDFVFKKHK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 482.63, ALogP 5.49, HBA 5, HBD 3, PSA 104.01, QED 0.25
Compound (SMILES): N=C(N)c1ccc(-n2c3ccccc3c3ccc(OCc4ccc5ccc(C(=N)N)cc5c4)cc32)cc1
InChIKey: ZKXIPVFSRJTIOS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Coagulation factor II.
Measurement: Ki = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 483.58, ALogP 6.08, HBA 4, HBD 4, PSA 113.9, QED 0.17
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCC(O)CC2)cc1
InChIKey: ZFXIPUDGJMMPJY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 499.4, ALogP 4.85, HBA 5, HBD 3, PSA 94.56, QED 0.45
Compound (SMILES): COC(=O)N(O)C(C)C#Cc1cc(-c2ccc(Cl)cc2)n(-c2ccc(OC)cc2)n1
InChIKey: CKQXIUFNWJAPTG-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 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 425.87, ALogP 4.4, HBA 6, HBD 1, PSA 76.82, QED 0.38
Compound (SMILES): C/C=C1/C(=O)N2C(C(=O)[O-])=C3CCSCC3[C@H]12.[Na+]
InChIKey: SLAXPFMAFOOTKA-JZNMYZOISA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: The compound was tested for its inhibitory activity towards Class C beta-lactamase from Enterobacter cloacae 908R at 0.8 umol concentration
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 251.31, ALogP 1.25, HBA 3, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): CC(=O)N1CSC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: XSVWCUOLZFHGBK-PMACEKPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4-beta1 VCAM binding in Jurkat cell adhesion assay
Measurement: IC50 = 19520 nM (pChEMBL 4.710000038146973)
Descriptors: MW 428.51, ALogP 2.3, HBA 5, HBD 2, PSA 95.94, QED 0.67
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2CCN(CC3CC3)C[C@H]2C)cc1
InChIKey: IUJRGVLXTDRYRT-QFQXNSOFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity of [H]DADLE to the delta opioid receptor from rat brain
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 419.61, ALogP 5.43, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)c(F)c1
InChIKey: CKDCLWJCMBALQZ-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 2.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 415.37, ALogP 3.5, HBA 6, HBD 0, PSA 74.08, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1Br
InChIKey: VKLLZQMEARLUIW-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 2.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 476.27, ALogP 4.13, HBA 6, HBD 0, PSA 74.08, QED 0.57
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 receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 550.7, ALogP 4.6, HBA 5, HBD 5, PSA 141.14, QED 0.25
Compound (SMILES): CC(=N)N(C)CCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: NOISQJMTOKEJSD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
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]-DIDII against Opioid receptor delta 1 of rat brain
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
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(-c2ccccc2N2CCC(C(=O)O)CC2)cc1
InChIKey: DFODFKSDZXIEHN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 589.48, ALogP 6.86, HBA 5, HBD 3, PSA 111.63, QED 0.22
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding of [3H]propionyl-CCK-8 to Cholecystokinin type B receptor from rat cerebral cortex.
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), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against human protein tyrosine phosphatase 1B (PTP1B)
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: Inhibition of human recombinant PTP1B (1 to 321 residues) expressed in Escherichia coli BL21 assessed as inhibition constant using pNPP as substrate
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 599.64, ALogP 1.77, HBA 7, HBD 6, PSA 208.43, QED 0.13
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(C)nc1OCC#CCO
InChIKey: XSBZKVKTYQWLQU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 470.51, ALogP 2.46, HBA 9, HBD 2, PSA 132.76, QED 0.48
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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was measured against 5-hydroxytryptamine 1A receptor by displacement of [3H]8-OH-DPAT by lysergic acid amides
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 365.52, ALogP 4.12, HBA 2, HBD 2, PSA 48.13, QED 0.76
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCO
InChIKey: VXJUFLPIZFIKQL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 541.59, ALogP 1.99, HBA 11, HBD 2, PSA 145.23, QED 0.38
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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was measured against 5-hydroxytryptamine 1A receptor by displacement of [3H]8-OH-DPAT by lysergic acid amides
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was measured against 5-hydroxytryptamine 1A receptor by displacement of [3H]8-OH-DPAT by lysergic acid amides
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
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 receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
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: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine chymotrypsin
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested in vitro for inhibition of EGF-receptor tyrosine kinase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 496.66, ALogP 5.66, HBA 5, HBD 3, PSA 104.01, QED 0.24
Compound (SMILES): CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: RFEXMZCPQGEUSL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
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: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of human TRPM2 expressed in HEK293T cells assessed as blocked of ADPR-activated current by whole cell patch clamp electrophysiology
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 343.38, ALogP 4.7, HBA 2, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCCCC2)cc1
InChIKey: NSLIMXNKWQGFHB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
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: Inhibition of Coagulation factor X
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 532.43, ALogP 6.65, HBA 4, HBD 4, PSA 106.97, QED 0.16
Compound (SMILES): CN1CCc2cc(O)c(O)c3c2c(cn3-c2ccc(F)cc2)C1
InChIKey: IISOLZDJGFCWCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for Dopamine receptor D2
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), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 544.68, ALogP 7.12, HBA 5, HBD 1, PSA 65.54, QED 0.25
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 P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibitory activity against human Glutathione S-transferase P
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
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: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 2.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 446.25, ALogP 4.12, HBA 5, HBD 0, PSA 64.85, QED 0.61
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity of [H]DADLE to the delta opioid receptor from rat brain
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 449.64, ALogP 5.44, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): CN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: MNVTXUPCTQRIEV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity of [H]DADLE to the delta opioid receptor from rat brain
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
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 receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
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 receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 99000 nM (pChEMBL 4)
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 receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
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 receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 551.69, ALogP 4.87, HBA 6, HBD 4, PSA 138.49, QED 0.28
Compound (SMILES): Nc1nc2[nH]c(S)nc2c(=O)[nH]1
InChIKey: JHEKNTQSGTVPAO-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Inhibition of Staphylococcus aureus HPPK after 20 mins by luciferase reporter gene assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
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-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Human microsomal Thromboxane synthase inhibition was determined by inhibiting TXB2 formation from [14C]- labelled arachidonic acid
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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 against 5-hydroxytryptamine 2B receptor
Measurement: Kd = 75.86 nM (pChEMBL 7.119999885559082)
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: Inhibition of Coagulation factor X
Measurement: Ki = 1 nM (pChEMBL 9)
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 = 17 nM (pChEMBL 7.769999980926514)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.41, ALogP 2.42, HBA 4, HBD 1, PSA 43.37, QED 0.84
Compound (SMILES): COc1cccc2c1CCC=C2CCCN1CCN(c2ccccn2)CC1
InChIKey: BNFNIRJQEHBDDG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 363.51, ALogP 4.02, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccccc1CCl
InChIKey: BXCBUWKTXLWPSB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
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]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 309.03 nM (pChEMBL 6.510000228881836)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 496.66, ALogP 5.88, HBA 5, HBD 3, PSA 104.01, QED 0.22
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c4ccccc4n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: DZLGSWPXZYDHBD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Coagulation factor II.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 489.62, ALogP 6.12, HBA 4, HBD 3, PSA 91.12, QED 0.21
Compound (SMILES): N=C(N)c1ccc2ccc(Cn3c4ccccc4c4ccc(OC5CCNCC5)cc43)cc2c1
InChIKey: GIXKBVCWMSZXME-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Coagulation factor II.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 448.57, ALogP 5.41, HBA 4, HBD 3, PSA 76.06, QED 0.25
Compound (SMILES): O=C1NC(=O)C(CCO)(c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: FYEUWTVOOOULEH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Gelatinase B, matrix metalloprotease-9
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 340.34, ALogP 1.47, HBA 5, HBD 3, PSA 104.73, QED 0.71
Compound (SMILES): CCCCc1nc2c(C)cc(C)nc2n1C1CCc2cc(-c3ccccc3-c3nn[nH]n3)ccc21
InChIKey: HBYVOFWUGXPDMO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards 5-hydroxytryptamine 2A receptor in rat tissue homogenate using [3H]ketanserin as radioligand
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
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: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 2.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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) in intact rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for Dopamine receptor D2
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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for Dopamine receptor D2
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for Dopamine receptor D2
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 268.34, ALogP 3.21, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): C/C=C1/C(=O)N2C(C(=O)[O-])=C3CCSCC3[C@@H]12.[Na+]
InChIKey: SLAXPFMAFOOTKA-WYMYWUGGSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: The compound was tested for its inhibitory activity towards Class C beta-lactamase from Enterobacter cloacae 908R at 0.8 umol concentration
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.56, ALogP 4.27, HBA 4, HBD 2, PSA 66.76, QED 0.37
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The compound was tested in vitro for its inhibitory activity against human Plasmin enzyme, activity expressed as IC50
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 416.48, ALogP -1.97, HBA 7, HBD 7, PSA 190.1, QED 0.17
Compound (SMILES): C/N=C(/N)N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: ZZWYWUIPVCUVLM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 485.38, ALogP 4.27, HBA 4, HBD 3, PSA 112.71, QED 0.36
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIKey: WEYVVCKOOFYHRW-SFHVURJKSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana HPPD expressed in Escherichia coli JM105 using HPPA as substrate after preincubated for 15 min followed by substrate addition by HPLC analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 344.32, ALogP 2.13, HBA 7, HBD 3, PSA 121.13, QED 0.55
Compound (SMILES): C#CCOc1nc(-c2ccncc2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
InChIKey: CSKOXMVENMNMHJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 503.54, ALogP 3.86, HBA 9, HBD 1, PSA 125.42, QED 0.34
Compound (SMILES): CCCS(=O)(=O)NCCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: HQIPFADRUMZDIT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 619.77, ALogP 4.57, HBA 10, HBD 2, PSA 158.7, QED 0.22
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3ccccn3)CC1)=CCC2
InChIKey: DDSQFXURFLIECO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 363.51, ALogP 4.02, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(CCSC2CCCc3c(OC)cccc32)CC1
InChIKey: XMEWZTDTPHMFTH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 7.83 nM (pChEMBL 8.109999656677246)
Descriptors: MW 412.6, ALogP 4.64, HBA 5, HBD 0, PSA 24.94, QED 0.66
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C
InChIKey: FESCSZDQOFYRDR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 274.32, ALogP 2.48, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ncccn2)nc1OCC#CCO
InChIKey: RYBRUNGCKRSHAC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.55, ALogP 2.61, HBA 11, HBD 2, PSA 158.54, QED 0.3
Compound (SMILES): O=C(Nc1ccc(CCc2ccc(O)c(O)c2)cc1)c1ccccc1O
InChIKey: ZKKKHQQIZGSURN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory activity against human platelet 12-lipoxygenase
Measurement: IC50  5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 349.39, ALogP 3.84, HBA 4, HBD 4, PSA 89.79, QED 0.53
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-VNJQJXRGSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of calmodulin-independent form of MLCK(myosin light chain kinase) from chicken gizzard
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 626.71, ALogP -1.22, HBA 9, HBD 7, PSA 232.04, QED 0.1
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(NCCN)nc21
InChIKey: MANPEIPVNZSOJW-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 331.81, ALogP 2.61, HBA 7, HBD 3, PSA 93.68, QED 0.64
Compound (SMILES): COc1ccc(O)c(CCN)c1
InChIKey: WDAATBIZVHOPMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Antagonistic against 5-hydroxytryptamine 2B receptor
Measurement: Kd = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 167.21, ALogP 0.9, HBA 3, HBD 2, PSA 55.48, QED 0.7
Compound (SMILES): COc1ccc(O)c(CC(C)N)c1
InChIKey: GPZMNNPIQBORLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Antagonistic against 5-hydroxytryptamine 2B receptor
Measurement: Kd = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 181.24, ALogP 1.29, HBA 3, HBD 2, PSA 55.48, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCNCC2)cc1
InChIKey: WBZWKNANAPPRNN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 484.39, ALogP 4.3, HBA 5, HBD 3, PSA 86.36, QED 0.49