lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(O)CCc2cccc(Nc3ncc(-c4ccc(C(F)(F)F)cc4)o3)c2C1
InChIKey: DBTUSIKSRJSFQQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in human 1321 cells assessed as inhibition of capsaicin-induced in intracellular calcium levels by FLIPR assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 388.39, ALogP 5.34, HBA 4, HBD 2, PSA 58.29, QED 0.64
Compound (SMILES): CN1C(=N)NC(=O)/C1=C\c1c[nH]c2ccccc12
InChIKey: AAMOMFNMMXXVGM-IZZDOVSWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 43167 nM (pChEMBL 4.369999885559082)
Descriptors: MW 240.27, ALogP 1.51, HBA 2, HBD 3, PSA 71.98, QED 0.66
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3ccc(Br)cc23)C1=O
InChIKey: DICVBGGIAAPPNV-ZSUDRMHPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 333.19, ALogP 2.61, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): C=CCCCS(=O)(=O)NC(=O)[C@H](CCC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)c(C=C)c1
InChIKey: VEKPHSPAMHKHOX-QDXXHNKASA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of HCV NS3 protease A156T mutant by FRET assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 870.08, ALogP 8.14, HBA 10, HBD 4, PSA 191.12, QED 0.05
Compound (SMILES): C=CCCCS(=O)(=O)NC(=O)[C@H](CCC)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)c(C=C)c1
InChIKey: VEKPHSPAMHKHOX-XZEUHSQHSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of HCV NS3 protease A156T mutant by FRET assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 870.08, ALogP 8.14, HBA 10, HBD 4, PSA 191.12, QED 0.05
Compound (SMILES): C=CCCCCS(=O)(=O)NC(=O)[C@H](CCC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)c(C=C)c1
InChIKey: GBVSVJQQQRTYIH-KJRKWWHGSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of HCV NS3 protease A156T mutant by FRET assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 884.11, ALogP 8.53, HBA 10, HBD 4, PSA 191.12, QED 0.05
Compound (SMILES): C=CCCCCS(=O)(=O)NC(=O)[C@H](CCC)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)c(C=C)c1
InChIKey: GBVSVJQQQRTYIH-FAZLVCDOSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of HCV NS3 protease A156T mutant by FRET assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 884.11, ALogP 8.53, HBA 10, HBD 4, PSA 191.12, QED 0.05
Compound (SMILES): C=Cc1cc([C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)NS(=O)(=O)c2ccccc2C=C)ccc1Oc1cc(-c2ccccc2)nc2cc(OC)ccc12
InChIKey: DIAWVOPAWLDFQK-CNCNVOIDSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of HCV NS3 protease A156T mutant by FRET assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 904.1, ALogP 8.88, HBA 10, HBD 4, PSA 191.12, QED 0.07
Compound (SMILES): C=Cc1cc([C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)NS(=O)(=O)c2ccccc2C=C)ccc1Oc1cc(-c2ccccc2)nc2cc(OC)ccc12
InChIKey: DIAWVOPAWLDFQK-ZVMKXMJESA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of HCV NS3 protease A156T mutant by FRET assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 904.1, ALogP 8.88, HBA 10, HBD 4, PSA 191.12, QED 0.07
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(N3CCOCC3)nc3[nH]cnc23)cc1
InChIKey: OINWHOGWEGRBGW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 353.39, ALogP 1.89, HBA 7, HBD 3, PSA 108.06, QED 0.66
Compound (SMILES): OCCN1CCN(c2nc(Nc3ccccc3)c3nc[nH]c3n2)CC1
InChIKey: SPAGFOVEJCAWEQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 339.4, ALogP 1.21, HBA 7, HBD 3, PSA 93.2, QED 0.64
Compound (SMILES): COc1ccc2c(c1)CC(CCN(C)C)(c1ccc(Cl)cc1)OC2=O.O=C(O)C(=O)O
InChIKey: JUKOIBSIRWEKJF-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 359.85, ALogP 3.91, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CC(C)=C(c1ccncc1)c1ccc(-c2cccc(NC(=O)OC(C)(C)C)c2)cc1
InChIKey: VFRVUIXCPWWWII-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 1458 nM (pChEMBL 5.840000152587891)
Descriptors: MW 400.52, ALogP 6.94, HBA 3, HBD 1, PSA 51.22, QED 0.52
Compound (SMILES): CC(C)=C(c1ccncc1)c1ccc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: ZHAKRSNTPRJVEC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 400.52, ALogP 6.94, HBA 3, HBD 1, PSA 51.22, QED 0.52
Compound (SMILES): CC(C)=C(c1ccncc1)c1ccc(-c2ccc(NC(=O)OC(C)(C)C)c(F)c2)cc1
InChIKey: PLEDFXGDSGERPS-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 418.51, ALogP 7.08, HBA 3, HBD 1, PSA 51.22, QED 0.49
Compound (SMILES): CC(C)=C(c1ccncc1)c1ccc(-c2ccc(NC(=O)OC(C)(C)C)c(NC(=O)OC(C)(C)C)c2)cc1
InChIKey: HXSNHEDUXDNCPV-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.65, ALogP 8.28, HBA 5, HBD 2, PSA 89.55, QED 0.36
Compound (SMILES): O=P(O)(O)C(S)c1ccccc1
InChIKey: FSPBPXVXCWHRHO-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Aeromonas hydrophila
UniProt: P26918
Assay: Inhibition of Aeromonas hydrophila cphA
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 204.19, ALogP 1.79, HBA 2, HBD 3, PSA 57.53, QED 0.51
Compound (SMILES): O=P(O)(O)c1cc(F)ccc1S
InChIKey: RDAVYJKCJHOMSD-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Aeromonas hydrophila
UniProt: P26918
Assay: Inhibition of Aeromonas hydrophila cphA
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 208.15, ALogP 0.92, HBA 2, HBD 3, PSA 57.53, QED 0.47
Compound (SMILES): O=P(O)(O)C(S)c1ccc(Cl)cc1Cl
InChIKey: WJVBVZOYOCLGPI-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Aeromonas hydrophila
UniProt: P26918
Assay: Inhibition of Aeromonas hydrophila cphA
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 273.08, ALogP 3.1, HBA 2, HBD 3, PSA 57.53, QED 0.57
Compound (SMILES): COc1ccccc1C(S)P(=O)(O)O
InChIKey: QXHIPTMANGQMPP-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Aeromonas hydrophila
UniProt: P26918
Assay: Inhibition of Aeromonas hydrophila cphA
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 234.21, ALogP 1.8, HBA 3, HBD 3, PSA 66.76, QED 0.55
Compound (SMILES): O=P(O)(O)C(S)c1ccc(Br)cc1
InChIKey: UIINFAMEMQXUIX-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Aeromonas hydrophila
UniProt: P26918
Assay: Inhibition of Aeromonas hydrophila cphA
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 283.08, ALogP 2.56, HBA 2, HBD 3, PSA 57.53, QED 0.58
Compound (SMILES): O=P(O)(O)C(S)c1ccc(Cl)cc1
InChIKey: AVCBLMMQVNLVBY-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Aeromonas hydrophila
UniProt: P26918
Assay: Inhibition of Aeromonas hydrophila cphA
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 238.63, ALogP 2.45, HBA 2, HBD 3, PSA 57.53, QED 0.55
Compound (SMILES): O=P(O)(O)C(S)c1ccc(F)cc1
InChIKey: SWPCIELITKHGKY-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Aeromonas hydrophila
UniProt: P26918
Assay: Inhibition of Aeromonas hydrophila cphA
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 222.18, ALogP 1.93, HBA 2, HBD 3, PSA 57.53, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: WDLAGKCGOKBDNY-NTWMQFTKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 735.88, ALogP -1.47, HBA 10, HBD 12, PSA 311.18, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: IJGMFDZGHOTEED-KUYDZDNESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 762.91, ALogP -2.96, HBA 10, HBD 14, PSA 352.85, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: SYKRZHPHNAHRPY-CEQVWHQXSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 769.9, ALogP -1.28, HBA 10, HBD 12, PSA 311.18, QED 0.04
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: QFDKYZMEACLXBP-XCPBJYSRSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 719.88, ALogP -1.03, HBA 9, HBD 11, PSA 290.95, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: JZQOFPNVYJABMS-GMQHLUSMSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 748.89, ALogP -0.25, HBA 8, HBD 11, PSA 286.51, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: AAZGKAHUHCIIBH-CAVCRTFISA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 762.91, ALogP 0.14, HBA 8, HBD 11, PSA 286.51, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: NRULIXPOWFMDKD-KXUKMEJOSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 778.91, ALogP -0.89, HBA 9, HBD 12, PSA 306.74, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: YJWUOTMTCJYVDZ-CXTJZSRYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 792.94, ALogP -0.5, HBA 9, HBD 12, PSA 306.74, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: OBDAANRZAJHREA-XCPBJYSRSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 719.89, ALogP -1.18, HBA 9, HBD 11, PSA 290.95, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: BLMNEXIOLBBCMK-NPJMLQJUSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 675.83, ALogP -0.93, HBA 8, HBD 10, PSA 270.72, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: ZFGWFTMPRRFTJN-IRAXVNTPSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 689.86, ALogP -0.54, HBA 8, HBD 10, PSA 270.72, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: PYIDEVILQSTEEX-YNAZAZDCSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 705.86, ALogP -1.57, HBA 9, HBD 11, PSA 290.95, QED 0.04
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: MKKGEZVOKSJLHB-XCPBJYSRSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 719.88, ALogP -1.03, HBA 9, HBD 11, PSA 290.95, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: ROYIXXQVYDOQCN-IIPGPKNTSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I-C3a] from C3a receptor in human PBMC by scintillation counting
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 759.95, ALogP -0.25, HBA 9, HBD 11, PSA 290.95, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: SIWPCMJEZHSCGF-GPWCJDNRSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I-C3a] from C3a receptor in human PBMC by scintillation counting
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 693.8, ALogP -3.23, HBA 10, HBD 12, PSA 311.18, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: HZSQLKSIUVUHOR-GBUGJBKCSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 745.92, ALogP -0.69, HBA 9, HBD 10, PSA 282.16, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: BHSLIFDSWOJUKW-XCPBJYSRSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 718.9, ALogP -1.78, HBA 9, HBD 11, PSA 296.74, QED 0.04
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc3ccccc3c1)C2
InChIKey: KTJHVHZJTXJNIH-QZTJIDSGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 10 mins
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.37, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1cccc(C(=O)O)c1
InChIKey: WIHOGJPJBLNPTF-QRVIBDJDSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells assessed as lysophosphatidulcholine release
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 493.51, ALogP 5.35, HBA 6, HBD 1, PSA 93.14, QED 0.42
Compound (SMILES): O=C(O)c1cccc(COc2ccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)cc2)c1
InChIKey: GKBVTPZOEBZVIA-XKZIYDEJSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells assessed as lysophosphatidulcholine release
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 463.49, ALogP 5.34, HBA 5, HBD 1, PSA 83.91, QED 0.48
Compound (SMILES): COc1ccc(CNC(=O)C2CCN([C@H](C)c3cccc4ccccc34)CC2)cc1
InChIKey: NTMTVRCCLOAJST-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS-CoV-1 papain-like protease
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 402.54, ALogP 4.94, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1[C@H](O)[C@@H](OC)C=C3CCN(C2)[C@H]31
InChIKey: VOIMPDXOQJYVDI-WNRNVDISSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 317.39, ALogP 1.69, HBA 5, HBD 1, PSA 51.16, QED 0.86
Compound (SMILES): CSc1nc(NCc2cccnc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIKey: IAWJVKHNXLKFMR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD expressed in CHO-K1 cells co-transfected with GAL4 assessed as luciferase activity by transactivation assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 398.51, ALogP 4.2, HBA 7, HBD 2, PSA 88, QED 0.33
Compound (SMILES): CSc1nc(NCc2ccncc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIKey: RXEDZNULEFHWHJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD expressed in CHO-K1 cells co-transfected with GAL4 assessed as luciferase activity by transactivation assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 398.51, ALogP 4.2, HBA 7, HBD 2, PSA 88, QED 0.33
Compound (SMILES): CNc1nc(SC)nc(SCc2ccccc2)c1C(=O)O
InChIKey: ZVLJEBDYJCTFKD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD expressed in CHO-K1 cells co-transfected with GAL4 assessed as luciferase activity by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.43, ALogP 3.23, HBA 6, HBD 2, PSA 75.11, QED 0.48
Compound (SMILES): CCCNc1nc(SC)nc(SCc2ccccc2)c1C(=O)O
InChIKey: PMZWGQGBYRSGBC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD expressed in CHO-K1 cells co-transfected with GAL4 assessed as luciferase activity by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.48, ALogP 4.01, HBA 6, HBD 2, PSA 75.11, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(OCC2CCCCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIKey: CWDZSGNFNAZTGZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 499.61, ALogP 4.02, HBA 6, HBD 0, PSA 90.71, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(OCc2ccccc2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIKey: VLEUYTNYNXNRAU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 493.56, ALogP 3.64, HBA 6, HBD 0, PSA 90.71, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(OC2CCOCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIKey: QETFEWXEKGEZHJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 487.55, ALogP 2.62, HBA 7, HBD 0, PSA 99.94, QED 0.64
Compound (SMILES): CN(C)CCOc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1
InChIKey: SCUQFNPEPJLVKL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.56, ALogP 2, HBA 7, HBD 0, PSA 93.95, QED 0.61
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N+](C)(CCc4ccccc4)C2N3C)cc1.[Br-]
InChIKey: YUVWGNNKFJOBRL-DLFJRSRVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human whole RBC AChE pretreated for 30 mins by Ellman technique
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 484.66, ALogP 6.55, HBA 3, HBD 1, PSA 41.57, QED 0.4
Compound (SMILES): CC1CCc2c(cccc2Nc2ncc(-c3ccc(C(F)(F)F)cc3)o2)C1
InChIKey: KHVZYKZMWXINFJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in human 1321 cells assessed as inhibition of capsaicin-induced in intracellular calcium levels by FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 372.39, ALogP 6.23, HBA 3, HBD 1, PSA 38.06, QED 0.59
Compound (SMILES): COC1CCc2cccc(Nc3ncc(-c4ccc(C(F)(F)F)cc4)o3)c2C1
InChIKey: AMLIGWYNUBFGRD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in human 1321 cells assessed as inhibition of capsaicin-induced in intracellular calcium levels by FLIPR assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 388.39, ALogP 5.61, HBA 4, HBD 1, PSA 47.29, QED 0.63
Compound (SMILES): CN(c1ncc(-c2ccc(C(F)(F)F)cc2)o1)c1cccc2c1CC(O)CC2
InChIKey: UGFZIPOTVFZOQX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in human 1321 cells assessed as inhibition of capsaicin-induced in intracellular calcium levels by FLIPR assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 388.39, ALogP 4.98, HBA 4, HBD 1, PSA 49.5, QED 0.69
Compound (SMILES): NC1CCc2cccc(Nc3ncc(-c4ccc(C(F)(F)F)cc4)o3)c2C1
InChIKey: CAZPUPYLGDBILQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in human 1321 cells assessed as inhibition of capsaicin-induced in intracellular calcium levels by FLIPR assay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 373.38, ALogP 4.92, HBA 4, HBD 2, PSA 64.08, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nc(N3CCNCC3)nc3[nH]cnc23)c1
InChIKey: BYBPGZCXYJSTDR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 374.43, ALogP 0.15, HBA 8, HBD 4, PSA 141.92, QED 0.51
Compound (SMILES): NC(=O)c1ccc(Nc2nc(N3CCNCC3)nc3[nH]cnc23)cc1
InChIKey: KWTGBZYDWLLXNP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 338.38, ALogP 0.6, HBA 7, HBD 4, PSA 124.85, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(N3CCNCC3)nc3[nH]cnc23)cc1
InChIKey: BHLDGDGOVVTRGT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 352.4, ALogP 1.46, HBA 7, HBD 4, PSA 110.86, QED 0.56
Compound (SMILES): c1ccc(Nc2nc(N3CCOCC3)nc3[nH]cnc23)cc1
InChIKey: LHLBIKCMBAZLGS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 296.33, ALogP 1.93, HBA 6, HBD 2, PSA 78.96, QED 0.77
Compound (SMILES): COc1ccc(Nc2nc(N3CCOCC3)nc3[nH]cnc23)cc1
InChIKey: FXILRUZRXBSGDE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 326.36, ALogP 1.94, HBA 7, HBD 2, PSA 88.19, QED 0.76
Compound (SMILES): CN(C)c1ccc(N2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: YWMMIIKWHSZHTN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H] (R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 284.41, ALogP 2.93, HBA 3, HBD 1, PSA 35.16, QED 0.94
Compound (SMILES): c1ccc2cc(N3CCC(Cc4c[nH]cn4)CC3)ccc2c1
InChIKey: MLJCEASOBVFGME-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H] (R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 291.4, ALogP 4.02, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): c1ccc(-c2ccc(N3CCC(Cc4c[nH]cn4)CC3)cc2)cc1
InChIKey: YQSXEBUURNJWNA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H] (R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 317.44, ALogP 4.54, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): OC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: RVRYTWVPEPGNKI-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 272.17, ALogP 2.61, HBA 2, HBD 2, PSA 32.26, QED 0.87
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: ICXJGCSEMJXNQF-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT by SPA
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCOC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: PWRNDGOMCQHVRL-HUUCEWRRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 300.23, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): FC(F)(F)COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: TYRLWIIURFREJC-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 354.2, ALogP 4.19, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1ccc([C@]23CCNC[C@@]2(COCC2CC2)C3)cc1Cl
InChIKey: ZPPOFTVMEMXBDU-IAGOWNOFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 326.27, ALogP 4.04, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): COc1cccc(CNC(=O)C2CCN([C@H](C)c3ccc4ccccc4c3)CC2)c1
InChIKey: BIQUQYCSENVAEU-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS-CoV-1 papain-like protease
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 402.54, ALogP 4.94, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1
InChIKey: SPKHBKVYERIGTO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 525.61, ALogP 7.86, HBA 5, HBD 3, PSA 92.08, QED 0.19
Compound (SMILES): O=C(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1)c1ccccc1
InChIKey: PUASGQFTULISAK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 510.6, ALogP 7.46, HBA 5, HBD 2, PSA 80.05, QED 0.22
Compound (SMILES): CSc1nc(NC2CC2)c(C(=O)O)c(SCc2ccccc2)n1
InChIKey: UXZKKCQLIWEHGV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD expressed in CHO-K1 cells co-transfected with GAL4 assessed as luciferase activity by transactivation assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 347.47, ALogP 3.76, HBA 6, HBD 2, PSA 75.11, QED 0.45
Compound (SMILES): CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: UKXGHNWBPSNSHT-IWIPYMOSSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells using bisP-nitrophenyl phosphate as a substrate
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 489.55, ALogP 5.6, HBA 6, HBD 1, PSA 93.14, QED 0.39
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: IWXPCBSANHRWFG-QRVIBDJDSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells assessed as lysophosphatidulcholine release
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 493.51, ALogP 5.35, HBA 6, HBD 1, PSA 93.14, QED 0.42
Compound (SMILES): Cc1cc(=O)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc12
InChIKey: YUDPTGPSBJVHCN-VMMWWAARSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full-length cytosolic CA1 after 6 hrs by stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 338.31, ALogP -0.72, HBA 8, HBD 4, PSA 129.59, QED 0.54
Compound (SMILES): NC(=S)N1N=C(c2ccc(Br)c(Br)c2)CC1c1ccc(F)cc1
InChIKey: HZBFCVQTWRSCGU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 8920 nM (pChEMBL 5.050000190734863)
Descriptors: MW 457.17, ALogP 4.75, HBA 2, HBD 1, PSA 41.62, QED 0.66
Compound (SMILES): COc1ccc(Nc2nc(N3CCOCC3)nc3c2ncn3Cc2ccccc2)cc1
InChIKey: MZIFCDUSTLMHIC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.49, ALogP 3.46, HBA 8, HBD 1, PSA 77.33, QED 0.52
Compound (SMILES): COc1ccc(Nc2nc(N3CCNCC3)nc3c2ncn3Cc2ccccc2)cc1
InChIKey: FSIMBDCCPGXLPN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 3.04, HBA 8, HBD 2, PSA 80.13, QED 0.5
Compound (SMILES): c1ccc(N2CCN(Cc3c[nH]cn3)CC2)cc1
InChIKey: RQFRUVQKMKOILN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H] (R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 242.33, ALogP 1.73, HBA 3, HBD 1, PSA 35.16, QED 0.89
Compound (SMILES): c1cncc(N2CCC(Cc3c[nH]cn3)CC2)c1
InChIKey: HJMOJAYWRPHDES-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H] (R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 242.33, ALogP 2.26, HBA 3, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): O=C[C@@H]1CCCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: RCJMAACWTPHNIG-IRXDYDNUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 344.41, ALogP 2.37, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): Cn1c2ccccc2c2ccc(C(F)(F)F)cc21
InChIKey: XEEUWRNTJAAJOP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 249.24, ALogP 4.35, HBA 1, HBD 0, PSA 4.93, QED 0.56
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(Cc3ccc(C(C)(C)C)cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: ABGXPXJMRRMUKP-QQXSKIMKSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells assessed as lysophosphatidulcholine release
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 531.63, ALogP 6.51, HBA 6, HBD 1, PSA 93.14, QED 0.33
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cc2OC)cc1
InChIKey: OAUUDRJLVWNJBA-IWIPYMOSSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells using bisP-nitrophenyl phosphate as a substrate
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 489.55, ALogP 5.3, HBA 7, HBD 0, PSA 82.14, QED 0.31
Compound (SMILES): O=C1S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1Cc1ccccc1
InChIKey: DRPKSOZBVYKXIS-JCMHNJIXSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells using bisP-nitrophenyl phosphate as a substrate
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 401.49, ALogP 5.5, HBA 4, HBD 0, PSA 46.61, QED 0.51
Compound (SMILES): O=C1S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1Cc1ccc(F)cc1
InChIKey: YHIIHEKQCYKOET-HMAPJEAMSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells using bisP-nitrophenyl phosphate as a substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 419.48, ALogP 5.64, HBA 4, HBD 0, PSA 46.61, QED 0.49
Compound (SMILES): O=C1S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: BOBLHLZIBWNCPR-HMAPJEAMSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells using bisP-nitrophenyl phosphate as a substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.48, ALogP 5.41, HBA 6, HBD 0, PSA 89.75, QED 0.27
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: XPZZGRWYXQODIS-SEHMIGTGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by microplate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1059.25
Compound (SMILES): COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@@]8(C)[C@@H](CC[C@]9(C)[C@@H]8CC=C8[C@@H]%10CC(C)(C)CC[C@]%10(C(=O)O[C@@H]%10O[C@H](CO[C@@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)[C@@H](O)[C@H](O)[C@H]%10O)CC[C@]89C)[C@]7(C)CO)OC[C@@H](O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H]4O)O[C@@H]3CO)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1O
InChIKey: FLILBXBCHAHNMP-PPJOBGPXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by microplate reader
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 2324.38
Compound (SMILES): COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@@]8(C)[C@@H](CC[C@]9(C)[C@@H]8CC=C8[C@@H]%10CC(C)(C)CC[C@]%10(C(=O)O[C@@H]%10O[C@H](CO[C@@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)[C@@H](O)[C@H](O)[C@H]%10O)CC[C@]89C)[C@]7(C)CO)OC[C@@H](O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H]4O)O[C@@H]3CO)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1O
InChIKey: JMQASNOHJLGJPA-XZZXHIFASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by microplate reader
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 2324.38
Compound (SMILES): COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@@]8(C)[C@@H](CC[C@]9(C)[C@@H]8CC=C8[C@@H]%10CC(C)(C)CC[C@]%10(C(=O)O[C@@H]%10O[C@H](CO[C@@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)[C@@H](O)[C@H](O)[C@H]%10O)CC[C@]89C)[C@]7(C)CO)OC[C@@H](O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H]4O)O[C@@H]3CO)O[C@H](CO)[C@H]2O)cc1O
InChIKey: GUKNLPLKUUCJEO-BGRFPKFFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by microplate reader
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 1853.96
Compound (SMILES): COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@@]8(C)[C@@H](CC[C@]9(C)[C@@H]8CC=C8[C@@H]%10CC(C)(C)CC[C@]%10(C(=O)O[C@@H]%10O[C@H](CO[C@@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)[C@@H](O)[C@H](O)[C@H]%10O)CC[C@]89C)[C@]7(C)CO)OC[C@@H](O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H]4O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1O
InChIKey: VHCSZQUYNKUEQK-XAOHDVSWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by microplate reader
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1853.96
Compound (SMILES): COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@]8(C)[C@H]9CC=C%10[C@@H]%11CC(C)(C)CC[C@]%11(C(=O)O[C@@H]%11O[C@H](CO[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@@H](O)[C@H](O)[C@H]%11O)CC[C@@]%10(C)[C@]9(C)CC[C@H]8C7(C)C)OC[C@@H](O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H]4O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1O
InChIKey: VLQHHSUVYKIMDZ-PGLUCOPWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by microplate reader
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 1837.96
Compound (SMILES): COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@@]8(C)[C@@H](CC[C@]9(C)[C@@H]8CC=C8[C@@H]%10CC(C)(C)CC[C@]%10(C(=O)O[C@@H]%10O[C@H](CO[C@@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)[C@@H](O)[C@H](O)[C@H]%10O)CC[C@]89C)[C@]7(C)CO)OC[C@@H](O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H]4O)O[C@@H]3CO)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O
InChIKey: VSUTUTIGOVBVSY-WHFZGNONSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by microplate reader
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 2016.1
Compound (SMILES): COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@]8(C)[C@H]9CC=C%10[C@@H]%11CC(C)(C)CC[C@]%11(C(=O)O[C@@H]%11O[C@H](CO[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@@H](O)[C@H](O)[C@H]%11O)CC[C@@]%10(C)[C@]9(C)CC[C@H]8C7(C)C)OC[C@H](O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H]4O)O[C@@H]3CO)O[C@H](CO)[C@H]2O)cc1O
InChIKey: BUCJUMIAUUHQKH-KCGRVSEWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by microplate reader
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1837.96
Compound (SMILES): COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@]8(C)[C@H]9CC=C%10[C@@H]%11CC(C)(C)CC[C@]%11(C(=O)O[C@@H]%11O[C@H](CO[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@@H](O)[C@H](O)[C@H]%11O)CC[C@@]%10(C)[C@]9(C)CC[C@H]8C7(C)C)OC[C@H](O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H]4O)O[C@@H]3CO)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1O
InChIKey: LMPGKAHRTFPCEF-YVHWDHLRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by microplate reader
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 1837.96
Compound (SMILES): O=S(=O)(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1)c1ccccc1
InChIKey: XVIUABUOEMNZKY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 5831 nM (pChEMBL 5.230000019073486)
Descriptors: MW 546.65, ALogP 7.01, HBA 6, HBD 2, PSA 97.12, QED 0.2
Compound (SMILES): CC(C)Cc1ccc(-c2n[nH]c3c2C(c2ccc(N(C)C)cc2)C(C#N)=C(N)O3)cc1
InChIKey: QFAKULKMSXKJTI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells using bisP-nitrophenyl phosphate as a substrate
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 413.53, ALogP 4.56, HBA 5, HBD 2, PSA 90.96, QED 0.64
Compound (SMILES): CCC[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: ZWMHSADWUIOURG-ZFWWWQNUSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE671 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.8, ALogP 3.05, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): C[C@@H]1N(C)C(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: KHVUFWSEOLNUFN-IINYFYTJSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE671 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 269.77, ALogP 2.61, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): C[C@@H]1N(C)C(C)(C)CO[C@@]1(O)c1ccc(Cl)cc1
InChIKey: XVUDIIQDUSBBTF-IINYFYTJSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE671 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 269.77, ALogP 2.61, HBA 3, HBD 1, PSA 32.7, QED 0.85