lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccc([N+](=O)[O-])cc5)CC4)ncnc13)CCCC2
InChIKey: NWDZIFVRECEPHK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against mouse transporter Pgp (P-glycoprotein) expressed in EMT6/AR1.0 cell line
Measurement: IC50 = 12940 nM (pChEMBL 4.889999866485596)
Descriptors: MW 431.5, ALogP 2.91, HBA 8, HBD 0, PSA 104.12, QED 0.45
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5cccc([N+](=O)[O-])c5)CC4)ncnc13)CCCC2
InChIKey: JONDDYSAXIINNC-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 431.5, ALogP 2.91, HBA 8, HBD 0, PSA 104.12, QED 0.45
Compound (SMILES): O[C@H](CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: OEXICQMUXBUJAC-AREMUKBSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 416.56, ALogP 4.14, HBA 4, HBD 1, PSA 35.94, QED 0.57
Compound (SMILES): COc1cccc(-n2nc(C)c3c(O)c4ccccc4nc32)c1
InChIKey: OWCVCTNSVLUYJX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 305.34, ALogP 3.6, HBA 5, HBD 1, PSA 60.17, QED 0.61
Compound (SMILES): Cc1nn(-c2cccc(NCc3ccccc3)c2)c2oc3ccccc3c(=O)c12
InChIKey: OPOVOKFKFJEHDH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 381.44, ALogP 5.05, HBA 5, HBD 1, PSA 60.06, QED 0.47
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(O)cc3)[nH]c2n(C)c1=O
InChIKey: YGBHMJNRSBKDLF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors on rat cortical membranes
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 272.26, ALogP 0.33, HBA 6, HBD 2, PSA 92.91, QED 0.67
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3C(c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1Cl
InChIKey: GCUYOEKSCGUNQG-LGTSYYJHSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Staphylococcus aureus
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 471.9, ALogP 4.34, HBA 5, HBD 0, PSA 80.75, QED 0.41
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(CN(C)C)cccc23)c1C
InChIKey: LDGOBRDRWRXUKR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to inhibit [125I]ET1 binding to vascular smooth muscle (vsm)- A10 cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.45, ALogP 3.31, HBA 5, HBD 1, PSA 75.44, QED 0.76
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3cc(OC)cc(OC)c3)n2C)n(CCC)c1=O
InChIKey: IOYPKGGECGGACP-CMDGGOBGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro binding affinity against Adenosine A2a receptor in rat forebrain membranes by [3H]NECA (+CPA) displacement.
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 412.49, ALogP 2.9, HBA 8, HBD 0, PSA 80.28, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)nc(CN4CCOCC4)nc3c2c1
InChIKey: NOYHLVPSJIKFBF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 582.57, ALogP 3.4, HBA 10, HBD 1, PSA 146.8, QED 0.24
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: VIXCVSNTFYSXDO-DPNDMPAOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 493.31, ALogP 1.32, HBA 8, HBD 4, PSA 116.32, QED 0.4
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O
InChIKey: CAIGJHUUTQKWCL-GVXXENIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 in P2 membrane preparation of rat brain by [3H]DADLE displacement.
Measurement: Ki = 1896 nM (pChEMBL 5.71999979019165)
Descriptors: MW 957.1, ALogP -1.68, HBA 14, HBD 12, PSA 367.22, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(N)=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(=O)O)C(C)C
InChIKey: GYMQUJJDQNJGFH-RCEFDBTISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 in P2 membrane preparation of rat brain by [3H]DADLE displacement.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 782.9, ALogP -1.27, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(O)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: AOXCQJMAPNFAQR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]CGS-21680 radioligand.
Measurement: Ki = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 477.52, ALogP 3.1, HBA 8, HBD 3, PSA 131.24, QED 0.32
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCOP(=O)(O)O)C(=O)O)cc3)cnc2n1
InChIKey: OFDRKIQYYPSMTJ-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: Inhibitory constant against purified Folyl-polyglutamate synthase obtained from human
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 492.39, ALogP -0.12, HBA 11, HBD 7, PSA 248.79, QED 0.18
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OCO[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChIKey: JJIUCKAIOZUHRX-ODXREFDESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM HEPES and 100 uM Na2SO4 at pH 7.5 by ThermoFluor method
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 311.31, ALogP -1.17, HBA 8, HBD 1, PSA 115.54, QED 0.69
Compound (SMILES): CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: XJSBEOFYVOPRCL-PKNMDTBHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 in P2 membrane preparation of rat brain by [3H]DADLE displacement.
Measurement: Ki = 8.79 nM (pChEMBL 8.0600004196167)
Descriptors: MW 769.85, ALogP -1.06, HBA 10, HBD 10, PSA 295.45, QED 0.07
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: INVTYAOGFAGBOE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 assessed as histone H4 acetylation in cell based assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.42, ALogP 3.34, HBA 5, HBD 3, PSA 106.34, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)nc(CN4CCOCC4)nc3c2c1
InChIKey: BEQXWFPRVYMACF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 537.57, ALogP 3.49, HBA 8, HBD 1, PSA 103.66, QED 0.28
Compound (SMILES): NC(CS)c1ccc(C(=O)O)cc1
InChIKey: XMXYBQVLYKIFLI-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N (APN)
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 197.26, ALogP 1.31, HBA 3, HBD 3, PSA 63.32, QED 0.64
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NC[C@@H]1CCCC[C@H]31
InChIKey: HMVSJZUUGDCVTI-UWVGGRQHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in CV-1 cells using cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.33, ALogP 4.66, HBA 3, HBD 2, PSA 45.15, QED 0.74
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3cnccc3CN[C@@H]1CC2
InChIKey: WYHAAMMHWQPLAP-CJNGLKHVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Potency in adenylate cyclase functional assay against Dopamine receptor D1
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 268.32, ALogP 2.04, HBA 4, HBD 3, PSA 65.38, QED 0.64
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3cc4c(nc3CN[C@@H]1CC2)CCCC4
InChIKey: BDRPLVMDSVQGDO-UZLBHIALSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Potency in adenylate cyclase functional assay against Dopamine receptor D1
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 322.41, ALogP 2.92, HBA 4, HBD 3, PSA 65.38, QED 0.65
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(CCC)c1=O
InChIKey: UGAILPQNQLJXBN-MDZDMXLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of rat recombinant adenosine A1 receptor
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.88, ALogP 3.54, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
InChIKey: HXSRTRBYLJIMKP-PKNMDTBHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 in P2 membrane preparation of rat brain by [3H]DADLE displacement.
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): COc1ccc2[nH]cc(C3=CCN(C)CC3)c2c1
InChIKey: TTZUYLGBEOWNTP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 242.32, ALogP 2.9, HBA 2, HBD 1, PSA 28.26, QED 0.88
Compound (SMILES): Cc1cc(C#N)c2c3ncnc(N4CCN(CCc5ccc(F)c(F)c5)CC4)c3n(C)c2n1
InChIKey: MECOLUCWZLXWNX-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 447.49, ALogP 3.34, HBA 7, HBD 0, PSA 73.87, QED 0.48
Compound (SMILES): NC(CS)CC1CCC(CC(=O)O)CC1
InChIKey: JUUKLUKHLXGEGW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N (APN)
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 231.36, ALogP 1.91, HBA 3, HBD 3, PSA 63.32, QED 0.63
Compound (SMILES): Cc1ccc2c(n1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: QHOJNFIJAUDAJD-CXAGYDPISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Potency in adenylate cyclase functional assay against Dopamine receptor D1
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 282.34, ALogP 2.35, HBA 4, HBD 3, PSA 65.38, QED 0.65
Compound (SMILES): CCCc1cc2c(s1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: REHAKLRYABHSQJ-KDOFPFPSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 315.44, ALogP 3.66, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3ccc(F)nc3CN[C@@H]1CC2
InChIKey: UVPIZMCLGBXZAJ-BDJLRTHQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Potency in adenylate cyclase functional assay against Dopamine receptor D1
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 286.31, ALogP 2.18, HBA 4, HBD 3, PSA 65.38, QED 0.51
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NC[C@@H]1CCC[C@H]31
InChIKey: FDZWPAWLXGOXJZ-IUCAKERBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in CV-1 cells using cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.3, ALogP 4.27, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1cccc(-c2c(O)cccc2O)c1-3
InChIKey: WJRKPLARAFQQGZ-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 343.43, ALogP 4.52, HBA 3, HBD 2, PSA 43.7, QED 0.68
Compound (SMILES): Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65
InChIKey: BTXNYTINYBABQR-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.45, ALogP 5.08, HBA 8, HBD 6, PSA 155.52, QED 0.12
Compound (SMILES): NCCC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIKey: WNGBWNCQSARWSJ-ZDUSSCGKSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: Inhibitory constant against purified Folyl-polyglutamate synthase obtained from human
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 425.45, ALogP 0.12, HBA 10, HBD 6, PSA 208.05, QED 0.27
Compound (SMILES): CCCN(CCC)C1COc2cccc(O)c2C1
InChIKey: QPVJRLOTNHJYTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.35, ALogP 2.82, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CC(C)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: ZUDQAXLYGZJPSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 266.77, ALogP 2.64, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): NCCc1c[nH]c2c(O)cc(O)cc12
InChIKey: LXWHQTNFZDTKBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 192.22, ALogP 1.08, HBA 3, HBD 4, PSA 82.27, QED 0.57
Compound (SMILES): O=C1[C@@H]2C(c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: LICBSFIRLFZRKJ-AHTKWCMKSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Staphylococcus aureus
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 560.31, ALogP 5.71, HBA 5, HBD 0, PSA 80.75, QED 0.3
Compound (SMILES): COc1ccccc1N1C(=O)[C@@H]2C(c3ccccc3C)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O
InChIKey: VCSFDLJBNIZNML-OJSMNCEXSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Staphylococcus aureus
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 467.48, ALogP 3.7, HBA 6, HBD 0, PSA 89.98, QED 0.43
Compound (SMILES): COC(=O)C1NC(c2ccccc2)[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12
InChIKey: XUHFWCDSFPXZOX-NJINODPHSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Staphylococcus aureus
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.26, ALogP 2.99, HBA 5, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccccc2)CC1
InChIKey: AMBPIKSQPHQYTQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.41, ALogP 3.06, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1cccc(-c2ccccc2)c1-3
InChIKey: TVYKKVMHDGSECW-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-HT from rat 5-hydroxytryptamine 7 receptor expressed in CHO cells
Measurement: Ki = 9.78 nM (pChEMBL 8.010000228881836)
Descriptors: MW 311.43, ALogP 5.11, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3C(c4ccccc4)NC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1Cl
InChIKey: NRQOSUFGOBXBPM-LGTSYYJHSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Staphylococcus aureus
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 470.91, ALogP 3.92, HBA 5, HBD 1, PSA 83.55, QED 0.45
Compound (SMILES): CCCN(C1COc2cccc(OC)c2C1)N1C(=O)C2CCCC2C1=O
InChIKey: GMZUEVUOVVLGAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 358.44, ALogP 2.41, HBA 5, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): NC(=O)CN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: SUZSWSSXVHSRLT-ICSRJNTNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]- Substance P from human Neurokinin 1 (hNK1) receptor expressed in CHO cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 460.42, ALogP 4.93, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): O=C(c1ccccc1)C1NC(c2ccccc2)[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]12
InChIKey: WMWJWVVDNQAKMI-GEOZSUPMSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Staphylococcus aureus
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 465.34, ALogP 4.7, HBA 4, HBD 1, PSA 66.48, QED 0.45
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@@H]3N
InChIKey: DAKGDRVNCPHAPY-KDOFPFPSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 262.36, ALogP 2.8, HBA 2, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): CCCN(CCC)C1CCc2ccccc2C1
InChIKey: IMMAROBNUIRASX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 231.38, ALogP 3.67, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C1[C@H]2C(c3ccccc3)NC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: UXPTXBKAXWFVIX-OSBQEZSISA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Staphylococcus aureus
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 491.33, ALogP 4.26, HBA 5, HBD 1, PSA 83.55, QED 0.43
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1
InChIKey: KIRGLCXNEVICOG-SOFGYWHQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 449.69, ALogP 7.48, HBA 4, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(O)cc3)[nH]c2n(CCC)c1=O
InChIKey: GLDYYZLOHBXJBU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors on rat cortical membranes
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 328.37, ALogP 2.08, HBA 6, HBD 2, PSA 92.91, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(I)cc2)CC1
InChIKey: PZTFOAIQGVVNAX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 493.39, ALogP 3.63, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NCc2ccccn2)cc1-c1cccc2ccccc12)C(=O)O
InChIKey: CXCXBXSZFZAHTG-MHZLTWQESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of [3H]FPP incorporation into H-Ras-CVLS by Farnesyl transferase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 467.57, ALogP 5.74, HBA 4, HBD 3, PSA 91.32, QED 0.29
Compound (SMILES): NCCCCN1CCN(c2ccccc2)CC1
InChIKey: RWIRRGMFYMCBLH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 233.36, ALogP 1.55, HBA 3, HBD 1, PSA 32.5, QED 0.78
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: FRVBLOCRPDPORZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]CGS-21680 radioligand.
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 475.55, ALogP 3.7, HBA 7, HBD 2, PSA 111.01, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: QTMMGCYGCFXBFI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat cerebral cortical membranes by [3H]cyclohexyladenosine displacement.
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 386.41, ALogP 1.84, HBA 7, HBD 2, PSA 119.21, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(NCc2ccncc2)ccc1-c1ccccc1)C(=O)O
InChIKey: FTCZIJXHWDHTQT-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of [3H]FPP incorporation into H-Ras-CVLS by Farnesyl transferase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 417.51, ALogP 4.59, HBA 4, HBD 3, PSA 91.32, QED 0.47
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: NQRKKQKMTGLNOZ-XBWDGYHZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by stopped-flow CO2 hydration method
Measurement: Ki = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 338.38, ALogP -0.82, HBA 7, HBD 2, PSA 118.34, QED 0.69
Compound (SMILES): N=C(N)c1ccc2[nH]ccc2c1
InChIKey: DAUPWONEWDTPEP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant against bovine trypsin
Measurement: Ki = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 159.19, ALogP 1.45, HBA 1, HBD 3, PSA 65.66, QED 0.43
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCN1CCN(c2ccccc2)CC1
InChIKey: XJIVMDLRFJXHEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 335.41, ALogP 2.1, HBA 4, HBD 0, PSA 43.86, QED 0.8
Compound (SMILES): O=C(O)C[C@H](NC(=O)C(c1ccccc1)n1cccc(NC(=O)c2cccc3ccccc23)c1=O)C(=O)COc1ccccc1
InChIKey: FYAGWFMOAUUIPQ-QGFKTNLFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible inhibition of recombinant human IL-1 beta converting enzyme.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 603.63, ALogP 4.45, HBA 7, HBD 3, PSA 143.8, QED 0.19
Compound (SMILES): Clc1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: RANMHKQOJANPJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat cortex using [3H]5-HT
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 232.71, ALogP 3.2, HBA 1, HBD 2, PSA 27.82, QED 0.78
Compound (SMILES): Oc1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: YMCFWPXQTPNUBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat cortex using [3H]5-HT
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 214.27, ALogP 2.25, HBA 2, HBD 3, PSA 48.05, QED 0.68
Compound (SMILES): N#Cc1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: VADZOZAUGGYKFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 223.28, ALogP 2.42, HBA 2, HBD 2, PSA 51.61, QED 0.78
Compound (SMILES): CCCN(CCC)C1CCc2cccc(C(C)=O)c2C1
InChIKey: SDJCCUJEEKDIBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 273.42, ALogP 3.87, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCCN(CCCCN1CCCCC1)C1COc2cccc(OC)c2C1
InChIKey: MLJJVRAVVNCLMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 360.54, ALogP 3.98, HBA 4, HBD 0, PSA 24.94, QED 0.62
Compound (SMILES): COc1cc(/C=C/c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc(OC)c1OC
InChIKey: BPIQNFNKBYWCNB-VOTSOKGWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki > 2280 nM (pChEMBL 5.642000198364258)
Descriptors: MW 372.38, ALogP 1.16, HBA 8, HBD 1, PSA 100.37, QED 0.72
Compound (SMILES): NC(CS)Cc1ccccc1
InChIKey: BUAPSNKVPWEGPA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibitory potency against aminopeptidase N (APN)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 167.28, ALogP 1.49, HBA 2, HBD 2, PSA 26.02, QED 0.66
Compound (SMILES): CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1
InChIKey: JOATXPAWOHTVSZ-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.5, ALogP 2.89, HBA 5, HBD 3, PSA 90.9, QED 0.57
Compound (SMILES): CCCNC1CCc2cccc(OC)c2C1
InChIKey: MLSPZCYBIFMZQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 219.33, ALogP 2.55, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): C[C@H]1O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: RKHFCCCZHCGREZ-CDDJKKQXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM HEPES and 100 uM Na2SO4 at pH 7.5 by ThermoFluor method
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 325.34, ALogP -0.79, HBA 8, HBD 1, PSA 115.54, QED 0.72
Compound (SMILES): Cc1ccc2[nH]cc(C3=CCN(C)CC3)c2c1
InChIKey: OZABQVLBBKUAEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 226.32, ALogP 3.2, HBA 1, HBD 1, PSA 19.03, QED 0.79
Compound (SMILES): COc1cccc2c1CC(N1CCCC1)CO2
InChIKey: HDUPNKAXLWKEFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): COc1ccc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1OC
InChIKey: QTVJUPYVJXQCDT-VQHVLOKHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes.
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 356.38, ALogP 1.16, HBA 8, HBD 0, PSA 80.28, QED 0.7
Compound (SMILES): NC1CCc2cc(O)c(O)cc2C1
InChIKey: ASXGAOFCKGHGMF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 179.22, ALogP 0.91, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: WBWFIUAVMCNYPG-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 330.78, ALogP 1.79, HBA 6, HBD 0, PSA 61.82, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3cccc(NC(=O)CCC(=O)O)c3)n2C)n(C)c1=O
InChIKey: JPNMOUGHIUTCRP-BQYQJAHWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 411.42, ALogP 0.94, HBA 8, HBD 2, PSA 128.22, QED 0.62
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3ccccc3)n2C)n(C)c1=O
InChIKey: OBOGEXJSNUIECN-MDZDMXLPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 296.33, ALogP 1.14, HBA 6, HBD 0, PSA 61.82, QED 0.71
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cccs2)c1
InChIKey: NEIYCJCCYGTVNA-VQHVLOKHSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibition of pig liver squalene epoxidase in HepG2 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 474.69, ALogP 4.88, HBA 5, HBD 0, PSA 49.85, QED 0.44
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: YBPFUQMJALVNAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 300.79, ALogP 3.3, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: FGZISPCFLHSBOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 238.72, ALogP 2.01, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCCN)C(=O)O)cc1
InChIKey: XZMFYMLGNMSYOG-AWEZNQCLSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P48760
Assay: Inhibitory constant against purified Folyl-polyglutamate synthase obtained from rat
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.48, ALogP 0.14, HBA 10, HBD 5, PSA 199.26, QED 0.3
Compound (SMILES): CCC1CCN(C=O)c2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: ICKZVZFIQAMKFY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in CV-1 cells was determined as a function of maximal inhibition of dihydrotestosterone using cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.3, ALogP 3.82, HBA 3, HBD 1, PSA 53.43, QED 0.85
Compound (SMILES): CCCCCCCCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: RODHUSJCLTZOJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of radioligand [3H]2-(di-N-propylamino)-8-hydroxytetralin from 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenate
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 332.49, ALogP 3.94, HBA 4, HBD 0, PSA 24.94, QED 0.67
Compound (SMILES): Cc1cnc2c(c1)[C@@H]1c3cc(O)c(O)cc3CC[C@H]1NC2
InChIKey: OTRPXYDXEWMYIL-DYVFJYSZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Potency in adenylate cyclase functional assay against Dopamine receptor D1
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 282.34, ALogP 2.35, HBA 4, HBD 3, PSA 65.38, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)C2CCCCC2)CC1
InChIKey: NDSKONMZWSLWOI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 373.54, ALogP 3.29, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: RJNTXRMRYBQFCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in human CYP3A4 assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 413.56, ALogP 3.31, HBA 5, HBD 0, PSA 53.09, QED 0.51
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CC2
InChIKey: BGOQGUHWXBGXJW-RHSMWYFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for its affinity towards D2 receptor in rat striatal membrane
Measurement: IC50 = 87.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 267.33, ALogP 2.65, HBA 3, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): c1ccc(CCCNC2CCc3ccccc3C2)cc1
InChIKey: CEMUKLXXZBFFNQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]DTG binding to Sigma opioid receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 265.4, ALogP 3.77, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): C#Cc1cccc2c1CC(N(CCC)CCC)CC2
InChIKey: LYBXSCJLHDEMEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 255.41, ALogP 3.65, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccccc2)C1
InChIKey: TYKXLUMYKFFSJE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.39, ALogP 4.46, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CN1CC=C(c2cn(Cc3ccccc3)c3ccccc23)CC1
InChIKey: JCCNEBIRCTWQEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 302.42, ALogP 4.41, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): COc1cccc(Cn2nc(-c3ccccc3)c(Cc3ccc4c(c3)OCO4)c2C(=O)O)c1
InChIKey: FNTQOHODKUIKDA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125-I] labelled ET-1 endothelin binding to Endothelin B receptor in rat cerebellum
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 442.47, ALogP 4.62, HBA 6, HBD 1, PSA 82.81, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NCc2c[nH]cn2)cc1-c1cccc2ccccc12)C(=O)O
InChIKey: ODTFPKNIFYMEHP-VWLOTQADSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of [3H]FPP incorporation into H-Ras-CVLS by Farnesyl transferase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 456.55, ALogP 5.07, HBA 4, HBD 4, PSA 107.11, QED 0.28
Compound (SMILES): CCCc1ccc2c(n1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: KBXQAHKIUBTDCL-DNVCBOLYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Potency in adenylate cyclase functional assay against Dopamine receptor D1
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 310.4, ALogP 3, HBA 4, HBD 3, PSA 65.38, QED 0.75
Compound (SMILES): COc1ccc2c(n1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: IBBZFQYJQGDOGF-SJKOYZFVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Potency in adenylate cyclase functional assay against Dopamine receptor D1
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 298.34, ALogP 2.05, HBA 5, HBD 3, PSA 74.61, QED 0.7
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3cccnc3CN[C@@H]1CC2
InChIKey: ZFSVGJPKLUWVIK-MLGOLLRUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Potency in adenylate cyclase functional assay against Dopamine receptor D1
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 268.32, ALogP 2.04, HBA 4, HBD 3, PSA 65.38, QED 0.64
Compound (SMILES): CN1CCN(c2nc3cc(C(F)(F)F)ccc3n3cccc23)CC1
InChIKey: LXFHSCDLMBZYKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat cortex using [3H]5-HT
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 334.35, ALogP 3.26, HBA 4, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): CC1CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: RMTQEFNUARDGRY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in CV-1 cells using cotransfection assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 282.27, ALogP 3.88, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): CC(C)C1CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: VZTAHXYHOJAXAZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in CV-1 cells using cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.32, ALogP 4.51, HBA 3, HBD 2, PSA 45.15, QED 0.81
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3ccncc3CN[C@@H]1CC2
InChIKey: USNRFQBPPPITNX-CZUORRHYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Potency in adenylate cyclase functional assay against Dopamine receptor D1
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 268.32, ALogP 2.04, HBA 4, HBD 3, PSA 65.38, QED 0.64
Compound (SMILES): Cc1cncc2c1CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: AUENKTRXUKDSTC-PBHICJAKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Potency in adenylate cyclase functional assay against Dopamine receptor D1
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 282.34, ALogP 2.35, HBA 4, HBD 3, PSA 65.38, QED 0.65
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2c1SCCC2
InChIKey: HTWFXPCUFWKXOP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.45, ALogP 2.85, HBA 4, HBD 2, PSA 41.49, QED 0.88
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: XFERGYRFFJXSGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 230.29, ALogP 3.03, HBA 1, HBD 1, PSA 19.03, QED 0.8
Compound (SMILES): O=C(NCc1ccccn1)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIKey: YKLMGVJEZXDKGA-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 531.61, ALogP 3.74, HBA 7, HBD 1, PSA 79.18, QED 0.39
Compound (SMILES): Cc1cc(C)cc(-c2cc(NCc3c[nH]cn3)ccc2C(=O)N[C@@H](CC(C)C)C(=O)O)c1
InChIKey: SUTIPWLBYIUOBW-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of [3H]FPP incorporation into H-Ras-CVLS by Farnesyl transferase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 434.54, ALogP 4.53, HBA 4, HBD 4, PSA 107.11, QED 0.4
Compound (SMILES): O=C1[C@@H]2C(c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: SJMOHJFCZHUNAC-AHTKWCMKSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Staphylococcus aureus
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 492.31, ALogP 4.69, HBA 5, HBD 0, PSA 80.75, QED 0.38
Compound (SMILES): Cc1ccc(N2C(=O)[C@H]3C(c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1Cl
InChIKey: GCUYOEKSCGUNQG-JAZPPYFYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Staphylococcus aureus
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 471.9, ALogP 4.34, HBA 5, HBD 0, PSA 80.75, QED 0.41
Compound (SMILES): CCCN(CCC)C1CCc2cccc(C(=O)OC)c2C1
InChIKey: PAAKORCQGYIBPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 289.42, ALogP 3.45, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCCN(CCCCN1CCOCC1)C1COc2cccc(OC)c2C1
InChIKey: LUDDDWQEQCANFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.51, ALogP 2.82, HBA 5, HBD 0, PSA 34.17, QED 0.63
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChIKey: GGOAQSGCBDRTHT-JAKMQLQISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant value for Carbonic anhydrase II in human determined in pH-shift assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 361.35, ALogP -1.89, HBA 10, HBD 1, PSA 149.68, QED 0.6
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3cncc(F)c3CN[C@@H]1CC2
InChIKey: DPWOYQPDXBTFJT-CJNGLKHVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Potency in adenylate cyclase functional assay against Dopamine receptor D1
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 286.31, ALogP 2.18, HBA 4, HBD 3, PSA 65.38, QED 0.65
Compound (SMILES): COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
InChIKey: OGHNVEJMJSYVRP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35