lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(n1)Oc1ccc(C(C)C(=O)O)cc1C2
InChIKey: FJDZVZSBZSMBTP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibitory activity against COX-1 from rat peritoneal leukocytes, measured by PGE-2 produced (enzyme immunoassay)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 269.3, ALogP 3.27, HBA 3, HBD 1, PSA 59.42, QED 0.78
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)OC(=O)OC2CCCCC2)nc1C(=O)O
InChIKey: PYCASCCEVIFVMW-VWNXMTODSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity was evaluated against human Endothelin B receptor
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 539.63, ALogP 5.47, HBA 8, HBD 2, PSA 132.89, QED 0.32
Compound (SMILES): CCc1ccc(-c2cc(C#CC(C)N(O)C(=O)C(C)C)nn2-c2ccc(OC)cc2)cc1
InChIKey: FUXVQILQPYRMIO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 431.54, ALogP 4.72, HBA 5, HBD 1, PSA 67.59, QED 0.35
Compound (SMILES): CN1CCCN(c2ccccc2-c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: GBXQTAMUKOSFPP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 574.51, ALogP 6.7, HBA 5, HBD 2, PSA 77.57, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(-c2ccccc2N2CCCNCC2)cc1
InChIKey: QAOJXMKGOCECEF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 560.49, ALogP 6.36, HBA 5, HBD 3, PSA 86.36, QED 0.26
Compound (SMILES): Cc1cccc2c1C(CN(C)C)CN2c1ccc(F)cc1
InChIKey: FOPDUCMTADSUBN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for Dopamine receptor D2
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 284.38, ALogP 3.93, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CN1CCc2cccc3c2C(CN3)C1
InChIKey: JJELBIARFJVXTD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for Dopamine receptor D2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 188.27, ALogP 1.68, HBA 2, HBD 1, PSA 15.27, QED 0.67
Compound (SMILES): CCCS(=O)(=O)NCCOc1nc(-c2cc(OC)c(OC)c(OC)c2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: KWLKTEPEDKFNSG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 731.85, ALogP 5, HBA 13, HBD 2, PSA 186.39, QED 0.13
Compound (SMILES): CCN1C(=O)C2CC2(c2ccc(N)cc2)C1=O
InChIKey: BRNHZIHRHWDZMX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 androstenedione
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 230.27, ALogP 0.92, HBA 3, HBD 1, PSA 63.4, QED 0.61
Compound (SMILES): Cn1cc(/C=C2\C(=O)Nc3cccnc32)c2ccccc21
InChIKey: NXNQLECPAXXYTR-LCYFTJDESA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 275.31, ALogP 3.07, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(C(C)C)[nH]1
InChIKey: IZTNRCCEULIKNC-RPWUZVMVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of Endothelin-3 (ET-3) binding to Endothelin B receptor binding sites in porcine cerebellar membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 550.7, ALogP 5.11, HBA 4, HBD 5, PSA 143.21, QED 0.24
Compound (SMILES): COc1cc(Br)cc(C(=O)NC[C@H]2CCCN2Cc2ccccc2)c1OC
InChIKey: VQFIJOMUUDIPOY-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding to rat striatal dopamine receptor D2
Measurement: Ki = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 433.35, ALogP 3.86, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccccc1
InChIKey: GFORNYWGPFXWHV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Inhibition of [3H]pyrilamine binding to Histamine H1 receptor in rat cortex
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 363.5, ALogP 3.11, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): COCCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: MNCTYOZUGJEKBK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 487.39, ALogP 4.97, HBA 5, HBD 2, PSA 83.56, QED 0.45
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)Nc2ccccn2)nc1C(=O)O
InChIKey: RHFGRSNVCQCNLO-LEWJYISDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 532.6, ALogP 4.2, HBA 7, HBD 4, PSA 151.38, QED 0.24
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCC(=O)O)c(Cl)c1Cl
InChIKey: BODOXPRBLCFXNR-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 438.38, ALogP 5.57, HBA 3, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1
InChIKey: CYHYOQQJILLXPV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: 50% inhibition of JY-8 cell adhesion to ICAM-1 via leukocyte function-associated antigen-1 (LFA-1) with 50% FBS
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 590.57, ALogP 5.68, HBA 5, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1ccc(OCCCCC#Cc3cccnc3)cc1)c1ccc(F)cc21
InChIKey: JVPRGMUQAFLVBU-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Human microsomal Thromboxane synthase inhibition was determined by inhibiting TXB2 formation from [14C]- labelled arachidonic acid
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 510.61, ALogP 6.72, HBA 4, HBD 1, PSA 64.35, QED 0.2
Compound (SMILES): CN(C)c1ccccc1-c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: IXIGSFVEWZYVDT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 505.41, ALogP 6.63, HBA 4, HBD 2, PSA 74.33, QED 0.31
Compound (SMILES): N=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)c1ccc(OC(F)(F)F)cc1
InChIKey: GLRQVFXONJDZOI-HSZRJFAPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of human sst2 receptor expressed in CHO cells
Measurement: Ki = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 489.5, ALogP 6.36, HBA 3, HBD 4, PSA 89.58, QED 0.16
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1
InChIKey: VFJFHKSDNUMTES-HXUWFJFHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of human sst2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 4.94, HBA 2, HBD 4, PSA 85.6, QED 0.38
Compound (SMILES): Cc1cnc(NC(=O)C2=C(O)c3sccc3S(=O)(=O)N2C)s1
InChIKey: OBRXEHBNQXENBK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE2 production('+' indicates 90-110% inhibition)
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.44, ALogP 2.01, HBA 7, HBD 2, PSA 99.6, QED 0.86
Compound (SMILES): CCN(CC)CC#CCN1C(=O)c2ccccc2C1=O
InChIKey: DEWGBLHKQDVWLX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB (quinuclidinyl benzylate) from muscarinic M2 receptor of rat heart homogenates.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 270.33, ALogP 1.63, HBA 3, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CCN(CC)CC#CCN1C(=O)NC2(CCc3ccccc32)C1=O
InChIKey: NODORPYRBFFQQU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB (quinuclidinyl benzylate) from muscarinic M2 receptor of rat heart homogenates.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 1.73, HBA 3, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3sccc32)cc1O)c1ccccc1-c1ccccc1
InChIKey: VEPHBJSUUHDIPP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 468.58, ALogP 6.36, HBA 4, HBD 2, PSA 69.64, QED 0.34
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1C
InChIKey: ZWJUOYUYIQDUSS-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 2.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 411.4, ALogP 3.67, HBA 6, HBD 0, PSA 74.08, QED 0.65
Compound (SMILES): CN1CCC(=C2c3cc(SC(F)(F)F)ccc3CCn3cccc32)CC1
InChIKey: FIYYHZQEJYUHEB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Displacement of [3H]- clonidine radioligand binding at the alpha-2 adrenergic receptor binding site of calf cerebral cortex
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 378.46, ALogP 5.18, HBA 3, HBD 0, PSA 8.17, QED 0.63
Compound (SMILES): CCS(=O)(=O)NCCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: JXZLHWXGEORAOB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 642.76, ALogP 4.15, HBA 11, HBD 2, PSA 171.59, QED 0.2
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCNS(=O)(=O)c1cccs1
InChIKey: ASUNSLBCCFVKJD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 696.83, ALogP 5.25, HBA 12, HBD 2, PSA 171.59, QED 0.15
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C2CC2)nc1OCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: YIAMEKMEHNLSQG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 666.82, ALogP 5.92, HBA 9, HBD 2, PSA 145.81, QED 0.17
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC#CCO
InChIKey: FPZOGKSKYWZFIO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 575.65, ALogP 4.21, HBA 10, HBD 2, PSA 145.65, QED 0.28
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)c(Cl)cc(Cl)c1OC
InChIKey: JGQKBQNMKHVABS-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding to rat striatal dopamine receptor D2
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 361.27, ALogP 3.22, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): Cn1c(=O)c2nc(-c3cccnc3)[nH]c2n(C)c1=O
InChIKey: XUYWNICQFANXQY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 257.25, ALogP 0.02, HBA 6, HBD 1, PSA 85.57, QED 0.67
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: VXFJYXUZANRPDJ-RYKRAOIVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 430.55, ALogP 2.77, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(CC4SC(=O)N(CC(=O)O)C4=O)cc3)CC2)ccc1O
InChIKey: YAMUDQXLOYISEJ-NQCNTLBGSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of 125 I-Iodocyanopindolol binding to Beta-1 adrenergic receptor
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 592.7, ALogP 1.75, HBA 10, HBD 5, PSA 176.58, QED 0.24
Compound (SMILES): NC(=O)C1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: VFHCWZOOWGZTFF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 526.42, ALogP 4.59, HBA 5, HBD 3, PSA 117.42, QED 0.42
Compound (SMILES): COc1ccc(CC(C)N)cc1O
InChIKey: IHPFVQVCJHQPFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Antagonistic against 5-hydroxytryptamine 2B receptor
Measurement: Kd = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 181.24, ALogP 1.29, HBA 3, HBD 2, PSA 55.48, QED 0.74
Compound (SMILES): COc1ccc(O)c(CC(C)N(C)C)c1
InChIKey: WVOCLWKEAPAHID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Antagonistic against 5-hydroxytryptamine 2B receptor
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 209.29, ALogP 1.89, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): N[C@@H](Cc1onc(O)c1-c1ccc(O)cc1)C(=O)O
InChIKey: AWHJMTINWUANCP-QMMMGPOBSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: The compound was tested for the receptor binding affinity at Metabotropic glutamate receptor 1 using established second messenger assay systems.
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 264.24, ALogP 0.71, HBA 6, HBD 4, PSA 129.81, QED 0.64
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)O
InChIKey: XPTCZRVEJCEMFM-XZOQPEGZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 537.66, ALogP 4.57, HBA 6, HBD 3, PSA 129.7, QED 0.37
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)O
InChIKey: UREHKNVWNSKDFU-PKTZIBPZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.68, ALogP 4.31, HBA 5, HBD 4, PSA 132.35, QED 0.32
Compound (SMILES): Cc1oc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCC2)nc1C(=O)O
InChIKey: OLDYFOJNCTZZEK-XZOQPEGZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.63, ALogP 4.61, HBA 5, HBD 5, PSA 149.35, QED 0.26
Compound (SMILES): Cc1[nH]c([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCC2)nc1C(=O)O
InChIKey: KPIPNKHDLGRKHD-PKTZIBPZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 522.65, ALogP 4.34, HBA 4, HBD 6, PSA 152, QED 0.23
Compound (SMILES): O=C(N[C@H]1CNCCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-HXBUSHRASA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): CC(=N)NCc1ccccc1-c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: HIJFDIOXAYJNDY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 532.43, ALogP 6.65, HBA 4, HBD 4, PSA 106.97, QED 0.16
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2
InChIKey: AYDBLCSLKNTEJL-ZIHBUVQPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 289.33, ALogP 1.53, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CN1CCN(c2ccccc2-c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: FIXOUFMNZULNKP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 560.49, ALogP 6.31, HBA 5, HBD 2, PSA 77.57, QED 0.29
Compound (SMILES): COc1cc(C(=O)N2CCCC(N(C)C)c3sccc32)ccc1NC(=O)c1ccccc1-c1ccccc1
InChIKey: MKNXUJQNACYJMY-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 525.67, ALogP 6.72, HBA 5, HBD 1, PSA 61.88, QED 0.3
Compound (SMILES): CCCc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1
InChIKey: IEOUCXLUAHBHLA-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 2.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.44, ALogP 4.23, HBA 5, HBD 0, PSA 64.85, QED 0.63
Compound (SMILES): CN1CCC(=C2c3cc(C#N)ccc3CCn3cccc32)CC1
InChIKey: BUQZDJWQOJESIN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Displacement of [3H]- clonidine radioligand binding at the alpha-2 adrenergic receptor binding site of calf cerebral cortex
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 303.41, ALogP 3.44, HBA 3, HBD 0, PSA 31.96, QED 0.75
Compound (SMILES): CN1CCC(=C2c3cc(Cl)ccc3CCn3cccc32)CC1
InChIKey: OAVSSHHXIPFXGN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Displacement of [3H]- clonidine radioligand binding at the alpha-2 adrenergic receptor binding site of calf cerebral cortex
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 312.84, ALogP 4.23, HBA 2, HBD 0, PSA 8.17, QED 0.71
Compound (SMILES): CN(O)C(=O)/C=C/c1ccc2c(ccc3ccccc32)c1
InChIKey: YYXIRZNCGWVYCR-YRNVUSSQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 277.32, ALogP 3.85, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): COc1ccccc1-c1cc(/C=C2\C(=O)Nc3ncc(Br)cc32)cc(Br)c1O
InChIKey: RIJBDOXTEPVDPJ-APSNUPSMSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 41052.3 nM (pChEMBL 4.389999866485596)
Descriptors: MW 502.16, ALogP 5.48, HBA 4, HBD 2, PSA 71.45, QED 0.47
Compound (SMILES): CCCCCCC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: CQGUKDZSAPDCJL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gelatinase A, matrix metalloprotease-2
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 380.44, ALogP 4.05, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): CC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: RTBMLCLTYAPKIF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gelatinase A, matrix metalloprotease-2
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 310.31, ALogP 2.1, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1[N+](=O)[O-])Cc1ccccc1[N+](=O)[O-]
InChIKey: HWVIRUSPVVRQOV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase from human serum
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 724.99, ALogP 8.23, HBA 8, HBD 0, PSA 133.38, QED 0.05
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC#CCO
InChIKey: DUZPNAKTFLDXQA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 569.64, ALogP 2.81, HBA 11, HBD 2, PSA 145.23, QED 0.35
Compound (SMILES): COc1cc(CC(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: RPMPXKASBWJZPP-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against human NK2 receptors from HSKR-1 cells using [125I]-Iodohistidyl NKA
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 654.64, ALogP 5.64, HBA 6, HBD 1, PSA 94.33, QED 0.29
Compound (SMILES): C#CCOc1nc(N2CCOCC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: HMDVOILXHRHOGL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 539.61, ALogP 3.45, HBA 10, HBD 1, PSA 125, QED 0.38
Compound (SMILES): C#CCOc1nc(-c2ccncc2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: OZBAKTZMSBVKFA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 531.59, ALogP 4.67, HBA 9, HBD 1, PSA 125.42, QED 0.29
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1
InChIKey: VADSOILOUXGLQQ-XMMPIXPASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of human sst2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.51, ALogP 6.22, HBA 2, HBD 3, PSA 73.57, QED 0.25
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M1
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)Nc2ccccc2)nc1C(=O)O
InChIKey: AZRZDILDBHZBRH-PKTZIBPZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 530.63, ALogP 4.54, HBA 5, HBD 5, PSA 141.14, QED 0.2
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCOC23CCCCC3)nc1C(=O)O
InChIKey: JICVNKHGPWAGMS-BJKOFHAPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 579.7, ALogP 4.69, HBA 7, HBD 3, PSA 138.93, QED 0.33
Compound (SMILES): N[C@@H](Cc1onc(O)c1-c1ccccc1O)C(=O)O
InChIKey: VZEDUFAJDGBEHT-ZETCQYMHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: The compound was tested for the receptor binding affinity at Metabotropic glutamate receptor 5 using established second messenger assay systems.
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 264.24, ALogP 0.71, HBA 6, HBD 4, PSA 129.81, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(Cl)cc2)nc1
InChIKey: IJZTYZVSNKJHIJ-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 2.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 383.81, ALogP 3.93, HBA 5, HBD 0, PSA 64.85, QED 0.68
Compound (SMILES): COc1ccc(OCc2ccccc2)c(CCN(C)C)c1
InChIKey: RPRUYWDHAFSOLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Antagonistic against 5-hydroxytryptamine 2B receptor
Measurement: Kd = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 285.39, ALogP 3.38, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CCN(CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(C)o1
InChIKey: LVLUGEIHRYDOGD-LEWJYISDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 497.6, ALogP 4.03, HBA 5, HBD 4, PSA 140.56, QED 0.32
Compound (SMILES): Cc1oc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NCc2ccccc2)nc1C(=O)O
InChIKey: MJVXDIGNCKNWHO-BJKOFHAPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 531.61, ALogP 4.48, HBA 5, HBD 5, PSA 149.35, QED 0.19
Compound (SMILES): CNC(=O)c1nc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)oc1C
InChIKey: GJMWRNQOTARVKK-BJKOFHAPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 536.68, ALogP 4.22, HBA 5, HBD 4, PSA 132.36, QED 0.33
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccc(N)cc1)C2C(=O)O
InChIKey: APSXUHZDZKOQMG-ZIHBUVQPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]mazindol binding to the dopamine transporter.
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 304.35, ALogP 1.36, HBA 5, HBD 2, PSA 92.86, QED 0.65
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)[N+]2(C)C
InChIKey: NRJDVMYLISHSNW-CIDNJEQPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]mazindol binding to the dopamine transporter.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.39, ALogP 2.01, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2CCN(C)C[C@H]2C)cc1
InChIKey: JWKRKSZDOLYLPR-AUSIDOKSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity of [H]DADLE to the delta opioid receptor from rat brain
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 379.55, ALogP 4.65, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): NC1=NCCCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: MGQKPZVSWAKTTK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 511.41, ALogP 4.8, HBA 6, HBD 3, PSA 112.71, QED 0.44
Compound (SMILES): NC1=NCCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: USRGEBOLBAUWHB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 497.39, ALogP 4.41, HBA 6, HBD 3, PSA 112.71, QED 0.47
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCC2C)nc1C(=O)O
InChIKey: BWWBBAYBFCKZRO-KJMRNSNESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 550.7, ALogP 4.6, HBA 5, HBD 5, PSA 141.14, QED 0.25
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCC(O)CC2)nc1C(=O)O
InChIKey: ZEOPZXRWSAYYJV-ZYFYDLNSSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 553.66, ALogP 3.59, HBA 7, HBD 5, PSA 158.72, QED 0.26
Compound (SMILES): CN(O)C(=O)/C=C/c1ccc2ccc3ccccc3c2c1
InChIKey: IPSMBZZRHPTXDJ-YRNVUSSQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 277.32, ALogP 3.85, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CCC1(c2ccc(-c3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: XWZIZWWEAJZAMO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gelatinase A, matrix metalloprotease-2
Measurement: IC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 308.34, ALogP 2.37, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): CCCCCCC1(c2ccc(-c3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: KYTLMUVGULFASG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Gelatinase B, matrix metalloprotease-9
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 364.45, ALogP 3.93, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): CCCc1sc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)O
InChIKey: AMWBNAUCSURVEV-BJKOFHAPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of Endothelin-3 (ET-3) binding to Endothelin B receptor binding sites in porcine cerebellar membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 567.76, ALogP 5.68, HBA 5, HBD 4, PSA 127.42, QED 0.24
Compound (SMILES): CCCc1oc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)O
InChIKey: FANQEOMAOLAPAO-BJKOFHAPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of Endothelin-3 (ET-3) binding to Endothelin B receptor binding sites in porcine cerebellar membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 551.69, ALogP 5.21, HBA 5, HBD 4, PSA 140.56, QED 0.26
Compound (SMILES): CCn1nc(Cc2ccc(C#N)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: OLUONKODHNDKJM-HQRWHSCBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 585.77, ALogP 5.9, HBA 6, HBD 1, PSA 85.39, QED 0.34
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: RGGBJXQQHOWVSH-ZWKOTPCHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4-beta1 VCAM binding in Jurkat cell adhesion assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 511.38, ALogP 3.25, HBA 6, HBD 2, PSA 113.01, QED 0.43
Compound (SMILES): COc1ccc(CCNCC(O)C2=COc3ccccc3O2)cc1OC
InChIKey: IVPKTYYMHHZYTH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity of compound against Beta-2 adrenergic receptor in isolated guinea pig trachea
Measurement: Kd = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 357.41, ALogP 2.51, HBA 6, HBD 2, PSA 69.18, QED 0.71
Compound (SMILES): N=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)c1ccccc1
InChIKey: MKJHQNPSJUWWHN-HSZRJFAPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of human sst2 receptor expressed in CHO cells
Measurement: Ki = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 405.51, ALogP 5.46, HBA 2, HBD 4, PSA 80.35, QED 0.22
Compound (SMILES): CC(C)(C)NCC(O)C1=COc2ccccc2O1
InChIKey: ZGYGPFMXHNKTIY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity of compound against Beta-2 adrenergic receptor in isolated guinea pig trachea
Measurement: Kd = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 249.31, ALogP 2.05, HBA 4, HBD 2, PSA 50.72, QED 0.86
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2CCN(CC3CC3)C[C@@H]2C)cc1
InChIKey: IUJRGVLXTDRYRT-HFZDXXHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity of [H]DADLE to the delta opioid receptor from rat brain
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.61, ALogP 5.43, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): CN1C(O)=C(C(=O)Nc2ccc(Br)cc2Br)c2cc(Cl)ccc2S1(=O)=O
InChIKey: YGLJCPOBGVXDAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE2 production('+' indicates 90-110% inhibition)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 522.6, ALogP 4.36, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(F)cc2)nc1
InChIKey: AYHUIJHSLYVUDV-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 2.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 367.35, ALogP 3.41, HBA 5, HBD 0, PSA 64.85, QED 0.71
Compound (SMILES): C=CCN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)[C@@H](C)C1
InChIKey: VRFHDRZAAWMJKZ-NBGIEHNGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity of [H]DADLE to the delta opioid receptor from rat brain
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 421.59, ALogP 4.91, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2CCN(C)C[C@@H]2C)cc1
InChIKey: JWKRKSZDOLYLPR-WMZHIEFXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity of [H]DADLE to the delta opioid receptor from rat brain
Measurement: Ki = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 379.55, ALogP 4.65, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1ccc(OCCCC#Cc3cccnc3)cc1)c1ccc(F)cc21
InChIKey: DOADCIRUVGSBTJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Human microsomal Thromboxane synthase inhibition was determined by inhibiting TXB2 formation from [14C]- labelled arachidonic acid
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 496.58, ALogP 6.33, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): NNCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: BEIQTGVHNZJBMA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 430.3, ALogP 3.86, HBA 5, HBD 4, PSA 109.14, QED 0.35
Compound (SMILES): N=C1NCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: PQVFCLMXCUWYFV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 483.36, ALogP 4.23, HBA 4, HBD 4, PSA 110.21, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@]1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: WNVWQEYGDYDQLY-WGTDLESSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was measured using [3H]-DIDII against Opioid receptor delta 1 of rat brain
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 822.96, ALogP -0.57, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIKey: BSDJZQSNAUWLEB-VWLOTQADSA-N
Target: DNA-directed RNA polymerase subunit beta (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A8V2
Assay: Concentration required to inhibit RNA dependent RNA polymerase was determined from polio virus
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 512.57, ALogP 5.41, HBA 6, HBD 4, PSA 133.38, QED 0.23
Compound (SMILES): O=C1NC(=O)C(COCc2ccccc2)(c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: DDHOTWKNHXEMKO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gelatinase A, matrix metalloprotease-2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 416.43, ALogP 3.3, HBA 5, HBD 2, PSA 93.73, QED 0.58
Compound (SMILES): CCn1nc(Cc2ccc(OC(F)(F)F)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: AWVSZEIDIPLFFV-LEFKNYOOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 644.75, ALogP 6.93, HBA 6, HBD 1, PSA 70.83, QED 0.24
Compound (SMILES): COc1ccc(-n2nc(C#CC(C)N(O)C(C)=O)cc2-c2ccc(C)cc2)cc1
InChIKey: KNZSXUMSPZBUEG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) using broken rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 389.46, ALogP 3.83, HBA 5, HBD 1, PSA 67.59, QED 0.42
Compound (SMILES): CC(=N)N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1
InChIKey: HQPGNMVVNXSKCR-LJQANCHMSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of human sst2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.43, ALogP 4.43, HBA 2, HBD 4, PSA 80.35, QED 0.32
Compound (SMILES): CN1CCc2cccc3c2c(cn3-c2ccc(F)cc2)C1
InChIKey: IRXXYVVZUJPSPA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for Dopamine receptor D2
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 280.35, ALogP 3.76, HBA 2, HBD 0, PSA 8.17, QED 0.66
Compound (SMILES): OC(CN1CCCCCC1)C1=COc2ccccc2O1
InChIKey: MCTRYZVLYBCYQX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity of compound against Beta-2 adrenergic receptor in isolated guinea pig trachea
Measurement: Kd = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 275.35, ALogP 2.54, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): OC(CN1CCCCC1)C1=COc2ccccc2O1
InChIKey: CHICMXIHPHUJHH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity of compound against Beta-2 adrenergic receptor in isolated guinea pig trachea
Measurement: Kd = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 261.32, ALogP 2.15, HBA 4, HBD 1, PSA 41.93, QED 0.9
Compound (SMILES): Nc1ncc(Cc2ccc(OCCCCN3C(=O)c4ccccc4C3=O)cc2)c(N)n1
InChIKey: LXOVGKBHKVGVOF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 3644 nM (pChEMBL 5.440000057220459)
Descriptors: MW 417.47, ALogP 2.69, HBA 7, HBD 2, PSA 124.43, QED 0.43
Compound (SMILES): CN1C(O)=C(C(=O)Nc2ccccc2Cl)c2cc(Cl)ccc2S1(=O)=O
InChIKey: ZMIZKLFUKIHSJC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE2 production('+' indicates 90-110% inhibition)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 399.25, ALogP 3.49, HBA 4, HBD 2, PSA 86.71, QED 0.81
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C
InChIKey: ZPUCINDJVBIVPJ-JLVJUDLZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1ccccc1)C(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: KNJXBDULBVUQIT-MTGJIEFGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The compound was tested in vitro for its inhibitory activity against human Plasmin enzyme, activity expressed as IC50
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 456.53, ALogP -2.38, HBA 7, HBD 7, PSA 197.94, QED 0.17
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)OC2CCCCC2)nc1C(=O)O
InChIKey: QUJDRPRAFGCPRB-PKTZIBPZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity was evaluated against human Endothelin B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 537.66, ALogP 4.78, HBA 6, HBD 4, PSA 138.34, QED 0.29
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)CC2CCCCC2)nc1C(=O)O
InChIKey: WDJALAMRYSCDQD-RPWUZVMVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity was evaluated against human Endothelin B receptor
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 535.69, ALogP 4.81, HBA 5, HBD 4, PSA 129.11, QED 0.28
Compound (SMILES): CC1=CC(=O)NS(=O)(=O)O1
InChIKey: YGCFIWIQZPHFLU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 (DE3)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 163.15, ALogP -0.72, HBA 4, HBD 1, PSA 72.47, QED 0.51
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC23CC4CC(CC(C4)C2)C3)nc1C(=O)O
InChIKey: GDOJAPBZYKAXMB-CZAVTBICSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 589.74, ALogP 5.26, HBA 6, HBD 4, PSA 138.49, QED 0.25
Compound (SMILES): CN(C)NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: XPKNJXWMMWULIE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 458.35, ALogP 4.46, HBA 5, HBD 3, PSA 86.36, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)O)cc1
InChIKey: FBIGAJNVRFKBJL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 208.26, ALogP 2.45, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): CN1CCN=C1N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: HSOCJKVGABNCFC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 511.41, ALogP 4.63, HBA 6, HBD 2, PSA 89.93, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1F
InChIKey: VDICPBRPMLKVMM-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 2.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.38, ALogP 3.42, HBA 6, HBD 0, PSA 74.08, QED 0.66
Compound (SMILES): COCc1ccc2n1CC(N1CCN(C)CC1)c1cc(Cl)ccc1S2
InChIKey: AHDOWCJMWQLFRW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 in rat tissue homogenate using [3H]-spiperone as radioligand
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 377.94, ALogP 3.74, HBA 5, HBD 0, PSA 20.64, QED 0.81