lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc2c(c1)cc1n2CCNCC1
InChIKey: XORPZYQOYUSNCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 186.26, ALogP 1.79, HBA 2, HBD 1, PSA 16.96, QED 0.66
Compound (SMILES): CC(C)n1cnc2/c(=N/c3cccc(Cl)c3)nc(NCCO)[nH]c21
InChIKey: XZEFMZCNXDQXOZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity to GSK3-beta
Measurement: Kd = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 346.82, ALogP 2.63, HBA 6, HBD 3, PSA 91.12, QED 0.66
Compound (SMILES): CCCCCCCCCNC(=O)NC(CC(=O)[O-])C[N+](C)(C)C
InChIKey: JSALLKVJVSPQDX-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63704
Assay: Inhibitory activity against rat heart mitochondrial carnitine palmitoyltransferase 1b using [14C]palmitoyl-CoA as radioligand
Measurement: IC50 = 83200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 329.49, ALogP 1.25, HBA 3, HBD 2, PSA 81.26, QED 0.39
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(c3ccccc3)CC2)C(=O)NO)c(C)c1C
InChIKey: XBFJQKIHALLFRT-HHHXNRCGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 652.77, ALogP 3.54, HBA 9, HBD 2, PSA 137.95, QED 0.24
Compound (SMILES): O=C(O)C(C(=O)O)c1ccccc1
InChIKey: WWYDYZMNFQIYPT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Src SH2 domain in scintillation proximity binding assay (SPA)
Measurement: IC50 = 200000 nM (pChEMBL 3.700000047683716)
Descriptors: MW 180.16, ALogP 0.94, HBA 2, HBD 2, PSA 74.6, QED 0.68
Compound (SMILES): CC1(C)CCNc2ccc(C#Cc3ccc(C(=O)O)cc3)cc21
InChIKey: YGNKRZFJEMNOCO-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transactivation potency for Retinoic acid receptor beta
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 305.38, ALogP 3.88, HBA 2, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C#Cc3ccc(C(=O)O)cc3)cc21
InChIKey: MHPMVINNZFKVDI-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic acid receptor beta
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 319.36, ALogP 3.4, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(C)cc2C(=O)NO)cc1
InChIKey: LKRHPZIUVGMVCY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 426.49, ALogP 3.52, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)C(Cc2ccc3ccccc3c2)C(=O)NO)cc1
InChIKey: JRBJMWFZOMECPK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 385.44, ALogP 2.74, HBA 5, HBD 2, PSA 92.7, QED 0.5
Compound (SMILES): CC(C)N1C(=O)CC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: ITBZJOLQGJHZTG-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transactivation potency for Retinoic acid receptor gamma
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 361.44, ALogP 4.21, HBA 2, HBD 1, PSA 57.61, QED 0.82
Compound (SMILES): OCCCCOc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: QLIKXIFXWPYGPR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.34, ALogP 3.18, HBA 4, HBD 1, PSA 47.28, QED 0.71
Compound (SMILES): c1ccc(-n2cnc3cc(OCCCCN4CCOCC4)ccc32)cc1
InChIKey: MMCPIFMHHYLZBY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 351.45, ALogP 3.52, HBA 5, HBD 0, PSA 39.52, QED 0.61
Compound (SMILES): c1ccc(CCN2CCC(c3cc(-c4cccs4)[nH]n3)CC2)cc1
InChIKey: RQRBGNHBNQYSEI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 337.49, ALogP 4.56, HBA 3, HBD 1, PSA 31.92, QED 0.74
Compound (SMILES): c1ccc(CCN2CCC(c3cc(C4CCCCC4)n[nH]3)CC2)cc1
InChIKey: XNFZPEDEZVYDIU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 337.51, ALogP 4.88, HBA 2, HBD 1, PSA 31.92, QED 0.84
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: FYXKKUVBYAGWKK-VIJVRHQBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at cloned human mu-opioid receptor
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 530.71, ALogP 4.1, HBA 4, HBD 4, PSA 107.69, QED 0.45
Compound (SMILES): Fc1ccc(C(OCCN2CCC(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: VMIZSAUBUHOYHI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in Escherichia coli JM109
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 449.59, ALogP 6.81, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(OC(C)(C)C(=O)NO)cccc2C(=O)NO)cc1
InChIKey: CXRZYJPQMZBWAW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 529.57, ALogP 2.87, HBA 8, HBD 4, PSA 154.5, QED 0.23
Compound (SMILES): CCCN1CCc2nn3ccccc3c2C1
InChIKey: URWBDIMBZFWGSF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity of compound measured using [3H]spiperone for the cloned human dopamine receptor D2 long (high/low affinity is given as 230/53000)
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 215.3, ALogP 2.1, HBA 3, HBD 0, PSA 20.54, QED 0.76
Compound (SMILES): CC(C)Oc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: UGIHFRMZCNGEMK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 252.32, ALogP 3.81, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): c1ccc(-n2cnc3cc(OCC4CO4)ccc32)cc1
InChIKey: ROUJVMUSWKHDGG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 266.3, ALogP 2.8, HBA 4, HBD 0, PSA 39.58, QED 0.68
Compound (SMILES): C[C@@]12CCNC1Nc1ccc(OC(=O)Nc3ccccc3)cc12
InChIKey: ZTNAPMRRYAYAIK-DAFXYXGESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against plasma Butyrylcholinesterase (BChE) in humans.
Measurement: IC50 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 309.37, ALogP 3.3, HBA 4, HBD 3, PSA 62.39, QED 0.8
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@@H]1Cc1ccccc1)N1CCCC1
InChIKey: ZJOORZKUCNVYHT-CUUWFGFTSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 380.53, ALogP 3.65, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): c1ccc(CCN2CCC(c3cc(-c4cccnc4)[nH]n3)CC2)cc1
InChIKey: XTZZQQZBOKCCIX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki > 4200 nM (pChEMBL 5.376999855041504)
Descriptors: MW 332.45, ALogP 3.89, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): c1ccc(CCN2CCC(c3cc(-c4ccccn4)[nH]n3)CC2)cc1
InChIKey: RWEPTLSUVVSWHX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 332.45, ALogP 3.89, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): Oc1ccc(C[C@@H]2CCCN2CCCCCCN2CCC[C@H]2Cc2ccc(O)c(O)c2)cc1O
InChIKey: VQJOREUOQIWUDM-ZEQRLZLVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatal membranes using [3H]spiperone
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 468.64, ALogP 4.78, HBA 6, HBD 4, PSA 87.4, QED 0.28
Compound (SMILES): CC(C)N1CCC(C)(C)c2ccc(C#Cc3ccc(C(=O)O)cc3)cc21
InChIKey: PELTVBAJLHDYJZ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transactivation potency for Retinoic acid receptor beta
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 347.46, ALogP 4.68, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(OCC(=O)NO)cccc2C(=O)NO)cc1
InChIKey: CBMKHOZXSARYNG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 501.52, ALogP 2.09, HBA 8, HBD 4, PSA 154.5, QED 0.24
Compound (SMILES): CCCN(CCC)[C@H]1CCc2nn3ccccc3c2C1
InChIKey: PWWITWFCENNJEP-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity of compound measured using [3H]spiperone for the cloned human Dopamine receptor D2L (high/low affinity is given as 85/6400)
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 271.41, ALogP 3.31, HBA 3, HBD 0, PSA 20.54, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cccc2N(C)C)cc1
InChIKey: IEYUPLSSJBQATP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against Matrix metalloprotease-13
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 455.54, ALogP 3.28, HBA 6, HBD 2, PSA 99.18, QED 0.4
Compound (SMILES): CCCOc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: HZMHWEPYSPUYHD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 252.32, ALogP 3.81, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(F)c3)nc(NCCO)nc21
InChIKey: PSCCDYUWFQSBBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 5861 nM (pChEMBL 5.230000019073486)
Descriptors: MW 330.37, ALogP 2.69, HBA 7, HBD 3, PSA 87.89, QED 0.64
Compound (SMILES): Oc1cccc2c1ncn2-c1ccccc1
InChIKey: BUROQXWUPWBHDF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 210.24, ALogP 2.73, HBA 3, HBD 1, PSA 38.05, QED 0.67
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3ccccc3)n2)cc1)C(=O)O
InChIKey: ZERSZVIQLKNOSD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Peroxisome proliferator activated receptor gamma receptor in CV-1 cell was determined
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 382.42, ALogP 3.74, HBA 6, HBD 1, PSA 94.68, QED 0.6
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3cccc(F)c3)n2)cc1)C(=O)O
InChIKey: NGCBWFOLJZBGAA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Peroxisome proliferator activated receptor gamma receptor in CV-1 cell was determined
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 400.41, ALogP 3.88, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): Cc1ccccc1-c1nc(COc2ccc(CC(OC(C)C)C(=O)O)cc2)no1
InChIKey: LYKNWPZUOIVQJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Peroxisome proliferator activated receptor gamma receptor in CV-1 cell was determined
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 396.44, ALogP 4.04, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): Clc1ccc(-c2cc(C3CCN(Cc4ccccc4Cl)CC3)[nH]n2)cc1
InChIKey: LKPNIBAOVAQLNF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 386.33, ALogP 5.76, HBA 2, HBD 1, PSA 31.92, QED 0.62
Compound (SMILES): O=C(O)c1cc2c(cc1O)ncn2-c1ccccc1
InChIKey: FVMWOYILISEIBR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 254.25, ALogP 2.43, HBA 4, HBD 2, PSA 75.35, QED 0.74
Compound (SMILES): CCCN(CCCCCCN1CCC[C@@H]1Cc1ccc(O)c(O)c1)CCc1ccc(O)c(O)c1
InChIKey: NGGFFSQKRFAGBP-XMMPIXPASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatal membranes using [3H]spiperone
Measurement: Ki = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 470.65, ALogP 5.03, HBA 6, HBD 4, PSA 87.4, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cccc2C(F)(F)F)cc1
InChIKey: XRIJPQABKMSHIA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against Matrix metalloprotease-13
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 480.46, ALogP 4.23, HBA 5, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): CC(C)N1C(=O)CC(C)(C)c2ccc(C#Cc3ccc(C(=O)O)cc3)cc21
InChIKey: VGLHTUDDTCWTJC-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transactivation potency for Retinoic acid receptor gamma
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 361.44, ALogP 4.21, HBA 2, HBD 1, PSA 57.61, QED 0.82
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: VSEYLDNPHYTJMJ-MHKBYQEDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DPDPE binding to Opioid receptor delta 1 of rat brain membranes
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 1076.31
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC(C)(C)[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@@H]([C@@H](C)O)NC1=O
InChIKey: LAIDMTFKQJDMKH-MHKBYQEDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DPDPE binding to Opioid receptor delta 1 of rat brain membranes
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 1061.3
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(Cl)cccc2C(=O)NO)cc1
InChIKey: MJUMZXKGECTNMD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 446.91, ALogP 3.86, HBA 5, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): CCOc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: JFCSRORENGKHOD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.29, ALogP 3.42, HBA 3, HBD 0, PSA 27.05, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)c3ccccc3C2)cc1
InChIKey: LVCISLFBKIUEBD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant cyclooxygenase-1 enzyme
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 365.43, ALogP 3.99, HBA 2, HBD 1, PSA 60.16, QED 0.76
Compound (SMILES): CC(C)OC(Cc1ccc(OCCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)O
InChIKey: BJHZSSYBTHEQGF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human peroxisome proliferator activated receptor gamma was determined
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 532.44, ALogP 5.82, HBA 6, HBD 1, PSA 94.68, QED 0.33
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)NC(C)(C)C
InChIKey: KXRXWFZAMRSNDK-REWPJTCUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at cloned human mu-opioid receptor
Measurement: IC50 = 61.8 nM (pChEMBL 7.210000038146973)
Descriptors: MW 452.6, ALogP 2.93, HBA 4, HBD 4, PSA 107.69, QED 0.56
Compound (SMILES): O=C([C@@H]1C2CCC(CC2)N1C(=O)C1CC(c2ccccc2)C1)N1CCCC1
InChIKey: KMLGDAMISZWREF-ALAWOQLPSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 366.51, ALogP 3.57, HBA 2, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): COc1cc2ncn(-c3ccccc3)c2cc1C(=O)O
InChIKey: KUEFIOPBQNNRCA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.27, ALogP 2.73, HBA 4, HBD 1, PSA 64.35, QED 0.79
Compound (SMILES): Cc1cc2c(cc1O)ncn2-c1ccccc1
InChIKey: UIFBZRWGJYZWIJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 224.26, ALogP 3.04, HBA 3, HBD 1, PSA 38.05, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cccc2[N+](=O)[O-])cc1
InChIKey: FDKIFIWQKFBOTH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 457.46, ALogP 3.12, HBA 7, HBD 2, PSA 139.08, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1
InChIKey: HQWSXGRKYMNJKY-OZXSUGGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at cloned human mu-opioid receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 472.59, ALogP 3.65, HBA 4, HBD 4, PSA 107.69, QED 0.44
Compound (SMILES): c1ccc(CCN2CCC3(CCc4c3n[nH]c4-c3ccccc3)CC2)cc1
InChIKey: VOWFPVSNWUSCMB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 357.5, ALogP 4.6, HBA 2, HBD 1, PSA 31.92, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CN(C)C
InChIKey: KJJDJFMHYGBDRW-UGKGYDQZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at cloned human mu-opioid receptor
Measurement: IC50 = 83.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 381.52, ALogP 2.39, HBA 4, HBD 2, PSA 69.8, QED 0.83
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CN=C(N)N
InChIKey: FQWUCVNQAHXSHM-PXNSSMCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at cloned human mu-opioid receptor
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 395.51, ALogP 1.11, HBA 4, HBD 4, PSA 130.96, QED 0.44
Compound (SMILES): CC(=N)NC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: HPIXXBOXOMPJNI-UGKGYDQZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at cloned human mu-opioid receptor
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 394.52, ALogP 2.42, HBA 4, HBD 4, PSA 102.44, QED 0.46
Compound (SMILES): O=C(CO)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)NCc1ccccc1
InChIKey: ICULFJDHZQTNRB-HOTGVXAUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibitory activity against prolyl oligopeptidase of porcine brain homogenate
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 359.43, ALogP 0.91, HBA 4, HBD 2, PSA 89.95, QED 0.82
Compound (SMILES): O=C([C@@H]1CSCN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: FRZBZMLGMSIYIV-INIZCTEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: Q9XTA2
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from bovine brain
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 332.47, ALogP 2.53, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIKey: IZUPBVBPLAPZRR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.34, ALogP 4.66, HBA 1, HBD 1, PSA 20.23, QED 0.53
Compound (SMILES): Nc1nc(-c2ccc(Cl)cc2)cc(C2CCN(Cc3ccccc3)CC2)n1
InChIKey: UZSMYCXKQUZNLV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 378.91, ALogP 4.76, HBA 4, HBD 1, PSA 55.04, QED 0.71
Compound (SMILES): COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O
InChIKey: XJQPQKLURWNAAH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.43, ALogP 4.01, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CN=[N+]=[N-]
InChIKey: OYKHLILMMFSQQP-PXNSSMCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at cloned human mu-opioid receptor
Measurement: IC50 = 94.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 379.46, ALogP 3.14, HBA 4, HBD 2, PSA 115.32, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(C(C)=O)CC2)C(=O)NO)cc1
InChIKey: DVXDZENYHAGFRW-JOCHJYFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 576.63, ALogP 0.96, HBA 9, HBD 2, PSA 155.02, QED 0.31
Compound (SMILES): C[C@@H](c1ccc(O)cc1)[C@@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: ABAHQIMHTWGRPU-OUZCYRFOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was evaluated for the percentage of maximum inhibition at Opioid receptor delta 1
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 659.83, ALogP 1.67, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccc(I)cc1O)N2C
InChIKey: QYYWMLHRGDGTBW-TVSZOZCSSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine Transporter Affinity against rat whole brain using [3H]nisoxetine radioligand
Measurement: IC50 = 1021 nM (pChEMBL 5.989999771118164)
Descriptors: MW 445.25, ALogP 2.18, HBA 6, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1O)N2C
InChIKey: PEISRHQJLATJPJ-TVSZOZCSSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine Transporter Affinity against rat whole brain using [3H]nisoxetine radioligand
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 319.36, ALogP 1.57, HBA 6, HBD 1, PSA 76.07, QED 0.85
Compound (SMILES): CCNC1CCc2n[nH]cc2C1
InChIKey: DDFOVLJCDZCIIF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory activity against dopamine receptor D2 in calf corpus striatum using [3H]spiperone as radioligand
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 165.24, ALogP 0.88, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): c1ccc(CN2C3CCC2CC(CCOC(c2ccccc2)c2ccccc2)C3)cc1
InChIKey: UOILZIPMBMUBNA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter of rat caudate putamen tissue
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 411.59, ALogP 6.63, HBA 2, HBD 0, PSA 12.47, QED 0.41
Compound (SMILES): Fc1ccc(C(OCCC2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: QWAAKIRPIKMRGP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat brain striatal membrane by [3H]citalopram displacement.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 449.59, ALogP 6.81, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): CCCCCCCCCNS(=O)(=O)NC(CC(=O)[O-])C[N+](C)(C)C
InChIKey: BUGTYOXJGRUYIB-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63704
Assay: Inhibitory activity against rat heart mitochondrial carnitine palmitoyltransferase 1b using [14C]palmitoyl-CoA as radioligand
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 365.54, ALogP 0.38, HBA 4, HBD 2, PSA 98.33, QED 0.32
Compound (SMILES): CC1(c2cc(-c3ccc(Cl)cc3)[nH]n2)CCN(Cc2ccccc2)CC1
InChIKey: UOIRCOOXVJGCIE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 365.91, ALogP 5.28, HBA 2, HBD 1, PSA 31.92, QED 0.68
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)nc(N)nc1C1CCN(CCc2ccccc2)CC1
InChIKey: LXBQQANESCMCJU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 406.96, ALogP 5.11, HBA 4, HBD 1, PSA 55.04, QED 0.64
Compound (SMILES): CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)OCc3cccc(C)c3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: GQEMMHIPZFYRTP-VPUSJEBWSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 580.62, ALogP 1.21, HBA 12, HBD 2, PSA 158, QED 0.15
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cc(Br)ccc2Br)c1C
InChIKey: TUQYOPLCKKDDQY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 410.09, ALogP 3.62, HBA 4, HBD 1, PSA 72.2, QED 0.84
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CO
InChIKey: HICLVBHTXPRGHR-PXNSSMCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at cloned human mu-opioid receptor
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 354.45, ALogP 1.82, HBA 4, HBD 3, PSA 86.79, QED 0.78
Compound (SMILES): COC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: FGGSSIPXWYFTOV-RXVVDRJESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at cloned human mu-opioid receptor
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 368.48, ALogP 2.48, HBA 4, HBD 2, PSA 75.79, QED 0.85
Compound (SMILES): O=C([C@@H]1C2CCC(CC2)N1C(=O)[C@@H]1C[C@@H]1c1cccs1)N1CCCC1
InChIKey: BWQBQKNYEMXWRS-HKXOLIFUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 358.51, ALogP 3.24, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): C[C@H](c1ccc(O)cc1)[C@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: ABAHQIMHTWGRPU-IPEGHREBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was evaluated for the percentage of maximum inhibition at Opioid receptor delta 1
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 659.83, ALogP 1.67, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): C[C@H](c1ccc(O)cc1)[C@@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: ABAHQIMHTWGRPU-ODJGSJHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was evaluated for its inhibitory potency against Opioid receptor delta 1 of Mouse vas deferens
Measurement: IC50 = 20703 nM (pChEMBL 4.679999828338623)
Descriptors: MW 659.83, ALogP 1.67, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): C[C@@H](c1ccc(O)cc1)[C@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: ABAHQIMHTWGRPU-FNKBIRPFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was evaluated for the percentage of maximum inhibition at Opioid receptor delta 1
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 659.83, ALogP 1.67, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)C(=O)NO)c(C)c1C
InChIKey: GDYDGGBDRIVFOF-MUUNZHRXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 710.81, ALogP 3.68, HBA 10, HBD 2, PSA 164.25, QED 0.21
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CC[C@H](C(=O)NO)N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)cc(OC)c(C)c2C)CC1
InChIKey: CMNKCJOQYZYEJJ-HSZRJFAPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 648.74, ALogP 2.49, HBA 10, HBD 2, PSA 164.25, QED 0.27
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(C(C)=O)CC2)C(=O)NO)c(C)c1C
InChIKey: AIGCCIDMQBSCJA-HSZRJFAPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 618.71, ALogP 1.88, HBA 9, HBD 2, PSA 155.02, QED 0.3
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: OFMQLVRLOGHAJI-JGPYJKKXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DPDPE binding to Opioid receptor delta 1 of rat brain membranes
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 1104.33
Compound (SMILES): c1ccc(CCN2CCN(c3cc(-c4ccccc4)[nH]n3)CC2)cc1
InChIKey: ZLLPRPCSBDCTBZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 332.45, ALogP 3.44, HBA 3, HBD 1, PSA 35.16, QED 0.78
Compound (SMILES): CCCN(CCCSC)C1CCc2n[nH]cc2C1
InChIKey: KMCVLDJICNZCPD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory activity against dopamine receptor D2 in calf corpus striatum using [3H]spiperone as radioligand
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.44, ALogP 2.73, HBA 3, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): COc1ccccc1C(=O)N[C@]1(OC)C(=O)N2C(C(=O)OCc3cccc(C)c3)=C(CSc3nncn3CC(=O)O)CO[C@@H]21
InChIKey: PDFLMEOJDBZIJL-PXJZQJOASA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: The compound was evaluated for the inhibitory activity against alpha-chymotrypsin
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 623.64, ALogP 1.74, HBA 12, HBD 2, PSA 171.41, QED 0.13
Compound (SMILES): C=CCOC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: IQOYMDLVBQKZTR-REWPJTCUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at cloned human mu-opioid receptor
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 394.52, ALogP 3.03, HBA 4, HBD 2, PSA 75.79, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CC=C(C)C)CC2)cc1
InChIKey: FJXZBLKBEVSCAB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 382.48, ALogP 1.78, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1
InChIKey: MIMMUUIYLKITIG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 357.43, ALogP 1.69, HBA 6, HBD 2, PSA 101.93, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC=C(C)C)(Cc2cccnc2)C(=O)NO)cc1
InChIKey: QDJTVBZWIYKRMZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 404.49, ALogP 2.71, HBA 6, HBD 2, PSA 105.59, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(Cc2cccnc2)C(=O)NO)cc1
InChIKey: BCVFMUCILNFXOC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 350.4, ALogP 1.37, HBA 6, HBD 2, PSA 105.59, QED 0.6
Compound (SMILES): Cc1ccc(-c2nc(COc3ccc(CC(OC(C)C)C(=O)O)cc3)no2)cc1
InChIKey: JQGIWQISSXIVBM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Peroxisome proliferator activated receptor gamma receptor in CV-1 cell was determined
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 396.44, ALogP 4.04, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(F)cc3)n2)cc1)C(=O)O
InChIKey: JARCLKXJFZURIW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Peroxisome proliferator activated receptor gamma receptor in CV-1 cell was determined
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 400.41, ALogP 3.88, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCCC1
InChIKey: LAWPGSGXPGSRTD-NSHDSACASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 268.36, ALogP 2.01, HBA 3, HBD 0, PSA 49.85, QED 0.73
Compound (SMILES): Cc1cc2cc(Nc3ccnc4cc(-c5ccc(CN6CCOCC6)cc5)sc34)ccc2[nH]1
InChIKey: NWVUSUJOHOVKNG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 454.6, ALogP 6.33, HBA 5, HBD 2, PSA 53.18, QED 0.33
Compound (SMILES): Cc1cc2cc(Nc3ccnc4cc(-c5ccc(CNCCO)cc5)sc34)ccc2[nH]1
InChIKey: NBYJQDZZRITHTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 428.56, ALogP 5.58, HBA 5, HBD 4, PSA 72.97, QED 0.26
Compound (SMILES): CN(C(=O)CCS)[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NCQWMIDMMZIYGM-NSHDSACASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 267.35, ALogP 1.46, HBA 3, HBD 2, PSA 57.61, QED 0.77
Compound (SMILES): CC(=O)OC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: QEDGEMHEKUJZEF-UGKGYDQZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at cloned human mu-opioid receptor
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 396.49, ALogP 2.4, HBA 5, HBD 2, PSA 92.86, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(-c4ccccc4)cc3)CC2)cc1
InChIKey: UTDYWIPXAVCYCE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 480.59, ALogP 3.68, HBA 6, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(OCCN4CCCCC4)cc3)CC2)cc1
InChIKey: PRBMKJZQAUSBQV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 531.68, ALogP 2.87, HBA 8, HBD 2, PSA 108.41, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(Cc2ccc(OCCN(C(C)C)C(C)C)cc2)C(=O)NO)cc1
InChIKey: UNQHIMAGAUGZGX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 492.64, ALogP 3.47, HBA 7, HBD 2, PSA 105.17, QED 0.35
Compound (SMILES): Cc1cccc(-c2nc(COc3ccc(CC(OC(C)C)C(=O)O)cc3)no2)c1
InChIKey: IAFWMQLCVYEVEF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Peroxisome proliferator activated receptor gamma receptor in CV-1 cell was determined
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.44, ALogP 4.04, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): CCCCCCCCCCCCC(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: ZGEUEQMPAIUHSM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 413.58, ALogP 4.65, HBA 5, HBD 2, PSA 92.7, QED 0.25
Compound (SMILES): CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)OCc3cccc(C)c3)=C(CSc3nnc(C)s3)CO[C@@H]21
InChIKey: GBQQHJACSVBXNY-IAPPQJPRSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human Serine protease chymase
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 596.69, ALogP 2.85, HBA 11, HBD 2, PSA 140.18, QED 0.16
Compound (SMILES): Cc1cc2cc(Nc3ccnc4cc(-c5ccc(CNCCOCCO)cc5)sc34)ccc2[nH]1
InChIKey: SJSZXGFLISXGGM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 472.61, ALogP 5.6, HBA 6, HBD 4, PSA 82.2, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(C)cc3)CC2)cc1
InChIKey: CWVWYGJTCDBSIW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.52, ALogP 2.32, HBA 6, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1onc(C)c1C
InChIKey: KGCZXCVHEKKOHY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.22, ALogP 2.86, HBA 5, HBD 1, PSA 81.43, QED 0.91
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3cccc(OC)c3)CC2)cc1
InChIKey: LCQNQVIUMDNDJS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 434.51, ALogP 2.02, HBA 7, HBD 2, PSA 105.17, QED 0.51
Compound (SMILES): C#CCC(CC#C)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: AUCTYKZCPSWUEL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 321.35, ALogP 0.76, HBA 5, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): c1ccc(-n2cnc3cc4c(cc32)OCO4)cc1
InChIKey: IDYRCYDXFSHXAN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 238.25, ALogP 2.75, HBA 4, HBD 0, PSA 36.28, QED 0.65
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(Cl)cc3)n2)cc1)C(=O)O
InChIKey: GWIUJHBEHNTEIZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Peroxisome proliferator activated receptor gamma receptor in CV-1 cell was determined
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.86, ALogP 4.39, HBA 6, HBD 1, PSA 94.68, QED 0.55
Compound (SMILES): O=C(O)CCNC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: QOZKFVLJGZGBOI-CQSZACIVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of thrombin-induced human gel-filtered platelet aggregation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 339.44, ALogP 0.6, HBA 4, HBD 3, PSA 98.74, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(CC2CCCCC2)C(=O)NO)cc1
InChIKey: VEUYFZWVWBJLBT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 355.46, ALogP 2.7, HBA 5, HBD 2, PSA 92.7, QED 0.6
Compound (SMILES): CCCCC(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: UVYWXUJXEFVRIM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 301.36, ALogP 1.53, HBA 5, HBD 2, PSA 92.7, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)C(C(=O)NO)C(C)C)cc1
InChIKey: ZUJXLCINYDKZGV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 287.34, ALogP 1, HBA 5, HBD 2, PSA 92.7, QED 0.62
Compound (SMILES): C=C1C[C@@H](/C=C/C(C)=C/C(=O)O)[C@@H](c2ccc3c(c2)C(C)(C)CCC3(C)C)C1
InChIKey: QBAULHNXDNFOSH-ZUAYEZCDSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing Retinoid X receptor RXR beta
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 378.56, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): Cc1ccc(Br)cc1S(=O)(=O)Nc1onc(C)c1C
InChIKey: NGXCMGIZCCARFM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 345.22, ALogP 3.16, HBA 4, HBD 1, PSA 72.2, QED 0.93
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2onc(C)c2C)c1
InChIKey: PJUGXSRKEDNLKM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 280.35, ALogP 2.71, HBA 4, HBD 1, PSA 72.2, QED 0.94