lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@@H](C)C3)cc12
InChIKey: CBTPCFLJYTWCHA-OTWHNJEPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity at 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 3.64 nM (pChEMBL 8.4399995803833)
Descriptors: MW 450.6, ALogP 5.4, HBA 5, HBD 2, PSA 57.72, QED 0.4
Compound (SMILES): CC(/C=C/C1=C(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CCC1)=C\C(=O)O
InChIKey: GMUNIMQISYVYQW-PKAMWHFSSA-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 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 378.56, ALogP 6.87, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(/C=C/[C@H]1CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: HOAYGRVRYIUNNV-HOMFKRFTSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing retinoic acid receptor RAR gamma
Measurement: EC50 = 1291 nM (pChEMBL 5.889999866485596)
Descriptors: MW 366.55, ALogP 6.51, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): NC(=O)C1CCN(Cc2ccc(-c3cc4ncnc(Nc5ccc6[nH]ccc6c5)c4s3)cc2)CC1
InChIKey: PSRIIUUKNWOHQJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 482.61, ALogP 5.28, HBA 6, HBD 3, PSA 99.93, QED 0.31
Compound (SMILES): CSCCCNC1CCc2n[nH]cc2C1
InChIKey: QUJDNNNGGPPYGI-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.36, ALogP 1.61, HBA 3, HBD 2, PSA 40.71, QED 0.75
Compound (SMILES): CC(=O)NCCNCc1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIKey: PDLBTPKSQYCOOT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 456.58, ALogP 4.81, HBA 6, HBD 4, PSA 94.73, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc4ccccc4c3)CC2)cc1
InChIKey: GNNAXEPAOIUDTH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.55, ALogP 3.16, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: NPFGSGCFKYSLPI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 473.38, ALogP 3.32, HBA 6, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(N)=O
InChIKey: YVUUZAPYLPWFHE-HXFGRODQSA-N
Target: Xaa-Pro aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43895
Assay: Inhibition against membrane bound human aminopeptidase P
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 459.55, ALogP -1.11, HBA 6, HBD 4, PSA 159.06, QED 0.39
Compound (SMILES): CCOC(=O)N[C@H](Cc1ccc(N)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: TWVDHNIWLMEMCW-DVWBAYGPSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 534.66, ALogP 0.59, HBA 7, HBD 6, PSA 194.74, QED 0.19
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)C
InChIKey: RVRQRHMZEAEFFS-CAIZAGQASA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 534.61, ALogP -0.78, HBA 7, HBD 6, PSA 211.81, QED 0.17
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C
InChIKey: ACAKNWPQYUOPJJ-XPYUAMARSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 521.57, ALogP -0.57, HBA 7, HBD 6, PSA 206.02, QED 0.19
Compound (SMILES): C=C1C[C@H](c2ccc3c(c2)C(C)(C)CCC3(C)C)[C@@H](/C=C/C(C)=C/C(=O)O)C1
InChIKey: QBAULHNXDNFOSH-UATHDLFFSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing retinoic acid receptor RAR gamma
Measurement: EC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 378.56, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1C
InChIKey: JVCIMCNGIOFJNL-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 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 321.19, ALogP 3.4, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): c1ccc(CCNC2CCc3n[nH]cc3C2)cc1
InChIKey: OVLLSQWJAWLJFE-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.34, ALogP 2.1, HBA 2, HBD 2, PSA 40.71, QED 0.86
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: ITWYSOIYYHELQO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human ETB receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 359.25, ALogP 3.47, HBA 4, HBD 1, PSA 72.2, QED 0.91
Compound (SMILES): Fc1ccccc1C1=Cc2ccccc2C2=NCCN12
InChIKey: CRASKXTVWBAFRS-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to his-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 264.3, ALogP 3.4, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): CN(CCO)Cc1ccc(-c2cc3nccc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIKey: MVLNKEXGMMGTDC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.56, ALogP 5.61, HBA 5, HBD 3, PSA 64.18, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIKey: YMQWZRPLMNNHEU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 483.38, ALogP 2.77, HBA 6, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C=C(CCO)[C@@H](O)[C@H]1O
InChIKey: KYDNJSARQDJCMY-QNSHHTMESA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human placental AdoHcy hydrolase expressed in Escherichia coli BL21 using AdoHcy as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by DTNB coupled assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 277.28, ALogP -1.01, HBA 8, HBD 4, PSA 130.31, QED 0.53
Compound (SMILES): CCOC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: KPCWUVNJXWYQSW-DVWBAYGPSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 554.09, ALogP 1.66, HBA 6, HBD 5, PSA 168.72, QED 0.23
Compound (SMILES): CCOC(=O)N[C@H](Cc1ccc(OC(C)=O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: XMWWJROHHGSQSU-QMZRJTEUSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 577.68, ALogP 0.93, HBA 8, HBD 5, PSA 195.02, QED 0.15
Compound (SMILES): CCOC(=O)N[C@H](Cc1ccc(OCC)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: MZOMUUYLOJLHIG-IITNATTFSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 563.7, ALogP 1.4, HBA 7, HBD 5, PSA 177.95, QED 0.2
Compound (SMILES): O[C@H](COc1cccc2[nH]ccc12)CN1[C@@H]2CC[C@H]1C[C@H](c1cc3ccccc3s1)C2
InChIKey: QCXQLGPXPZCQFK-BURNTYAHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro affinity at the 5-HT reuptake site using [3H]paroxetine as radioligand in rat frontal cortex membranes
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 432.59, ALogP 5.53, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): C[C@H]1C[C@H](c2cc3ccc(Cl)cc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: KXKBDSUJUPNHRP-HQRMLTQVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro affinity at the 5-HT reuptake site using [3H]paroxetine as radioligand in rat frontal cortex membranes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 455.02, ALogP 6.04, HBA 4, HBD 2, PSA 48.49, QED 0.37
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2)c1Br
InChIKey: WAIXPTZIWAKDPT-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 317.16, ALogP 2.55, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(Cl)cc2)c1C
InChIKey: WAVGFLOYJLOYFK-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 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 286.74, ALogP 2.75, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2onc(C)c2Br)c1
InChIKey: ZLGNIAQBPHBDCX-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 331.19, ALogP 2.85, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2Br)c1C
InChIKey: FICDMFJBLNFMAR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle (Endothelin A receptor) was determined by radioligand binding assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.19, ALogP 2.85, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): CCCc1ccc(Br)cc1S(=O)(=O)Nc1onc(C)c1C
InChIKey: XWNXSAKNQIGGHJ-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 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 373.27, ALogP 3.81, HBA 4, HBD 1, PSA 72.2, QED 0.87
Compound (SMILES): CCCN(CCc1cccs1)C1CCc2n[nH]cc2C1
InChIKey: PMFQVFIYEWDCCD-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 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 289.45, ALogP 3.28, HBA 3, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(Br)cc3)n2)cc1)C(=O)O
InChIKey: MIXWSSHLXAJWQP-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 461.31, ALogP 4.5, HBA 6, HBD 1, PSA 94.68, QED 0.5
Compound (SMILES): CC(C)OC(Cc1ccc(OCCc2noc(-c3cccc(F)c3)n2)cc1)C(=O)O
InChIKey: CCIAKLNNTHBVOZ-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.43, ALogP 3.92, HBA 6, HBD 1, PSA 94.68, QED 0.54
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c1Br
InChIKey: KMCRCRNDCWERHK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human ETB receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 393.26, ALogP 4.21, HBA 4, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): CC(C)OC(Cc1ccc(OCCc2noc(-c3ccccc3)n2)cc1)C(=O)O
InChIKey: PYYRREGNQSPRRH-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 396.44, ALogP 3.78, HBA 6, HBD 1, PSA 94.68, QED 0.56
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2)c1Cl
InChIKey: JHAHKJADRVGKDQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human ETB receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 272.71, ALogP 2.44, HBA 4, HBD 1, PSA 72.2, QED 0.93
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c1C
InChIKey: SZJKGOUNLCLNNW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human ETB receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 328.39, ALogP 3.76, HBA 4, HBD 1, PSA 72.2, QED 0.79
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc(-c3ccccc3)c2)c1Br
InChIKey: MFSNNOLDVFKULH-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.26, ALogP 4.21, HBA 4, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccccc2)c1Cl
InChIKey: UMHDNWCECBYHIF-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 348.81, ALogP 4.1, HBA 4, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): c1csc(CCNC2CCc3n[nH]cc3C2)c1
InChIKey: JBGKPAYHRKFYTB-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.37, ALogP 2.16, HBA 3, HBD 2, PSA 40.71, QED 0.87
Compound (SMILES): CCCN(CCc1ccccc1)C1CCc2n[nH]cc2C1
InChIKey: ANIKEXZTCGXTKJ-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 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 283.42, ALogP 3.22, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): C[C@H]1C[C@H](c2cc3c(C(F)(F)F)cccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: IXVXZUNOBJNUJF-KSZLIROESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro affinity at the 5-HT reuptake site using [3H]paroxetine as radioligand in rat frontal cortex membranes
Measurement: Ki = 3.46 nM (pChEMBL 8.460000038146973)
Descriptors: MW 488.58, ALogP 6.41, HBA 4, HBD 2, PSA 48.49, QED 0.33
Compound (SMILES): CCc1ccc(Br)c(S(=O)(=O)Nc2onc(C)c2C)c1
InChIKey: UULNADYKRFTRFV-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 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 359.25, ALogP 3.42, HBA 4, HBD 1, PSA 72.2, QED 0.91
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc(Cl)c2)c1Br
InChIKey: KZMQHIBFSGTCHI-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 351.61, ALogP 3.2, HBA 4, HBD 1, PSA 72.2, QED 0.92
Compound (SMILES): CCCCCCCCCCCNS(=O)(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: KRDBOYJVOTWQAT-QGZVFWFLSA-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 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 393.59, ALogP 1.16, HBA 4, HBD 2, PSA 98.33, QED 0.29
Compound (SMILES): CCCCCCCCCCCNS(=O)(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: KRDBOYJVOTWQAT-KRWDZBQOSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.59, ALogP 1.16, HBA 4, HBD 2, PSA 98.33, QED 0.29
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CC[C@H](C(=O)NO)N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(OC)cc2)CC1
InChIKey: XHLWYEWXYHRDQW-JOCHJYFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 606.65, ALogP 1.57, HBA 10, HBD 2, PSA 164.25, QED 0.28
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(C3CCCCC3)n2)cc1)C(=O)O
InChIKey: QPPODAOWFXCUGL-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 388.46, ALogP 4.12, HBA 6, HBD 1, PSA 94.68, QED 0.69
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccccc2)c1Br
InChIKey: JNBSJLZGQLLABB-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 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.26, ALogP 4.21, HBA 4, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): CCc1ccc(Br)c(S(=O)(=O)Nc2onc(C)c2Br)c1
InChIKey: YAVZYMOTSKGJQK-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 424.11, ALogP 3.87, HBA 4, HBD 1, PSA 72.2, QED 0.81
Compound (SMILES): CC(CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZOUTYVWHWSUKPL-NCWAPJAISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 306.39, ALogP 1.85, HBA 3, HBD 4, PSA 82.19, QED 0.61
Compound (SMILES): CCCc1nc(C)n2[nH]c(=O)nc2c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: OLJAPHMBAMBVKL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin-2 (AT-2) receptor in rat adrenal
Measurement: Ki = 79200 nM (pChEMBL 4.099999904632568)
Descriptors: MW 426.48, ALogP 3.12, HBA 7, HBD 2, PSA 117.51, QED 0.43
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1
InChIKey: SRPXVKQVZQEPFT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 446.57, ALogP 3.18, HBA 6, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C)CC2)cc1
InChIKey: RBRSAOMOZVVQSQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 328.39, ALogP 0.44, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): Cc1cc(O)ccc1C[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: KEUIDCYDWUYLMB-TWVZQSRDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was evaluated for its inhibitory potency against opioid receptor delta of Mouse vas deferens
Measurement: IC50 = 4.52 nM (pChEMBL 8.350000381469727)
Descriptors: MW 659.83, ALogP 1.42, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: ZLOHPGJKHJCBHZ-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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 426.09, ALogP 3.32, HBA 5, HBD 1, PSA 81.43, QED 0.81
Compound (SMILES): CNc1ccc(C)cc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: KPISXONXINCUAB-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 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 360.23, ALogP 2.9, HBA 5, HBD 2, PSA 84.23, QED 0.88
Compound (SMILES): CCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: AKCYTLWYBYXPDN-ZYUZMQFOSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Glycosidases (isomaltase)in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.45
Compound (SMILES): CN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: YWBPEHFIHKFMMC-DBRKOABJSA-N
Target: Trehalase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70282
Assay: Inhibition of Glycosidases (trehalase)in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 177.2, ALogP -2.62, HBA 5, HBD 4, PSA 84.16, QED 0.37
Compound (SMILES): N#Cc1ccc(NCCNCC(=O)N2CCC[C@H]2C#N)nc1
InChIKey: VFFZWMWTUSXDCB-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against Dipeptidylpeptidase 8
Measurement: IC50 = 4573 nM (pChEMBL 5.340000152587891)
Descriptors: MW 298.35, ALogP 0.47, HBA 6, HBD 2, PSA 104.84, QED 0.74
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCNc1ccc([N+](=O)[O-])cn1
InChIKey: VEHQFHWMDLMEIN-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibitory activity against Dipeptidyl peptidase IV (DPP-IV) extracted from human plasma
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 318.34, ALogP 0.51, HBA 7, HBD 2, PSA 124.19, QED 0.43
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2c(F)c(F)cc(F)c2F)s1
InChIKey: PKIBTPDYAFKEOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 392.34, ALogP 0.54, HBA 7, HBD 2, PSA 132.11, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: UTHIXVNTGHQWPR-YTCPBCGMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 689.86, ALogP 2.53, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(c3ccno3)=CCC12
InChIKey: ODOKPGQFNOPGEE-OWFQWTQZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escherichia coli or P450c17-LNCaP cells as the enzyme source.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.46, ALogP 5.2, HBA 3, HBD 0, PSA 43.1, QED 0.71
Compound (SMILES): CCCCc1c(-c2ccc(OC)cc2)[nH]c2nccnc12
InChIKey: WVMANZPBOBRWCB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human recombinant ZAP70 using EEEEYEEEE as substrate by ESI-MS analysis
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 281.36, ALogP 3.98, HBA 3, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccccc1
InChIKey: GJQFJYAVSJYAOW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 219.28, ALogP 3.11, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2c(F)c(F)cc(F)c2F)cc1
InChIKey: LUUWMSVHLRNASS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 412.39, ALogP 1.41, HBA 4, HBD 2, PSA 106.33, QED 0.55
Compound (SMILES): Cc1cccc(Cl)c1Nc1ccccc1CC(=O)O
InChIKey: PQOGEFXKUUCLAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 for 17 mins pre-incubated before addition of [1-14C]arachidonic acid
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 275.74, ALogP 4.02, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): O=C(N[C@@H]1CS(=O)(=O)CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XBPFVZLERGRBPY-XMSQKQJNSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2 isozyme
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 599.57, ALogP 1.97, HBA 11, HBD 6, PSA 224.83, QED 0.17
Compound (SMILES): CC(C)CC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: XUEIZFLCTVGAEF-PAJIOFOTSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 357.54, ALogP 4.52, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]
InChIKey: KPHWPUGNDIVLNH-UHFFFAOYSA-M
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 296.15, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)cc(F)c3F)cc2)cc1
InChIKey: KSLIFUYWHHVFOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 503.46, ALogP 2.94, HBA 5, HBD 3, PSA 135.43, QED 0.35
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\C(=O)c1c(F)c(F)cc(F)c1F
InChIKey: QGSOGWMSZGIIKI-SXGWCWSVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 370.31, ALogP 0.43, HBA 6, HBD 1, PSA 107.41, QED 0.61
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1F)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: DDUBVTHFQJYKCN-YTCPBCGMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 707.85, ALogP 2.67, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nccs1
InChIKey: WQKHTLYMGJLKGP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.16, ALogP 4.09, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccn1
InChIKey: AYESWZOXRIYADI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 282.13, ALogP 4.03, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): CCN(CC)COc1ccc(CC(C)(C(=O)NO)S(=O)(=O)c2ccc(-c3ccco3)cc2)cc1
InChIKey: BLCLPMFYNMXITO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.59, ALogP 3.91, HBA 7, HBD 2, PSA 109.08, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(Cc2ccc(OCCN3CCOCC3)cc2)C(=O)NO)cc1
InChIKey: KDJZFDKCOPXERM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 478.57, ALogP 1.69, HBA 8, HBD 2, PSA 114.4, QED 0.39
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)C1N2C
InChIKey: PIJVFDBKTWXHHD-AWKYBWMHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)C(Cc2cccnc2)(CC(C)C)C(=O)NO)cc1
InChIKey: OQOVBCVMAHMMFY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 392.48, ALogP 2.4, HBA 6, HBD 2, PSA 105.59, QED 0.53
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C(C)(Cc2ccc(OCCN3CCCCC3)cc2)C(=O)NO)cc1
InChIKey: IOUQKHPLPLPITI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 518.68, ALogP 4.01, HBA 7, HBD 2, PSA 105.17, QED 0.23
Compound (SMILES): Cc1cccc(C)c1Nc1ccccc1CC(=O)O
InChIKey: ICJTVRXTYOYEOT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 for 17 mins pre-incubated before addition of [1-14C]arachidonic acid
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 255.32, ALogP 3.67, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nccs2)cc1
InChIKey: ORJYLMNCIRRJGS-OIFRRMEBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 714.87, ALogP 2.4, HBA 9, HBD 6, PSA 220.02, QED 0.04
Compound (SMILES): OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: WNZBBTJFOIOEMP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 377.89, ALogP 4.28, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): CC(Cc1ccc(OCCN2CCCCC2)cc1)(C(=O)NO)S(=O)(=O)c1cccs1
InChIKey: JEALYKJUQQXXBO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 452.6, ALogP 2.89, HBA 7, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): C#CCOc1ccc2ccc(=O)oc2c1
InChIKey: IEHFVZKMAOKFTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain by Stopped-Flow CO2 Hydrase assay
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 200.19, ALogP 1.8, HBA 3, HBD 0, PSA 39.44, QED 0.55
Compound (SMILES): CC(Cc1ccccc1)(C(=O)NO)S(=O)(=O)c1cccs1
InChIKey: UQRFKNRXERPSMG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 325.41, ALogP 2.03, HBA 5, HBD 2, PSA 83.47, QED 0.65
Compound (SMILES): N=C(N)c1ccc(CCNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCc5ccc(C(=N)N)cc5)CC4)CCC3)CC2)cc1
InChIKey: YYJPEOLRXKZPOR-MEKGRNQZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was evaluated for its inhibitory potency against plasmin
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 746.91, ALogP 3.06, HBA 8, HBD 6, PSA 223.5, QED 0.16
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(CCN3C(=O)CNC3=O)cc2c1CCN(C)C
InChIKey: VUTJSJLMAPBIJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity pKi for 5-hydroxytryptamine 2C receptor was measured in rat cortex homogenates.
Measurement: Ki = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 386.45, ALogP 1.54, HBA 5, HBD 2, PSA 94.74, QED 0.53
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccc2ccccc2c1
InChIKey: ZYHUWMGJJOBBCF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 269.34, ALogP 4.26, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CC(C)=CCNc1nc(N)nc2c1ncn2C(C)C
InChIKey: UERXIZBWOGYARW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of Mitogen-activated protein kinase 1 (MAPK-ERK2)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 260.35, ALogP 2.37, HBA 6, HBD 2, PSA 81.65, QED 0.82
Compound (SMILES): N=C(N)NCC1COc2ccccc2O1
InChIKey: HIUVKVDQFXDZHU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.23, ALogP 0.31, HBA 3, HBD 3, PSA 80.36, QED 0.48
Compound (SMILES): Sc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: QJMFHEHQAWFOPG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 226.3, ALogP 3.31, HBA 3, HBD 1, PSA 17.82, QED 0.63
Compound (SMILES): C=CCOc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: GVNFMUIESFTDEE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.3, ALogP 3.59, HBA 3, HBD 0, PSA 27.05, QED 0.66
Compound (SMILES): CCCCOc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: WVIHMNHJKYEWJL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.34, ALogP 4.2, HBA 3, HBD 0, PSA 27.05, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(N)=O
InChIKey: AXCUYEJNXUJBEN-ZHAMKKIJSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 673.61, ALogP -1.08, HBA 9, HBD 9, PSA 300.85, QED 0.07
Compound (SMILES): N#CC[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: HNPNRIJYHXVTGR-KMDXXIMOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 638.78, ALogP 1.2, HBA 9, HBD 6, PSA 220.02, QED 0.05
Compound (SMILES): COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1
InChIKey: NQVIIUBWMBHLOZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of full-length recombinant human PDE3A using [3H]-cGMP as substrate incubated for 10 mins by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 1.82, HBA 9, HBD 3, PSA 108.56, QED 0.47
Compound (SMILES): C[C@H](N)CN1CCc2ccc(Cl)cc21
InChIKey: XEAADXLKWPGODO-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Functional activity against human 5-hydroxytryptamine 2C receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 210.71, ALogP 2.05, HBA 2, HBD 1, PSA 29.26, QED 0.81
Compound (SMILES): CSc1ccc2c(c1)N(C[C@H](C)N)CC2
InChIKey: MBDXWHFBIOEOHU-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Functional activity against human 5-hydroxytryptamine 2C receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 222.36, ALogP 2.12, HBA 3, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: PLSQJQBMTUJOLL-CYBMUJFWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.88, ALogP 3.99, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): C[C@H](N)CN1CCc2cc(F)c(Cl)cc21
InChIKey: OKTLNQVSINRJKA-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Functional activity against human 5-hydroxytryptamine 2C receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 228.7, ALogP 2.19, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): Oc1ccc(C[C@H]2CCCN2CCCCCCN2CCC[C@@H]2Cc2ccc(O)c(O)c2)cc1O
InChIKey: VQJOREUOQIWUDM-DNQXCXABSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Compound was tested for its binding affinity against Alpha-2 adrenergic receptor
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 468.64, ALogP 4.78, HBA 6, HBD 4, PSA 87.4, QED 0.28
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](OC[C@H]4CO4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: MRMVSXBCKQGIRC-LDYNJOKQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]DPDPE binding to guinea pig brain membrane Opioid receptor delta 1 at 1.0 nM
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 399.49, ALogP 1.74, HBA 6, HBD 2, PSA 74.69, QED 0.74
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: NZUFHNXGURICPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 462.58, ALogP 0.06, HBA 9, HBD 3, PSA 164.45, QED 0.45
Compound (SMILES): CCSc1ccc2c(c1)N(C[C@H](C)N)CC2
InChIKey: ZATISPXVUJXJRK-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Functional activity against human 5-hydroxytryptamine 2C receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 236.38, ALogP 2.51, HBA 3, HBD 1, PSA 29.26, QED 0.81
Compound (SMILES): C[C@H](N)CN1CCc2ccc(Br)cc21
InChIKey: QGRQJMXAQYGAKK-QMMMGPOBSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 255.16, ALogP 2.16, HBA 2, HBD 1, PSA 29.26, QED 0.88
Compound (SMILES): COC(=O)c1cc2c(cc1OC)ncn2-c1ccccc1
InChIKey: AIARRPNZZRCXGD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 282.3, ALogP 2.82, HBA 5, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): CSc1cc2c(cc1F)CCN2C[C@H](C)N
InChIKey: IGAAICGMRRWZJW-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Functional activity against human 5-hydroxytryptamine 2C receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 240.35, ALogP 2.26, HBA 3, HBD 1, PSA 29.26, QED 0.82
Compound (SMILES): COc1cc2ncn(-c3ccccc3)c2cc1C
InChIKey: WPXHLCRXNRVXOL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.29, ALogP 3.34, HBA 3, HBD 0, PSA 27.05, QED 0.68
Compound (SMILES): COc1cc2ncn(-c3ccccc3)c2cc1CO
InChIKey: LGRRHBCWSVNDAX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 254.29, ALogP 2.53, HBA 4, HBD 1, PSA 47.28, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2cccc(C)c2C(=O)NO)cc1
InChIKey: WTWNYQALQSSSPL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against Matrix metalloprotease-13
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 426.49, ALogP 3.52, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1
InChIKey: VHXNKPBCCMUMSW-FQEVSTJZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 393.36, ALogP 1.99, HBA 8, HBD 1, PSA 124.56, QED 0.31