lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)CC
InChIKey: FDPIMTJIUBPUKL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 86.13, ALogP 1.38, HBA 1, HBD 0, PSA 17.07, QED 0.5
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C(=O)OCCC(c2ccccc2)c2ccccc2)C1
InChIKey: QZJCKWFHBYEESM-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE binding to norepinephrine transporter of rat brain synaptosomes
Measurement: Ki = 3140 nM (pChEMBL 5.5)
Descriptors: MW 448.01, ALogP 6.14, HBA 3, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): Clc1ccccc1Cl
InChIKey: RFFLAFLAYFXFSW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 147, ALogP 2.99, HBA 0, HBD 0, PSA 0, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCCCCCCNC(N)=O
InChIKey: BYVRLIUFCGUMSP-XYFQYJLHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Binding affinity for NK2 receptor binding sites in membranes prepared from hamster urinary bladder by using [125I]NKA as radioligand
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 581.76, ALogP 3.98, HBA 5, HBD 5, PSA 151.65, QED 0.19
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(O)cc3)n2)s1
InChIKey: OTMLAWRVLMYMDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.39, ALogP 3.4, HBA 7, HBD 3, PSA 82.96, QED 0.64
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(O)cc3)n2)s1
InChIKey: GDZTURHUKDAJGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 298.37, ALogP 3.67, HBA 6, HBD 2, PSA 70.93, QED 0.72
Compound (SMILES): CCc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: VSVKLTLXHHNTOE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 1125 nM (pChEMBL 5.949999809265137)
Descriptors: MW 275.74, ALogP 2.67, HBA 3, HBD 0, PSA 38.13, QED 0.8
Compound (SMILES): CCOC(=O)NCc1cccc(-c2ccc(C(=O)N[C@H](C)[C@@H](Cc3cccc(C(=N)N)c3)C(=O)OC)cc2)c1
InChIKey: HWDFQBTYYIFXJG-NIYFSFCBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 530.63, ALogP 4.03, HBA 6, HBD 4, PSA 143.6, QED 0.17
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc(CN(C)C)c2)cc1
InChIKey: ZJLGVOCDZQCUOZ-NIYFSFCBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human trypsin
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 486.62, ALogP 3.85, HBA 5, HBD 3, PSA 108.51, QED 0.23
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2CCO
InChIKey: AFGOFEFLRMONQO-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 kinase
Measurement: IC50 = 16710 nM (pChEMBL 4.78000020980835)
Descriptors: MW 346.39, ALogP 3.47, HBA 6, HBD 2, PSA 86.19, QED 0.58
Compound (SMILES): NCCn1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIKey: SEEYJJMTIMDRNQ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.41, ALogP 3.43, HBA 6, HBD 2, PSA 91.98, QED 0.58
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CNOC1
InChIKey: FZLOALBUJDUYTI-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 kinase
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 373.42, ALogP 3.55, HBA 7, HBD 2, PSA 87.22, QED 0.57
Compound (SMILES): CC(C)N(Cc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2)C(C)C
InChIKey: NHMRNEWBXOBCLY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 6266 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.89, ALogP 3.73, HBA 4, HBD 0, PSA 41.37, QED 0.83
Compound (SMILES): CCN(CC)Cc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: DXHZIQQVBBPMDE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 15409 nM (pChEMBL 4.809999942779541)
Descriptors: MW 332.84, ALogP 2.95, HBA 4, HBD 0, PSA 41.37, QED 0.86
Compound (SMILES): CCC1=C(C(C)C)/C(=C/C(C)=C\C=C/C(C)=C/C(=O)O)CCC1
InChIKey: OZUIXDDSOLQKNK-YOQJXIMRSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P18911
Assay: Inhibition of binding to retinoid A receptor RAR gamma
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 314.47, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc(C(N)=O)c2)cc1
InChIKey: BFGLBNDSHKPMMN-WAIKUNEKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested for its inhibitory activity against Plasmin
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 472.55, ALogP 2.89, HBA 5, HBD 4, PSA 148.36, QED 0.21
Compound (SMILES): NCc1ccccc1NC[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIKey: NELRAXFUVXHFQP-NSHDSACASA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: Ki = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.37, ALogP -0.24, HBA 6, HBD 5, PSA 157.62, QED 0.14
Compound (SMILES): CC(C)[C@H](OC(=O)N[C@](C)(Cc1cccc(F)c1F)C(=O)NCCCCCCCNC(N)=O)c1ccccc1
InChIKey: IWEYVTFOHKCWJN-ABYGYWHVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Inhibitory activity against cloned human Tachykinin receptor 3 in CHO cells labeled with [125I][MePhe7]-NKB
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 546.66, ALogP 5.12, HBA 4, HBD 4, PSA 122.55, QED 0.23
Compound (SMILES): CCN1CC[C@]23Cc4[nH]c5ccccc5c4C[C@H]2[C@H]1Cc1ccc(OC)c(O)c13
InChIKey: FMNRIXJRUJNSBN-HCYUJWNOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to displace [3H]U-69593 radioligand from Opioid receptor kappa 1
Measurement: Ki = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 388.51, ALogP 4.19, HBA 3, HBD 2, PSA 48.49, QED 0.69
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3
InChIKey: NVKFKYFEFLFZKJ-AGILITTLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to displace [3H]U-69593 radioligand from Opioid receptor kappa 1
Measurement: Ki > 6700 nM (pChEMBL 5.173999786376953)
Descriptors: MW 390.48, ALogP 2.91, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCOCC1
InChIKey: BCWVVERKADMJGG-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 kinase
Measurement: IC50 = 11620 nM (pChEMBL 4.929999828338623)
Descriptors: MW 386.46, ALogP 4.82, HBA 6, HBD 1, PSA 75.19, QED 0.54
Compound (SMILES): CCCCCc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: XYUNGPDLSILKBR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 2907 nM (pChEMBL 5.539999961853027)
Descriptors: MW 317.82, ALogP 3.84, HBA 3, HBD 0, PSA 38.13, QED 0.8
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccc(C(N)=O)cc2)cc1
InChIKey: YKHAVNMQBIVOJX-WAIKUNEKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human trypsin
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 472.55, ALogP 2.89, HBA 5, HBD 4, PSA 148.36, QED 0.21
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1.[Na+]
InChIKey: ZJXPIYMBAUBDDE-UHFFFAOYSA-M
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was evaluated for receptor binding against [3H]LTB4 radioligand to Leukotriene B4 receptor in human neutrophil binding assay
Measurement: IC50 = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 360.46, ALogP 3.59, HBA 6, HBD 2, PSA 100.99, QED 0.5
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-WIYYLYMNSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P11412
Assay: Inhibition of yeast G6PD
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3
InChIKey: OMHXWRGUGZGUGA-XSBVVTFOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to displace [3H]U-69593 radioligand from Opioid receptor kappa 1
Measurement: Ki = 3160 nM (pChEMBL 5.5)
Descriptors: MW 430.55, ALogP 3.69, HBA 4, HBD 3, PSA 68.72, QED 0.59
Compound (SMILES): Clc1ccc(CN/C(=N\C2CCCCC2)SCCCc2c[nH]cn2)cc1
InChIKey: DOPOFWDDERLSPU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 390.98, ALogP 5.21, HBA 3, HBD 2, PSA 53.07, QED 0.39
Compound (SMILES): CCc1cc(OC)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1.[Na+]
InChIKey: SUFAPEAJTKSDGK-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was evaluated for receptor binding against [3H]LTB4 radioligand binding to Leukotriene B4 receptor in guinea pig lung membrane binding assay
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 348.45, ALogP 3.39, HBA 6, HBD 2, PSA 93.15, QED 0.64
Compound (SMILES): CCCCCOc1cc(CC)c(OCCCCCC(C)(C)c2nn[n-]n2)cc1O.[Na+]
InChIKey: DBTJJXJARBMHKJ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against human neutrophil Receptor.
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 404.56, ALogP 4.95, HBA 6, HBD 2, PSA 93.15, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCCCCCCCO
InChIKey: AGUIGLQOXXRHOB-QVWWMRLHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: Inhibitory activity against Tachykinin receptor 3 in guinea pig cortical membranes labeled with [125 I][MePhe7]-NKB
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 553.74, ALogP 4.69, HBA 5, HBD 4, PSA 116.76, QED 0.23
Compound (SMILES): CCOc1cc(CC)c(OCCCCCC(C)(C)c2nn[n-]n2)cc1O.[Na+]
InChIKey: BKJYIYRSAQYCPV-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was evaluated for receptor binding against [3H]LTB4 radioligand to Leukotriene B4 receptor in human neutrophil binding assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 362.47, ALogP 3.78, HBA 6, HBD 2, PSA 93.15, QED 0.59
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccnc2)cc1
InChIKey: JZCHSDMDWRLIOG-OPAMFIHVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory potency against Trypsin
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 430.51, ALogP 3.18, HBA 5, HBD 3, PSA 118.16, QED 0.29
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2
InChIKey: XMOCLSLCDHWDHP-IUODEOHRSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens homogenate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.27, ALogP 1.25, HBA 7, HBD 6, PSA 130.61, QED 0.44
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C(=O)OCCCCCc2ccccc2)C1
InChIKey: WQPYOTZEECMDDI-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE binding to norepinephrine transporter of rat brain synaptosomes
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 399.96, ALogP 5.33, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: LNLPBDFBYNOLAV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of epidermal growth factor receptor phosphorylation in BaF3 mouse lymphoid cells.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.42, ALogP 3.53, HBA 5, HBD 5, PSA 101.82, QED 0.39
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccncc2)cc1
InChIKey: GRCGTSQMJBJUHW-OPAMFIHVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory potency against Trypsin
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 430.51, ALogP 3.18, HBA 5, HBD 3, PSA 118.16, QED 0.29
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc[n+]2C)cc1
InChIKey: QAILDCHYMLYEOM-VGOFRKELSA-O
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory potency against Trypsin
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 445.54, ALogP 2.61, HBA 4, HBD 3, PSA 109.15, QED 0.21
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccccn2)cc1
InChIKey: GAIPEMIZEAGHFH-IIBYNOLFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory potency against Trypsin
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 430.51, ALogP 3.18, HBA 5, HBD 3, PSA 118.16, QED 0.29
Compound (SMILES): CC(C)[C@H](OC(=O)N[C@](C)(Cc1ccccc1F)C(=O)NCCCCCCCNC(N)=O)c1ccccc1
InChIKey: ZAYADERDILOEBG-ABYGYWHVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was tested for binding affinity towards NK1 binding sites in human lymphoma IM9 cells using [125I]Bolton-Hunter as radioligand
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 528.67, ALogP 4.99, HBA 4, HBD 4, PSA 122.55, QED 0.24
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccc[n+](C)c2)cc1
InChIKey: VDWLLTYWDMMTPR-UZUQRXQVSA-O
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory potency against Trypsin
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 445.54, ALogP 2.61, HBA 4, HBD 3, PSA 109.15, QED 0.21
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc[n+]2[O-])cc1
InChIKey: ZFKAPCBYMXUEHN-IIBYNOLFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory potency against Trypsin
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 446.51, ALogP 2.42, HBA 5, HBD 3, PSA 132.21, QED 0.16
Compound (SMILES): CCS(=O)(=O)Nc1cccc(N2CCN(CCCCN3C(=O)C4CCCN4C3=O)CC2)c1
InChIKey: APHPLOYRLDEZMD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Binding affinity towards Dopamine receptor D2
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 463.6, ALogP 1.78, HBA 6, HBD 1, PSA 93.27, QED 0.44
Compound (SMILES): CC(Cl)Cl
InChIKey: SCYULBFZEHDVBN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 98.96, ALogP 1.81, HBA 0, HBD 0, PSA 0, QED 0.41
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2c[nH]cn2)cc1
InChIKey: ZUQNNGDCZDYLMV-AUUYWEPGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory potency against Trypsin
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 419.49, ALogP 2.51, HBA 5, HBD 4, PSA 133.95, QED 0.25
Compound (SMILES): CO/N=C1\CN2CC[C@H](c3ccc(Cl)cc3)C1C2
InChIKey: UXYPLFVCIANMBF-CMWRLFAESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE binding to norepinephrine transporter of rat brain synaptosomes
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 264.76, ALogP 2.76, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): Clc1ccc([C@@H]2CCN3C/C(=N\OCc4ccccc4)C2C3)cc1
InChIKey: DFQUNPJCRZACIT-DCDOZRBTSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE binding to norepinephrine transporter of rat brain synaptosomes
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 340.85, ALogP 4.33, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCNCC1
InChIKey: HDNBYWUROCXFTK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 kinase
Measurement: IC50 = 21380 nM (pChEMBL 4.670000076293945)
Descriptors: MW 385.47, ALogP 4.4, HBA 6, HBD 2, PSA 77.99, QED 0.54
Compound (SMILES): CN1CCN([C@H]2CC[C@@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: FDVSOQRNTAPCHB-ZRZAMGCNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 482.63, ALogP 5.2, HBA 7, HBD 1, PSA 72.44, QED 0.42
Compound (SMILES): CO/N=C1/CN2CC[C@H](c3ccc(Cl)cc3)C1C2
InChIKey: UXYPLFVCIANMBF-QQHLJPRWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE binding to norepinephrine transporter of rat brain synaptosomes
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 264.76, ALogP 2.76, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: FQUAMQVHJRRKLA-IQOKHDRSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to displace [3H]U-69593 radioligand from Opioid receptor kappa 1
Measurement: Ki > 6800 nM (pChEMBL 5.166999816894531)
Descriptors: MW 374.48, ALogP 3.8, HBA 3, HBD 2, PSA 48.49, QED 0.68
Compound (SMILES): C[N+](C)(C)CC#CCN1CCCC1=O
InChIKey: CANZROMYQDHYHR-UHFFFAOYSA-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 Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 195.29, ALogP 0.32, HBA 1, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: FDVSOQRNTAPCHB-YHBQERECSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 10740 nM (pChEMBL 4.96999979019165)
Descriptors: MW 482.63, ALogP 5.2, HBA 7, HBD 1, PSA 72.44, QED 0.42
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(OCC)ccc1-2
InChIKey: CIGLLASOKXAMLS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 329.36, ALogP 2.03, HBA 6, HBD 0, PSA 73.66, QED 0.8
Compound (SMILES): CCCCC(=O)c1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: NYHQSWXKALTJCU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 2739 nM (pChEMBL 5.559999942779541)
Descriptors: MW 331.8, ALogP 3.48, HBA 4, HBD 0, PSA 55.2, QED 0.81
Compound (SMILES): CC(=O)c1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: FABYOVQWDMCGIB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 22125 nM (pChEMBL 4.659999847412109)
Descriptors: MW 289.72, ALogP 2.31, HBA 4, HBD 0, PSA 55.2, QED 0.76
Compound (SMILES): CC[C@H](CO)NCCN[C@@H](CC)CO
InChIKey: AEUTYOVWOVBAKS-AOOOYVTPSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 204.31, ALogP -0.29, HBA 4, HBD 4, PSA 64.52, QED 0.39
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: HPRLAWOHFRYBFS-IBURTVSXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to displace [3H]U-69593 radioligand from Opioid receptor kappa 1
Measurement: Ki = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 388.47, ALogP 3.1, HBA 4, HBD 2, PSA 57.72, QED 0.67
Compound (SMILES): Cc1csc(-c2cc(-c3ccncc3)c3n(c2=O)CCCc2ccncc2-3)n1
InChIKey: SRAWBNFSMIHBEM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Positive allosteric modulation of GABAA alpha2 (unknown origin)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 386.48, ALogP 4.35, HBA 6, HBD 0, PSA 60.67, QED 0.51
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C(=O)OCCCc2ccccc2)C1
InChIKey: PKDKAGWKUOJCLX-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE binding to norepinephrine transporter of rat brain synaptosomes
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 371.91, ALogP 4.55, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): COC(=O)C1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: GDFVYUDIAQQDTA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE binding to norepinephrine transporter of rat brain synaptosomes
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 267.76, ALogP 2.55, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Clc1ccc([C@@H]2CCN3C/C(=N\OCCCc4ccccc4)C2C3)cc1
InChIKey: YKJNEMITUKMLRM-OYHDVCPTSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE binding to norepinephrine transporter of rat brain synaptosomes
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 368.91, ALogP 4.76, HBA 3, HBD 0, PSA 24.83, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: TWQZYQBXMVVVCY-NRFANRHFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 466.63, ALogP 3.54, HBA 6, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)/C=C/C(=O)O)cc1
InChIKey: VNJMEFZKYZHWEO-VOTSOKGWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 190.2, ALogP 1.82, HBA 2, HBD 1, PSA 54.37, QED 0.58
Compound (SMILES): CO/N=C1/CN2CC[C@@H](c3ccc(Cl)cc3)C1C2
InChIKey: UXYPLFVCIANMBF-VHJYPZOSSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE binding to norepinephrine transporter of rat brain synaptosomes
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 264.76, ALogP 2.76, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): O=C(O)CC(=O)N[C@@H](CS)Cc1ccccc1
InChIKey: REPVVNYZORKKPQ-SNVBAGLBSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory constant against thermolysin.
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 253.32, ALogP 1.12, HBA 3, HBD 3, PSA 66.4, QED 0.53
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(C)c2c1
InChIKey: LJQLTQRHIJBENP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 226.28, ALogP 3.04, HBA 3, HBD 0, PSA 27.05, QED 0.64
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIKey: HPNSFSBZBAHARI-RUDMXATFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 320.34, ALogP 2.73, HBA 5, HBD 2, PSA 93.06, QED 0.62
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-WBBXYVSWSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation of retinoic acid receptor RAR gamma
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CCC1=C(C(C)C)/C(=C/C(C)=C/C=C/C(C)=C\C(=O)O)CCC1
InChIKey: OZUIXDDSOLQKNK-KTBBHIKBSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P18911
Assay: Inhibition of binding to retinoid A receptor RAR gamma
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 314.47, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): CC(=C/C=C\C(C)=C\C(=O)O)/C=C1\CCCc2ccccc21
InChIKey: PPGNMFUMZSAZCW-BVTSRZRCSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P18911
Assay: Inhibition of binding to retinoid A receptor RAR gamma
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 294.39, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CC(=C/C(=O)O)/C=C/C=C(C)/C=C1\CCCc2ccccc21
InChIKey: PPGNMFUMZSAZCW-TXBLCUFMSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P18911
Assay: Inhibition of binding to retinoid A receptor RAR gamma
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 294.39, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): Nc1ccnc2cc(Cl)ccc12
InChIKey: NDRZSRWMMUGOBP-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of hematin polymerization
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 178.62, ALogP 2.47, HBA 2, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): CC(=C\C=C\C(C)=C\C(=O)O)/C=C1\CCCc2ccccc21
InChIKey: PPGNMFUMZSAZCW-FRCHHHHOSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P18911
Assay: Inhibition of binding to retinoid A receptor RAR gamma
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 294.39, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CCC1=C(C(C)C)/C(=C/C(C)=C/C=C/C(C)=C/C(=O)O)CCC1
InChIKey: OZUIXDDSOLQKNK-WXVUQSRRSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Transcriptional activation in CV-1 cells expressing retinoid A receptor RAR beta
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 314.47, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): C#CCNCc1cc2ccccc2n1C
InChIKey: YPOBCEDPUKMYCH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against Monoamine oxidase B
Measurement: Ki = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 198.27, ALogP 1.9, HBA 2, HBD 1, PSA 16.96, QED 0.59
Compound (SMILES): Cc1cccc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)c1
InChIKey: DNULYRGWTFLJQL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.38, HBA 4, HBD 1, PSA 59.37, QED 0.93
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: VJJPUSNTGOMMGY-MRVIYFEKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibition of P-glycoprotein, mouse L-mdr1a expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.56, ALogP 1.34, HBA 13, HBD 3, PSA 160.83, QED 0.43
Compound (SMILES): CN1Cc2c(CO)ncn2-c2ccc(Cl)cc2C1=O
InChIKey: SWMIJRCKXMRRTB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 277.71, ALogP 1.6, HBA 4, HBD 1, PSA 58.36, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCSCc2ccc(-c3ccccc3)cc2)C(=O)NO)cc1
InChIKey: IQVPRIHMNPAIMY-MHZLTWQESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 542.72, ALogP 5.21, HBA 6, HBD 2, PSA 95.94, QED 0.17
Compound (SMILES): CCN1CC[C@]23Cc4[nH]c5ccccc5c4C[C@@]2(O)[C@H]1Cc1ccc(OC)c(O)c13
InChIKey: CQFZVTKUQVHADR-NQHRYMMQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to displace [3H]U-69593 radioligand from Opioid receptor kappa 1
Measurement: Ki > 5300 nM (pChEMBL 5.276000022888184)
Descriptors: MW 404.51, ALogP 3.3, HBA 4, HBD 3, PSA 68.72, QED 0.61
Compound (SMILES): CN1Cc2c(CCl)ncn2-c2ccc(Cl)cc2C1=O
InChIKey: YRUBZMJUTFFYRW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 296.16, ALogP 2.85, HBA 3, HBD 0, PSA 38.13, QED 0.76
Compound (SMILES): CCOCc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: WCMCOWVIKHTVQS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 305.77, ALogP 2.65, HBA 4, HBD 0, PSA 47.36, QED 0.88
Compound (SMILES): COCc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: FXIDXTIMKAEBGY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 291.74, ALogP 2.26, HBA 4, HBD 0, PSA 47.36, QED 0.85
Compound (SMILES): Nc1nc(-c2ccccc2)ns1
InChIKey: OYAHSBDYBOBAAQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human wild type adenosine A2B receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 60700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 177.23, ALogP 1.79, HBA 4, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: ZCFDNOOYINVEBV-OSADXMDESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 by the displacement of [3H]U-69593 radioligand in guinea pig brain membranes
Measurement: Ki = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.55, ALogP 4.58, HBA 3, HBD 2, PSA 48.49, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)c1c(CN(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: GGXDLXDHGKHOEN-MHZLTWQESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human mu-opioid receptors in CHO (Chinese hamster ovary) cell lines
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 437.59, ALogP 6.09, HBA 3, HBD 1, PSA 45.23, QED 0.38
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12)C(C)(C)C
InChIKey: RTUNBOPBBCULLC-DEOSSOPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human mu-opioid receptors in CHO (Chinese hamster ovary) cell lines
Measurement: Ki >= 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 512.74, ALogP 6.52, HBA 4, HBD 1, PSA 48.47, QED 0.41
Compound (SMILES): CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O
InChIKey: OIRFJRBSRORBCM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 570.93, ALogP 3.74, HBA 2, HBD 2, PSA 63.32, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCCCCCCC(N)=O
InChIKey: HJAQMJATMQOAIW-SYBRLPANSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Binding affinity for NK2 receptor binding sites in membranes prepared from hamster urinary bladder by using [125I]NKA as radioligand
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 580.77, ALogP 4.57, HBA 5, HBD 4, PSA 139.62, QED 0.2
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)Nc1ccccc1
InChIKey: JWXOLXZYHPKDLX-YHBQERECSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGF-receptor 2 (kdr) kinase.
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 555.69, ALogP 4.46, HBA 9, HBD 3, PSA 126.46, QED 0.32
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](N2CCCCC2)CC1
InChIKey: KDRZYBZCBYKLPL-YHBQERECSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 kinase
Measurement: IC50 = 12160 nM (pChEMBL 4.920000076293945)
Descriptors: MW 467.62, ALogP 6.44, HBA 6, HBD 1, PSA 69.2, QED 0.37
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCOC1
InChIKey: GONCOGHZCWCVGP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 kinase
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 372.43, ALogP 4.43, HBA 6, HBD 1, PSA 75.19, QED 0.57
Compound (SMILES): Oc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: ODMDLCWSMSFWCW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as a substrate
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 227.29, ALogP 3.67, HBA 3, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)[C@H](CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: WHTRIFCXCJYQKX-SSEXGKCCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Mus musculus
UniProt: P41245
Assay: Inhibitory concentration required against matrix metalloprotease-9 (MMP-9 gelatinase B)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 633.79, ALogP 4.79, HBA 7, HBD 3, PSA 125.04, QED 0.1
Compound (SMILES): CC(C)CN([C@@H](CCSCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MVTUAPMXVXQWFM-SANMLTNESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Mus musculus
UniProt: P41245
Assay: Inhibitory concentration required against matrix metalloprotease-9 (MMP-9 gelatinase B)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 512.7, ALogP 5.2, HBA 5, HBD 2, PSA 86.71, QED 0.2
Compound (SMILES): CSCC[C@@H](C(=O)NO)N(CC(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: XXNCZTSFXIANIO-FQEVSTJZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 436.6, ALogP 3.63, HBA 5, HBD 2, PSA 86.71, QED 0.44
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)C(C)(C)Cc1ccccc1
InChIKey: KNHHEGBUUFWWFF-DIVCQZSQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGF-receptor 2 (kdr) kinase.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 596.78, ALogP 5.02, HBA 9, HBD 2, PSA 114.43, QED 0.29
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)CC(C)(C)c1ccccc1
InChIKey: CUIYKFICQYRIMQ-DIVCQZSQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGF-receptor 2 (kdr) kinase.
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 596.78, ALogP 5.12, HBA 9, HBD 2, PSA 114.43, QED 0.29
Compound (SMILES): COc1cc(Cc2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)[C@@H]1C[C@H]1c1ccccc1
InChIKey: XHHBBSIBRLADLF-YIPNQBBMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGF-receptor 2 (kdr) kinase.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.76, ALogP 4.48, HBA 9, HBD 2, PSA 114.43, QED 0.31
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1
InChIKey: WZBNEZWCNKUOSM-VOTSOKGWSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 375.21, ALogP 4.82, HBA 2, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CC[C@@H](C(=O)NO)N(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FCYBWLNLMVDLRH-AWEZNQCLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 344.43, ALogP 1.63, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCNCC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIKey: SUCQKPUTZDUCKO-NRFANRHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human mu-opioid receptors in CHO (Chinese hamster ovary) cell lines
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 456.63, ALogP 5.01, HBA 4, HBD 2, PSA 57.26, QED 0.55
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(C(=O)c5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: DDJRBTANSYPPCR-RQNOJGIXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGF-receptor 2 (kdr) kinase.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.63, ALogP 4.04, HBA 8, HBD 1, PSA 93.17, QED 0.42
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NCc1ccccc1
InChIKey: FXQFQTDJCPCULX-RQNOJGIXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 526.69, ALogP 4.43, HBA 9, HBD 2, PSA 97.36, QED 0.37
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3CCC[C@H](C[C@@H]4CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
InChIKey: RSTWARDIGORXQU-VKPYBGPASA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Displacement of [3H]-PDBu from protein kinase C gamma C1a domain
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 738.91, ALogP 4.71, HBA 13, HBD 3, PSA 176.51, QED 0.1
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NS(=O)(=O)c1ccccc1
InChIKey: JGALCNDBIKCRNM-HZCBDIJESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGF-receptor 2 (kdr) kinase.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 576.73, ALogP 3.62, HBA 10, HBD 2, PSA 131.5, QED 0.34
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OCc1ccccc1
InChIKey: LGMDJFPPNVPECO-RQNOJGIXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human src kinase.
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 570.7, ALogP 4.56, HBA 10, HBD 2, PSA 123.66, QED 0.33
Compound (SMILES): CC1=NCCc2c1[nH]c1ccccc21
InChIKey: CWOYLIJQLSNRRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards 5-hydroxytryptamine 1D receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 184.24, ALogP 2.53, HBA 1, HBD 1, PSA 28.15, QED 0.65
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1
InChIKey: RCGLZCPMWOMFGZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 410.49, ALogP 3.98, HBA 7, HBD 1, PSA 98.06, QED 0.45
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(-c2ccncc2-c2nn[nH]n2)cc1
InChIKey: CDOWRMOHWAEIPQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 410.49, ALogP 3.98, HBA 7, HBD 1, PSA 98.06, QED 0.45
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(-c2cccnc2-c2nn[nH]n2)cc1
InChIKey: HCTWUCUPSFYQBD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 410.49, ALogP 3.98, HBA 7, HBD 1, PSA 98.06, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCSCc2ccc(OCc3ccccc3)cc2)C(=O)NO)cc1
InChIKey: CQIQKDQFHVTTKM-NDEPHWFRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 572.75, ALogP 5.12, HBA 7, HBD 2, PSA 105.17, QED 0.15
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CYUMNDVYHILLEX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 409.5, ALogP 4.59, HBA 6, HBD 1, PSA 85.17, QED 0.44
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: RLVCBYBGVBOVFV-HZCBDIJESA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 483.62, ALogP 4.6, HBA 8, HBD 1, PSA 85.33, QED 0.44
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)C[C@@H](O)C[C@@H]3CCC[C@H](C[C@@H]4CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
InChIKey: RSTWARDIGORXQU-JAGFQYIRSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Displacement of [3H]-PDBu from protein kinase C gamma C1a domain
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 738.91, ALogP 4.71, HBA 13, HBD 3, PSA 176.51, QED 0.1
Compound (SMILES): CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C
InChIKey: FEFAIBOZOKSLJR-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate preincubated for 30 mins by fluorescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 282.38, ALogP 4.11, HBA 2, HBD 0, PSA 34.14, QED 0.73
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)CCO[C@H](C(C)(C)C)C[C@@H]3CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O3
InChIKey: BJNQKVADRDIKFO-GTFOYZODSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Displacement of [3H]-PDBu from protein kinase C gamma C1a domain
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 754.95, ALogP 5.21, HBA 13, HBD 3, PSA 176.51, QED 0.09
Compound (SMILES): O=c1[nH]c2ccccc2c2ccccc12
InChIKey: RZFVLEJOHSLEFR-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 195.22, ALogP 2.68, HBA 1, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): CCOc1ccccc1C(=O)N[C@]1(OC)C(=O)N2C(C(=O)OCc3ccc(C(=O)O)cc3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: VUEVZBHUKRORBJ-IAPPQJPRSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory concentration was measured against cathepsin G
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 624.63, ALogP 1.37, HBA 13, HBD 2, PSA 184.3, QED 0.13
Compound (SMILES): Cc1ccc(N2C(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIKey: AZZFGWWOGRBVOV-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Compound was evaluated for its inhibitory activity against human cathepsin G
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 266.3, ALogP 3.87, HBA 2, HBD 0, PSA 40.62, QED 0.83