lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(Cc2ccncc2)c2ccc(Cl)cc2)cc1OC1CCCC1
InChIKey: PUMZWWFKADZJCP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration of compound against LPS- induced TNF-alpha production in whole human blood assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 407.94, ALogP 6.44, HBA 3, HBD 0, PSA 31.35, QED 0.45
Compound (SMILES): c1ccc(CN2CC3CCC(C3)C2)cc1
InChIKey: ROHVSZODCOVOOC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to DAT in rat striatal synaptosomes.
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 201.31, ALogP 2.92, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): BrC1C2CCC1CN(Cc1ccccc1)C2
InChIKey: WHJXVARCBWIYMM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to DAT in rat striatal synaptosomes.
Measurement: IC50 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 280.21, ALogP 3.29, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCCCCCn1nc(C(=O)NN2CCCCC2)c(C)c1-c1ccccc1
InChIKey: FKNHLICVVQFGRJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 203.2 nM (pChEMBL 6.690000057220459)
Descriptors: MW 382.55, ALogP 4.96, HBA 4, HBD 1, PSA 50.16, QED 0.62
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(NCc1cncn1Cc1ccc(C#N)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LVJWJCSHBVDKJR-LLHYOLDNSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesylation of H-Ras in DLD-1 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 621.83, ALogP 6.88, HBA 6, HBD 3, PSA 120.04, QED 0.13
Compound (SMILES): COc1cc(F)c(C(Cc2ccncc2)c2ccc(Cl)cc2)cc1OC1CCCC1
InChIKey: SYIRBUOZSOCAML-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration of compound against LPS- induced TNF-alpha production in whole human blood assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 425.93, ALogP 6.58, HBA 3, HBD 0, PSA 31.35, QED 0.43
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NCC(=O)O)n1
InChIKey: HZRXDSHZNGDBHY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.38, ALogP 1.95, HBA 6, HBD 3, PSA 125.82, QED 0.6
Compound (SMILES): COc1ccc(C(Cc2ccncc2)c2ccc(Cl)cc2)c(F)c1OC1CCCC1
InChIKey: IZHRHJLGDDERDG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration of compound against LPS- induced TNF-alpha production in whole human blood assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 425.93, ALogP 6.58, HBA 3, HBD 0, PSA 31.35, QED 0.43
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: HVXBOLULGPECHP-AATRIKPKSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.35, ALogP 3.6, HBA 5, HBD 1, PSA 57.15, QED 0.83
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(CCC(=O)O)cc3)CC2)ccc1O
InChIKey: OUYNWHQLXWQJIX-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 2 adrenergic receptors
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 477.58, ALogP 2.07, HBA 7, HBD 5, PSA 139.2, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(COCC(=O)O)cc3)CC2)ccc1O
InChIKey: SDGBOACSFGQGSM-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 2 adrenergic receptors
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 493.58, ALogP 1.66, HBA 8, HBD 5, PSA 148.43, QED 0.29
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3CCC(=O)[C@](C)(C[C@@H](CC(=O)O)C(=O)O)C3CC[C@]12C
InChIKey: DSMMOUACIAORLU-QNVPDBANSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 462.67, ALogP 6.44, HBA 3, HBD 2, PSA 91.67, QED 0.39
Compound (SMILES): FC(F)Oc1ccc(C(Cc2ccncc2)c2ccc(Cl)cc2)cc1OC(F)F
InChIKey: SXGLZTUYFZBGOK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration of compound against LPS- induced TNF-alpha production in whole human blood assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 425.81, ALogP 6.31, HBA 3, HBD 0, PSA 31.35, QED 0.4
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(C(=O)O)cc3)CC2)ccc1O
InChIKey: PTFVLKKBZGVHRY-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 2 adrenergic receptors
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.53, ALogP 1.75, HBA 7, HBD 5, PSA 139.2, QED 0.38
Compound (SMILES): Cc1ccccc1C(=O)NS(=O)(=O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIKey: ZRWBSLBYMVRMGN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration of compound against LPS- induced TNF-alpha production in whole human blood assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 604.58, ALogP 5.32, HBA 6, HBD 1, PSA 108.64, QED 0.14
Compound (SMILES): [O-][n+]1ccc(CC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIKey: VIOWRSXFEPSZFI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration of compound against LPS- induced TNF-alpha production in whole human blood assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 573.38, ALogP 6.21, HBA 4, HBD 1, PSA 65.63, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(C)c(=O)n1CC2
InChIKey: MCMSJVMUSBZUCN-YYDJUVGSSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.5, ALogP 3.58, HBA 6, HBD 0, PSA 57.75, QED 0.67
Compound (SMILES): c1ccc([C@H]2CN3CC[C@H]3c3ccccc32)cc1
InChIKey: ZPPKVPYQLWTSIK-SJORKVTESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 235.33, ALogP 3.58, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Fc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: HZNLAMZISGJFRY-ZWKOTPCHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 267.35, ALogP 4.11, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Fc1cccc(Cl)c1[C@@H]1CN2CCC[C@@H]2c2ccccc21
InChIKey: GXXBNCMTWPEHHF-RHSMWYFYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 301.79, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)O)cc3)CC2)ccc1O
InChIKey: WJZRAVQJGGLRCV-XCZPVHLTSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 2 adrenergic receptors
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 596.71, ALogP 2.48, HBA 8, HBD 6, PSA 168.3, QED 0.17
Compound (SMILES): O=C(/C=C(\O)c1c[nH]c2ccc(Cl)cc12)c1nn[nH]n1
InChIKey: FIBQKRNTWLEWHF-WMZJFQQLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Kd value against HIV-1 integrase; Range 4-15 uM
Measurement: Kd < 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 289.68, ALogP 2.12, HBA 5, HBD 3, PSA 107.55, QED 0.39
Compound (SMILES): Clc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)c(Cl)c1
InChIKey: INONMKPUSJMMRO-SJLPKXTDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 318.25, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): O=C(O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIKey: DHYURGXXTBBTRE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration of compound against LPS- induced TNF-alpha production in whole human blood assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 451.37, ALogP 4.6, HBA 4, HBD 1, PSA 82.7, QED 0.29
Compound (SMILES): [O-][n+]1ccc(CC(c2ccc(C3(O)CC3)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIKey: GFOVPHSIJYDMMW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration of compound against LPS- induced TNF-alpha production in whole human blood assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 463.43, ALogP 4.88, HBA 4, HBD 1, PSA 65.63, QED 0.28
Compound (SMILES): C#Cc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: YPFCCQUUZJDQAM-VQTJNVASSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 273.38, ALogP 3.95, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2ccc(Cc3ccccc3)nc21
InChIKey: WHHHJDGNBVQNAU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.34, ALogP 2.71, HBA 4, HBD 1, PSA 72.19, QED 0.8
Compound (SMILES): [O-][n+]1ccc(CC(c2ccc(C3(O)CCC3)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIKey: BQBXUBKPGWCNFW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration of compound against LPS- induced TNF-alpha production in whole human blood assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 477.45, ALogP 5.27, HBA 4, HBD 1, PSA 65.63, QED 0.26
Compound (SMILES): CC(C)(O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIKey: HNQWLGYYWOXQJT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration of compound against LPS- induced TNF-alpha production in whole human blood assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 465.44, ALogP 5.12, HBA 4, HBD 1, PSA 65.63, QED 0.27
Compound (SMILES): CCCCc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: CMIXRTLDLVNZTF-FCHUYYIVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 305.46, ALogP 5.31, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21
InChIKey: GWRZRVKIDUENPU-RBUKOAKNSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 263.38, ALogP 4.28, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1ccc2c(c1)CN(C)CC2c1ccc(Cl)c(Cl)c1
InChIKey: ZJDCGVDEEHWEIG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 322.24, ALogP 4.58, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-YVEFUNNKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine reuptake at DAT in rat hypothalamus by scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Oc1cc(CSc2ccccc2)nc(S)n1
InChIKey: VNTBGGWDZYETPH-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 12540 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.35, ALogP 2.76, HBA 5, HBD 2, PSA 46.01, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1)C(=O)O
InChIKey: UCLMKQWLGHPTKX-ZCYQVOJMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 2 adrenergic receptors
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 562.69, ALogP 2.28, HBA 8, HBD 6, PSA 168.3, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1)C(=O)O
InChIKey: REDWDSXTDOSSPR-ZEQRLZLVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 2 adrenergic receptors
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.66, ALogP 1.89, HBA 8, HBD 6, PSA 168.3, QED 0.23
Compound (SMILES): CCCCN(c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1)S(=O)(=O)CC(=O)O
InChIKey: QEABVDDCGKDZQS-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 2 adrenergic receptors
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 598.74, ALogP 2.08, HBA 9, HBD 5, PSA 176.58, QED 0.2
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCN)C(=O)O)cc1
InChIKey: XZMFYMLGNMSYOG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against dihydrofolate reductase enzyme (DHFR) enzyme isolated from CCRF-CEM human leukemia cells.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 439.48, ALogP 0.14, HBA 10, HBD 5, PSA 199.26, QED 0.3
Compound (SMILES): CCN1Cc2ccccc2C(c2ccccc2)C1
InChIKey: QKUVNSGJPHVOHY-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 237.35, ALogP 3.65, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): C[C@@]12CCCN1C[C@H](c1ccc(Cl)cc1)c1ccccc12
InChIKey: DCDIBERNFNYTBB-MJGOQNOKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 297.83, ALogP 4.8, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): O=C1NC(=O)C2(CCOc3ccc(Cl)cc32)O1
InChIKey: MKEKVTYZTKVMKC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibitory concentration was determined against partially purified calf lens aldose reductase using glyceraldehyde as a substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 253.64, ALogP 1.58, HBA 4, HBD 1, PSA 64.63, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(C(=O)N4CCC[C@H]4C(=O)O)cc3)CC2)ccc1O
InChIKey: PSTMRGCDBFOIHC-UPVQGACJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 2 adrenergic receptors
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 546.65, ALogP 1.74, HBA 8, HBD 5, PSA 159.51, QED 0.3
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)N1CCC(Cc2ccccc2)C1
InChIKey: TYSLMXDXDTVHKA-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Binding affinity towards Tachykinin receptor 2 using [125I]iodohistidyl-NKA (0.1 nM)) as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 3.8, HBA 1, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): C[C@@]12CCCN1C[C@@H](c1ccc(Cl)cc1)c1ccccc12
InChIKey: DCDIBERNFNYTBB-HKUYNNGSSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki ~ 100 nM (pChEMBL 7)
Descriptors: MW 297.83, ALogP 4.8, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): O[C@]1(c2ccccc2)CN2CCC[C@H]2c2ccccc21
InChIKey: OTXWJRQMWUWVPF-ROUUACIJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 265.36, ALogP 3.07, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
InChIKey: YJQPYGGHQPGBLI-KGSXXDOSSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay
Measurement: IC50 = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 612.63, ALogP 3.63, HBA 11, HBD 5, PSA 200.01, QED 0.18
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1
InChIKey: HZUCRWWOEVMAPC-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 506.65, ALogP 5.07, HBA 3, HBD 2, PSA 64.01, QED 0.35
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: COKFUIACASRZOA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity against Cannabinoid receptor 2 in mouse spleen
Measurement: Ki = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 501.21, ALogP 7.17, HBA 3, HBD 1, PSA 46.92, QED 0.32
Compound (SMILES): O=C1N(CC2CC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1
InChIKey: YMTOUOZOBVYCFQ-XPGKHFPBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 434.58, ALogP 3.49, HBA 3, HBD 2, PSA 64.01, QED 0.67
Compound (SMILES): NCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIKey: DMZXWJBUCKJAOR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of dihydrofolate reductase(DHFR) enzyme from human leukemic lymphoblasts.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 424.47, ALogP 0.72, HBA 9, HBD 6, PSA 195.16, QED 0.28
Compound (SMILES): FC(F)(F)c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: GFAORPLVFWRVNE-ZWKOTPCHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 317.35, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): O=C1NC(=O)C2(CCCc3ccccc32)O1
InChIKey: SOKLCOPCKATUMT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibitory concentration was determined against partially purified calf lens aldose reductase using glyceraldehyde as a substrate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 217.22, ALogP 1.48, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1Br)C(C)(C)CCC2(C)C
InChIKey: UPWZKKIZKAEBKM-NTCAYCPXSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation for RAR beta receptor
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 427.38, ALogP 7.06, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=C1NC(=O)C2(CCOc3c(Cl)cc(Cl)cc32)O1
InChIKey: OHZSODYFELDHMB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibitory concentration was determined against partially purified calf lens aldose reductase using glyceraldehyde as a substrate; 10e-7/10e-8
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 288.09, ALogP 2.24, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): NC(=O)c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: PNBYGRIYUJBWBP-ZWKOTPCHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 90.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 292.38, ALogP 3.07, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc2c(c1)NC(=O)CO2
InChIKey: BPEZYWMYDHPXAR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against zymogen coagulation factor (fXa)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.43, ALogP 1.3, HBA 5, HBD 6, PSA 158.43, QED 0.31
Compound (SMILES): CC(O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIKey: TVDZDDMXQYLRJJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration of compound against LPS- induced TNF-alpha production in whole human blood assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 451.42, ALogP 4.95, HBA 4, HBD 1, PSA 65.63, QED 0.28
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIKey: JDFAIQMMRYUITC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 429.35, ALogP 5.29, HBA 4, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: YZXGODHVAJPXSG-VABKMULXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards delta receptor in rat brain using [3H]DSLET
Measurement: Ki = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 554.65, ALogP -0.76, HBA 7, HBD 7, PSA 205.74, QED 0.15
Compound (SMILES): N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
InChIKey: GHXZTYHSJHQHIJ-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1epsilon expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.46, ALogP 4.18, HBA 4, HBD 10, PSA 167.58, QED 0.14
Compound (SMILES): CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIKey: NGGMYCMLYOUNGM-CSDLUJIJSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.55, ALogP 3.92, HBA 6, HBD 1, PSA 97.89, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)OCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: PACHBCOJQZDQHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 718.76, ALogP -1.43, HBA 14, HBD 4, PSA 272.46, QED 0.08
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)OCCOc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)cc2s1
InChIKey: VMXKZXYUKBFHEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 892.97, ALogP -0.45, HBA 20, HBD 4, PSA 316.7, QED 0.04
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)CC(=O)O)CC(=O)O)cc1Cl
InChIKey: JWOPUHDTBVCEEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 928.79, ALogP -3.68, HBA 16, HBD 9, PSA 420.46, QED 0.05
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2I)CC(=O)O)CC(=O)O)c(I)c1
InChIKey: SGIZOAVXYNPFQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 953.53, ALogP -1.07, HBA 12, HBD 7, PSA 300.14, QED 0.08
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1Cl
InChIKey: AXIMANCGDYFPRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 661.07, ALogP -3.18, HBA 12, HBD 7, PSA 308.34, QED 0.08
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)c(Cl)c1Cl
InChIKey: GMFZVVNOWSRWGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 695.51, ALogP -2.53, HBA 12, HBD 7, PSA 308.34, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)c(I)c1
InChIKey: LYRVWUJVQWBERF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 673.44, ALogP -1.88, HBA 10, HBD 6, PSA 248.18, QED 0.09
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1cccc2[nH]c(O)nc12
InChIKey: UMQUQWCJKFOUGV-VIFPVBQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibition of I-iodocyanopindolol binding to human beta 2 adrenergic receptors
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 279.34, ALogP 1.4, HBA 5, HBD 4, PSA 90.4, QED 0.66
Compound (SMILES): Clc1ccc(C2C3CCC2CN(Cc2ccccc2)C3)cc1
InChIKey: OIXPCGHWOPKIGQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to DAT in rat striatal synaptosomes.
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 311.86, ALogP 4.97, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): OC1(c2ccc(Cl)cc2)C2CCC1CN(Cc1ccccc1)C2
InChIKey: WTEIJIHIMKEQPY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to DAT in rat striatal synaptosomes.
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 327.86, ALogP 4.07, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CN1CC2CCC(C1)C2c1ccccc1
InChIKey: PCIZKUQSMBPAAB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to DAT in rat striatal synaptosomes.
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 201.31, ALogP 2.74, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(NC(=O)CC(=O)O)cc3)CC2)ccc1O
InChIKey: BFMYNBIXRFYVEZ-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 2 adrenergic receptors
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 506.58, ALogP 1.47, HBA 8, HBD 6, PSA 168.3, QED 0.21
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Oc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)cc2s1
InChIKey: DWSHVVSVJWDKEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 804.86, ALogP -0.48, HBA 18, HBD 4, PSA 298.24, QED 0.05
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)cc2s1
InChIKey: GAZIJXXDYOWMAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 802.89, ALogP -0.42, HBA 16, HBD 6, PSA 303.84, QED 0.06
Compound (SMILES): COc1ccc(-c2coc3c2-n2cccc2C3=O)cc1OC
InChIKey: DRQCSIJGFSGXQY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.29, ALogP 3.3, HBA 5, HBD 0, PSA 53.6, QED 0.58
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)NCc1ccccc1)N(Cc1cncn1Cc1ccc(C#N)cc1)S(=O)(=O)c1ccccc1
InChIKey: SZAVJLYWVQGCOY-LPFYZGPHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesylation of H-Ras in DLD-1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 703.95, ALogP 8.49, HBA 6, HBD 1, PSA 108.09, QED 0.1
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(NCc1cncn1Cc1ccc(C#N)cc1)C(=O)NCc1ccccc1
InChIKey: QTTAKKFGDIMRIK-XVGJRRPCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesylation of H-Ras in DLD-1 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 563.79, ALogP 7.39, HBA 5, HBD 2, PSA 82.74, QED 0.18
Compound (SMILES): CCCCN(CC(=O)O)C(=O)c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
InChIKey: CEJFDSQRZVQERZ-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 2 adrenergic receptors
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 562.69, ALogP 2.38, HBA 8, HBD 5, PSA 159.51, QED 0.23
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)NCc1ccccc1)N(Cc1cncn1C)S(=O)(=O)c1ccccc1
InChIKey: IZMHOHCXLPWBGG-ZUNRKNGZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesylation of H-Ras in DLD-1 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 602.85, ALogP 7.11, HBA 5, HBD 1, PSA 84.3, QED 0.18
Compound (SMILES): C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc2c(c1)OCCO2
InChIKey: KRBWJELIPUIYSF-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against zymogen coagulation factor (fXa)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.44, ALogP 1.74, HBA 5, HBD 5, PSA 138.56, QED 0.37
Compound (SMILES): COc1cccc([C@H](C)NC(=O)CNC(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: GLFJKCDLOVHCTQ-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against zymogen coagulation factor (fXa)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 1.98, HBA 4, HBD 5, PSA 129.33, QED 0.38
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O
InChIKey: VOXZDWNPVJITMN-SFFUCWETSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen receptor beta.
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(C(=O)NCC(=O)O)cc3)CC2)ccc1O
InChIKey: LSFBOYIJGPJWMG-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 2 adrenergic receptors
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 506.58, ALogP 0.87, HBA 8, HBD 6, PSA 168.3, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(C(N)=O)cc3)CC2)ccc1O
InChIKey: SKQVEPBWSASIEZ-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 2 adrenergic receptors
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 448.55, ALogP 1.15, HBA 7, HBD 5, PSA 144.99, QED 0.38
Compound (SMILES): CS[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)OP(=O)(O)CCCCc2ccccc2)C1
InChIKey: CFYJLONIQYEPQR-AABGKKOBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 486.57, ALogP 3.13, HBA 6, HBD 3, PSA 130.16, QED 0.27
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O
InChIKey: OBISBDQBCPFOOQ-SDHOMARFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 548.64, ALogP 4.56, HBA 6, HBD 3, PSA 130.16, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-]
InChIKey: YMKDRGPMQRFJGP-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BGY9
Assay: Inhibition of [3H]choline uptake at choline transporter 1 in mouse brain synaptosome
Measurement: Ki = 32062.69 nM (pChEMBL 4.489999771118164)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Cl)c1)Oc1ccc(F)cc1-3
InChIKey: OHLMRBMVXRKABN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for half-maximal activation of human progesterone receptor expressed in CV-1 cells
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 405.9, ALogP 7.24, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: AOHBSZZHKFIDMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 461.45, ALogP -2.37, HBA 9, HBD 6, PSA 219.67, QED 0.16
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)s1
InChIKey: ONKCOSCHJAFALI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 626.63, ALogP -4.13, HBA 14, HBD 7, PSA 303.06, QED 0.06
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
InChIKey: BUPGPOBWZWXNCY-KNTRCKAVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 569.58, ALogP -4.2, HBA 13, HBD 5, PSA 266.33, QED 0.12
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)s1
InChIKey: ZZJKKUWYWYKHBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 555.55, ALogP -3.63, HBA 13, HBD 6, PSA 273.96, QED 0.1
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c2Cl)CC(=O)O)CC(=O)O)c(Cl)c1Cl
InChIKey: OOLIXLGXVWZENE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 997.68, ALogP -2.37, HBA 16, HBD 9, PSA 420.46, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIKey: ZTPWMQJROAZXLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 446.44, ALogP -1.87, HBA 8, HBD 5, PSA 207.64, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)CNCCNCC(=O)O)cc1
InChIKey: BKRRUHIWMGGQTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 359.4, ALogP -1.32, HBA 7, HBD 4, PSA 147.82, QED 0.28
Compound (SMILES): CCCN1CCC(COc2nc3ccccc3c3c2CCCN3)CC1
InChIKey: UTMXFLLOSBJGIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 339.48, ALogP 4.09, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CNCC(=O)O)cc1
InChIKey: LDBNURSRUZWGJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 315.35, ALogP -1.33, HBA 5, HBD 4, PSA 138.59, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)CN(CC(=O)O)CC(=O)O)cc1
InChIKey: MBHBEOHPWCUFJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 360.35, ALogP -1.75, HBA 7, HBD 5, PSA 179.13, QED 0.32
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CNCCNCC(=O)O)cc2s1
InChIKey: ICVMJXJRTYOTJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.48, ALogP -0.87, HBA 10, HBD 4, PSA 169.94, QED 0.24
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: QVVDVENEPNODSI-TZNXUKFXSA-N
Target: CaM kinase I alpha (SINGLE PROTEIN), Zea mays
UniProt: O04417
Assay: Inhibition of Calcium-dependent protein kinase 1 (CDPK-1) from maize seedlings
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 955.15, ALogP -8.86, HBA 13, HBD 19, PSA 595.22, QED 0.02
Compound (SMILES): CCCCCn1nc(C(=O)NN2CCCCC2)c(C)c1-c1ccc(Br)cc1
InChIKey: FORZBZGLKHGUCF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 433.39, ALogP 4.94, HBA 4, HBD 1, PSA 50.16, QED 0.63
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CNCCNCC(=O)O)cc2s1
InChIKey: AJQVMTUVJCXJHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 388.43, ALogP -0.89, HBA 9, HBD 4, PSA 160.71, QED 0.24
Compound (SMILES): CC(C)(C(=O)O)c1cccc(-c2ccc(C(Cc3cc[n+]([O-])cc3)c3ccc(OC(F)F)c(OC(F)F)c3)cc2)c1
InChIKey: OYWPKJMMVVHGCE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration of compound against LPS- induced TNF-alpha production in whole human blood assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 569.55, ALogP 6.93, HBA 4, HBD 1, PSA 82.7, QED 0.12
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CNCCNCC(=O)O)c1
InChIKey: GBEZGLZYWJFSKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 330.37, ALogP -1.46, HBA 6, HBD 5, PSA 150.62, QED 0.35
Compound (SMILES): CS[C@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)OP(=O)(O)CCCCc2ccccc2)C1
InChIKey: CFYJLONIQYEPQR-UFYCRDLUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 486.57, ALogP 3.13, HBA 6, HBD 3, PSA 130.16, QED 0.27
Compound (SMILES): N=C(N)c1ccc(/N=N/Nc2ccc(C(=N)N)cc2)cc1
InChIKey: XNYZHCFCZNMTFY-UHFFFAOYSA-N
Target: Diamine acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21673
Assay: Inhibition of human SSAT using spermidine as substrate
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 281.32, ALogP 2.37, HBA 4, HBD 5, PSA 136.49, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)CNCCNCC(=O)O)cc1
InChIKey: KLRSNJSQARLXEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 345.38, ALogP -1.36, HBA 7, HBD 4, PSA 147.82, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CC(=O)O)CC(=O)O)cc1
InChIKey: QFCGVYWFSUYMGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 359.36, ALogP -1.58, HBA 6, HBD 4, PSA 167.1, QED 0.41
Compound (SMILES): COC(=O)C1=CC(CO)=COc2oc3cccc(O)c3c(=O)c21
InChIKey: LJNGMSGIOXTZLN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 316.27, ALogP 1.32, HBA 7, HBD 2, PSA 106.2, QED 0.8
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N(CC(=O)O)c1ccc2c(c1)OCO2
InChIKey: JIRRQHFGEPCVJU-QFIPXVFZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 0.1148 nM (pChEMBL 9.9399995803833)
Descriptors: MW 520.52, ALogP 3.56, HBA 7, HBD 3, PSA 148.62, QED 0.24
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)NCCC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)s1
InChIKey: UNUQONUFWDAEON-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 846.91, ALogP -4.92, HBA 20, HBD 8, PSA 387.82, QED 0.03
Compound (SMILES): CC(C)(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccccc1
InChIKey: NJWXFBCPKMPBSC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against zymogen coagulation factor (fXa)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.43, ALogP 2.14, HBA 3, HBD 5, PSA 120.1, QED 0.4
Compound (SMILES): C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccccc1
InChIKey: RPMBDSNISUTHJR-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against zymogen coagulation factor (fXa)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 1.97, HBA 3, HBD 5, PSA 120.1, QED 0.41
Compound (SMILES): C[C@H]1CC(C)(C)Nc2ccc3c(c21)[C@H](c1ccc(Cl)cc1)Oc1ccccc1-3
InChIKey: PZQCNOKCBJYQHG-OWJWWREXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Compound was evaluated for its binding affinity against baculovirus expressed Progesterone receptor
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 389.93, ALogP 7.19, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)CNCCNCC(=O)O)cc2s1
InChIKey: XWLKZMDKSFVNTQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 387.44, ALogP -0.85, HBA 8, HBD 5, PSA 163.51, QED 0.35
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CNCCNCC(=O)O)s1
InChIKey: REIGVLGTWNLCMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 409.45, ALogP -3.11, HBA 10, HBD 6, PSA 205.5, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2Br)CC(=O)O)CC(=O)O)c(Br)c1
InChIKey: UHLGJGLIMGHELQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 859.53, ALogP -0.76, HBA 12, HBD 7, PSA 300.14, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)CC(=O)O)CC(=O)O)c(Cl)c1
InChIKey: FDQVIZWYDGHVRY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 770.63, ALogP -0.97, HBA 12, HBD 7, PSA 300.14, QED 0.09