lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: UMNLNRHEUYRDHL-IBGZPJMESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested against cloned human NK1 receptor by displacement of 125 I -labeled substance P expressed in CHO cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 322.41, ALogP 3.43, HBA 3, HBD 2, PSA 54.12, QED 0.66
Compound (SMILES): COc1ccc(-c2nnc(C(=O)[C@@H](NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)C(C)C)o2)cc1
InChIKey: SJUJFSKKKYJEMF-NRFANRHFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 520.52, ALogP 2.71, HBA 10, HBD 2, PSA 155.23, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1
InChIKey: BFQPYKDOXQIVNB-KRWDZBQOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase HNE, hydrolysis of MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 6.38 nM (pChEMBL 8.199999809265137)
Descriptors: MW 470.51, ALogP 2.34, HBA 9, HBD 2, PSA 146, QED 0.5
Compound (SMILES): Cc1ccc(N(CC(=O)O)C(=O)C(C)CS)cc1C
InChIKey: YEHIGHGQFKFXCQ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 281.38, ALogP 2.29, HBA 3, HBD 2, PSA 57.61, QED 0.81
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2c[nH]c3cc(C(=O)O)ccc23)cc1
InChIKey: SOCSMFJUOGUBKQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 520.56, ALogP 4.36, HBA 6, HBD 3, PSA 134.79, QED 0.33
Compound (SMILES): CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c2ccc(C(=O)OC)cc21
InChIKey: AXDHCWCWSPYZIW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 562.64, ALogP 4.94, HBA 8, HBD 1, PSA 112.93, QED 0.3
Compound (SMILES): Nc1nc(N)c2nc(CNc3cccc4ccccc34)cnc2n1
InChIKey: QVHFSGMRVQZGMC-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 317.36, ALogP 2.35, HBA 7, HBD 3, PSA 115.63, QED 0.53
Compound (SMILES): COc1ccccc1COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: VCMDLMHMVMHIKF-FQEVSTJZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested against cloned human NK1 receptor by displacement of 125 I -labeled substance P expressed in CHO cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 424.5, ALogP 4.36, HBA 5, HBD 2, PSA 89.65, QED 0.55
Compound (SMILES): Cc1c(CSc2ccccc2)cnc2nc(N)nc(N)c12
InChIKey: PLELQCWJTXDGHD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 297.39, ALogP 2.79, HBA 6, HBD 2, PSA 90.71, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cccnc2)CC1
InChIKey: CZHRYSNMYVHAFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 354.45, ALogP 2.03, HBA 5, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cccnc2)CC1
InChIKey: RPFDZEAPDWUCAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 340.43, ALogP 1.64, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CCCCC(F)(F)C(F)(F)F
InChIKey: HKMOWVBBDIDACP-REZTVBANSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 396.36, ALogP 1.31, HBA 6, HBD 1, PSA 107.41, QED 0.58
Compound (SMILES): Nc1ccc(S(=O)(=O)c2cc(Br)nc(N3CCNCC3)c2)cc1
InChIKey: KSMWSYNAJGWNMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD as radioligand
Measurement: Ki = 0.1148 nM (pChEMBL 9.9399995803833)
Descriptors: MW 397.3, ALogP 1.67, HBA 6, HBD 2, PSA 88.32, QED 0.61
Compound (SMILES): Nc1ccc(S(=O)(=O)c2cc(Br)nc(Br)c2)cc1
InChIKey: VVFLAMYJXXXEAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 392.07, ALogP 3.02, HBA 4, HBD 1, PSA 73.05, QED 0.63
Compound (SMILES): CC(CS)C(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIKey: FXGVTCLQNYQUEL-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 287.77, ALogP 2.32, HBA 3, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): CC(CS)C(=O)N(CC(=O)O)c1ccccc1
InChIKey: KYSRQHDFTNPRNI-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 253.32, ALogP 1.67, HBA 3, HBD 2, PSA 57.61, QED 0.78
Compound (SMILES): CCCCc1ccc(N(CC(=O)O)C(=O)C(C)CS)cc1
InChIKey: ISDYLGXVEHBJSO-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 309.43, ALogP 3.01, HBA 3, HBD 2, PSA 57.61, QED 0.73
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC(=O)O)C(N)=O
InChIKey: QUPMCECAIWKMMD-ZIUUJSQJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Compound was evaluated for effective dose against Muscular receptor in guinea pig ileum
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 741.91, ALogP 0, HBA 9, HBD 8, PSA 251.91, QED 0.08
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(C(N)=O)ccc23)cc1
InChIKey: PUMKVXYNDYQHJI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 505.55, ALogP 2.95, HBA 7, HBD 2, PSA 129.72, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc[nH]2)CC1
InChIKey: WGORWZZXCZPMFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 356.47, ALogP 2.36, HBA 4, HBD 2, PSA 60.6, QED 0.71
Compound (SMILES): Cc1ccc(C#CC(O)(c2ccc(C#N)c(-c3cccc4ccccc34)c2)c2cncn2C)cn1
InChIKey: NAEYWVZYJOIXPA-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase-catalyzed incorporation of [3H]GGPP into biotinylated peptide of C-terminal of human K-Ras
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 454.53, ALogP 5.1, HBA 5, HBD 1, PSA 74.73, QED 0.38
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(-c4ccc(OC)cc4OC)c3c2C)cc1
InChIKey: KBNAYIOHRBFVTC-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 417.51, ALogP 5.43, HBA 6, HBD 0, PSA 58.4, QED 0.42
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(-c4ccccc4Cl)c3c2C)cc1
InChIKey: HDLRMQWGEOGHKM-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 4367 nM (pChEMBL 5.360000133514404)
Descriptors: MW 391.9, ALogP 6.06, HBA 4, HBD 0, PSA 39.94, QED 0.42
Compound (SMILES): Cn1cncc1C(O)(C#Cc1ccc(C#N)cc1-c1cc(Cl)cc(Cl)c1)c1ccc(C#N)cc1
InChIKey: PUBWKJYHDRHOJR-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase-catalyzed incorporation of [3H]GGPP into biotinylated peptide of C-terminal of human K-Ras
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 483.36, ALogP 5.42, HBA 5, HBD 1, PSA 85.63, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@@H](NC(=O)c1cccnc1)C(C)C)C(=O)c1nnc(C(C)(C)C)o1
InChIKey: GLCVPZJCGCTPNX-HJOGWXRNSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 574.68, ALogP 3.5, HBA 8, HBD 2, PSA 147.39, QED 0.37
Compound (SMILES): Nc1cnc(-c2cccnc2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O
InChIKey: MSMUEUPZLNNJEQ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity was determined against human heart chymase
Measurement: Ki = 74.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 560.56, ALogP 2.14, HBA 8, HBD 3, PSA 149.07, QED 0.24
Compound (SMILES): COc1ccc2c(c1)CC(Cc1ccncc1)C2
InChIKey: OTULJXWJFSDNIU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Placental Cytochrome P450 19A1 in vitro using human placental microsomes and testosterone
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 239.32, ALogP 3.05, HBA 2, HBD 0, PSA 22.12, QED 0.82
Compound (SMILES): COc1cccc2c1CC(Cc1ccncc1)C2=O
InChIKey: XENHQKHMSKWYCD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Placental Cytochrome P450 19A1 in vitro using human placental microsomes and testosterone
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 253.3, ALogP 2.69, HBA 3, HBD 0, PSA 39.19, QED 0.84
Compound (SMILES): O=C1c2cccc(O)c2CC1Cc1ccncc1
InChIKey: BACTUNZVDVACML-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Placental Cytochrome P450 19A1 in vitro using human placental microsomes and testosterone
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 239.27, ALogP 2.38, HBA 3, HBD 1, PSA 50.19, QED 0.87
Compound (SMILES): NS(=O)(=O)Oc1cccc([N+](=O)[O-])c1
InChIKey: QWDSPXBFZFLOLQ-UHFFFAOYSA-N
Target: Arylsulfatase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P51691
Assay: Inhibition of Pseudomonas aeruginosa recombinant arylsulfatase A expressed in Escherichia coli
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 218.19, ALogP 0.18, HBA 5, HBD 1, PSA 112.53, QED 0.57
Compound (SMILES): NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey: OLTVRSUIOUTBRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 218.19, ALogP 0.18, HBA 5, HBD 1, PSA 112.53, QED 0.57
Compound (SMILES): NCCc1c[nH]c(-c2cccc(C(F)(F)F)c2)n1
InChIKey: NFUYVKMAGIJYKB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibitory activity against human Histamine H1 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 255.24, ALogP 2.6, HBA 2, HBD 2, PSA 54.7, QED 0.89
Compound (SMILES): CCN1C(=O)c2c(nc(OC)n2Cc2ccc(O)c(C#N)c2)N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: NMNLLKYIXYCGII-LJQANCHMSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 456.51, ALogP 2.78, HBA 8, HBD 1, PSA 106.98, QED 0.61
Compound (SMILES): CCN1C(=O)c2c(nc(OC)n2Cc2ccc(OC)c(Cl)c2)N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: UELHLPYFCFDDBA-GOSISDBHSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 479.97, ALogP 3.87, HBA 7, HBD 0, PSA 72.19, QED 0.51
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(-c4ccc(CC)cc4)c3c2C)cc1
InChIKey: VQIDHNNQBGWBBK-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 385.51, ALogP 5.97, HBA 4, HBD 0, PSA 39.94, QED 0.42
Compound (SMILES): CCN1C(=O)c2c(nc(OC)n2Cc2ccc(OC)c(Br)c2)N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: WOYOVZZXORYSJQ-GOSISDBHSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 524.42, ALogP 3.97, HBA 7, HBD 0, PSA 72.19, QED 0.47
Compound (SMILES): CC(C)C(=O)OC1=CC(=O)CCC1
InChIKey: MLGWSWNDNKNULL-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 182.22, ALogP 1.82, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): NC(=O)c1[nH]c2ccc(Cl)cc2c1[S+]([O-])c1ccccc1
InChIKey: KFQBSPAPUUVFBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 RT using rC-dG as template
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 318.79, ALogP 3.09, HBA 2, HBD 2, PSA 81.94, QED 0.73
Compound (SMILES): CNC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccccc1
InChIKey: BEAHKSVMGOSPPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 RT using rC-dG as template
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 316.81, ALogP 4.33, HBA 2, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): O=C1C=C(OC(=O)C2CC2)CCC1
InChIKey: PIYBFCTTYBXPRU-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: In vitro inhibitory activity against HPPD(4-hydroxyphenylpyruvate Dioxygenase) from pig liver using enol borate assay method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 180.2, ALogP 1.58, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): O=C1C=C(OC(=O)C2CCCCC2)CCC1
InChIKey: MIENDYAAHSVRNA-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 222.28, ALogP 2.75, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): O=C(OC1=CCCCC1)C1CC1
InChIKey: CWVLZBMJRVSYDH-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 166.22, ALogP 2.4, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): CN(C)C(=O)c1[nH]c2ccccc2c1Sc1ccccc1
InChIKey: GDQZRUUETIUNRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 RT using rC-dG as template
Measurement: IC50 = 87600 nM (pChEMBL 4.059999942779541)
Descriptors: MW 296.4, ALogP 4.02, HBA 2, HBD 1, PSA 36.1, QED 0.79
Compound (SMILES): CN(C)CCOc1ccc2c(c1)CCCC(c1ccccc1)=C2c1ccc(O)cc1
InChIKey: XILXHFIVXUTXFG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER in human MCF7:WS8 cells assessed as increase in cell growth by measuring DNA level after 7 days by fluorescence analysis
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 399.53, ALogP 5.63, HBA 3, HBD 1, PSA 32.7, QED 0.58
Compound (SMILES): c1ccc(CN2CCC(c3cc(-c4ccccc4)[nH]n3)CC2)cc1
InChIKey: CEFKCGBMUZVVLI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 317.44, ALogP 4.46, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): C=CCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1O
InChIKey: RZABJMIODMWRPV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of Neisseria gonorrhoeae Dihydrofolate reductase(DHFR)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 298.39, ALogP 2.62, HBA 5, HBD 3, PSA 98.05, QED 0.71
Compound (SMILES): O=C1/C(=C/c2ccncc2)Cc2cc(O)ccc21
InChIKey: BNEKOIAODQYJNM-KPKJPENVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Placental Cytochrome P450 19A1 in vitro using human placental microsomes and testosterone
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 237.26, ALogP 2.61, HBA 3, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): O=C1/C(=C/c2ccncc2)Cc2c(O)cccc21
InChIKey: BQBDUNUCJDXMNP-DHZHZOJOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Placental Cytochrome P450 19A1 in vitro using human placental microsomes and testosterone
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 237.26, ALogP 2.61, HBA 3, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): COc1ccc2c(c1)C/C(=C/c1ccncc1)C2=O
InChIKey: BXGNPXHVZUSSGT-JYRVWZFOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 4797.33 nM (pChEMBL 5.320000171661377)
Descriptors: MW 251.28, ALogP 2.91, HBA 3, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): COc1ccc2c(c1)C/C(=C\c1ccncc1)C2=O
InChIKey: BXGNPXHVZUSSGT-MDWZMJQESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Placental Cytochrome P450 19A1 in vitro using human placental microsomes and testosterone
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 251.28, ALogP 2.91, HBA 3, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): Cc1ccc(OS(N)(=O)=O)cc1
InChIKey: JGUNVLAWEAPEAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 187.22, ALogP 0.58, HBA 3, HBD 1, PSA 69.39, QED 0.74
Compound (SMILES): CCN1C(=O)c2c(nc(OC)n2Cc2ccc(OC)c(C#N)c2)N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: OKZLZFAEOLBLDC-HXUWFJFHSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 470.53, ALogP 3.08, HBA 8, HBD 0, PSA 95.98, QED 0.53
Compound (SMILES): NS(=O)(=O)Oc1ccccc1
InChIKey: XOIYZMDJFLKIEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 by ThermoFluor assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 173.19, ALogP 0.27, HBA 3, HBD 1, PSA 69.39, QED 0.7
Compound (SMILES): CNC(=O)c1[nH]c2ccccc2c1Sc1ccccc1
InChIKey: QMDHGQMUCLDYCH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 RT using rC-dG as template
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 282.37, ALogP 3.68, HBA 2, HBD 2, PSA 44.89, QED 0.77
Compound (SMILES): COc1cccc(-c2cc(Cl)ccc2C#CC(O)(c2ccc(C#N)cc2)c2cncn2C)c1
InChIKey: HRCUJSFALQORGR-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase-catalyzed incorporation of [3H]GGPP into biotinylated peptide of C-terminal of human K-Ras
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 453.93, ALogP 4.91, HBA 5, HBD 1, PSA 71.07, QED 0.45
Compound (SMILES): N=C(N)c1ccc(C(=O)N2CCC3(CCN(C(=O)CCCCC(=O)O)CC3)CC2)cc1
InChIKey: WABUVCZBTXYZOQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.53, ALogP 2.46, HBA 4, HBD 3, PSA 127.79, QED 0.35
Compound (SMILES): CCC(C)(O)C#Cc1nc(NCc2ccc3c(c2)OCO3)c2ncn(C(C)C)c2n1
InChIKey: FJMIBKCZMSUKCW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.47, ALogP 3.26, HBA 8, HBD 2, PSA 94.32, QED 0.63
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1O
InChIKey: VLYJATOLYFZNCF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of Neisseria gonorrhoeae Dihydrofolate reductase(DHFR)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 286.38, ALogP 2.45, HBA 5, HBD 3, PSA 98.05, QED 0.78
Compound (SMILES): CCOc1ccc(Nc2nc(C#CC(C)(O)CC)nc3c2ncn3C(C)C)cc1
InChIKey: FVOYXCNJIASCPE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.49, ALogP 4.06, HBA 7, HBD 2, PSA 85.09, QED 0.61
Compound (SMILES): Cc1nnc(C(=O)[C@@H](NC(=O)Cn2c(-c3ccc(F)cc3)ncc(N)c2=O)C(C)C)o1
InChIKey: LEXJSXKKHDABRR-INIZCTEOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.42, ALogP 1.35, HBA 9, HBD 2, PSA 146, QED 0.54
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: MJBWRUCEYONERX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of Neisseria gonorrhoeae Dihydrofolate reductase(DHFR)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 304.35, ALogP 1.65, HBA 7, HBD 2, PSA 105.51, QED 0.84
Compound (SMILES): C=CCc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: VPEAGVDKWIKNBJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of Neisseria gonorrhoeae Dihydrofolate reductase(DHFR)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 300.36, ALogP 1.98, HBA 6, HBD 2, PSA 96.28, QED 0.79
Compound (SMILES): COc1cccc2c1C/C(=C/c1ccncc1)C2=O
InChIKey: PBLNUULCDSCFID-XFXZXTDPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Placental Cytochrome P450 19A1 in vitro using human placental microsomes and testosterone
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 251.29, ALogP 2.91, HBA 3, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): C/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: ZWUMGQPKPLFJSY-SNAWJCMRSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of Neisseria gonorrhoeae Dihydrofolate reductase(DHFR)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 300.36, ALogP 2.28, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: VUFHNPMFUHPXBG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of Neisseria gonorrhoeae Dihydrofolate reductase(DHFR)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 302.38, ALogP 2.2, HBA 6, HBD 2, PSA 96.28, QED 0.85
Compound (SMILES): CCOC(=O)c1c(SCC2CCCCC2)nc(C(C)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(C)=O)n1C
InChIKey: XJSPPWTZLZPCOY-UGNFMNBCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for p60 c-Src SH2 domain by scintillation proximity assay (SPA)
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 610.67, ALogP 3.67, HBA 9, HBD 4, PSA 169.08, QED 0.15
Compound (SMILES): Nc1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1
InChIKey: MNXFNUVFNQKSTM-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity evaluated against chymase from human heart.
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 526.53, ALogP 2.97, HBA 9, HBD 3, PSA 159.13, QED 0.21
Compound (SMILES): CCCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(OC)cccc12
InChIKey: OJBSMYFUPBPLHG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 507.61, ALogP 1.26, HBA 6, HBD 4, PSA 177.41, QED 0.17
Compound (SMILES): N=C(N)c1ccc(N2CCC3(CCN(CCC(=O)O)CC3)CC2)cc1
InChIKey: AGKRCMBLMYQQBU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 344.46, ALogP 2.13, HBA 4, HBD 3, PSA 93.65, QED 0.56
Compound (SMILES): CCCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2ccc(C)cc2c1
InChIKey: PDROILIADHCVGL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 491.61, ALogP 1.56, HBA 5, HBD 4, PSA 168.18, QED 0.19
Compound (SMILES): c1ccc(CN2CCC(n3cnc(-c4ccccc4)c3)CC2)cc1
InChIKey: JCQGRHIIKSHVDZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 317.44, ALogP 4.39, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): CCC(C)(O)C#Cc1nc(NCc2ccc(N(C)C)cc2)c2ncn(C(C)C)c2n1
InChIKey: MMMWNHFJRBVQKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 406.53, ALogP 3.6, HBA 7, HBD 2, PSA 79.1, QED 0.61
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-OCEACIFDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent-labelled E2 from recombinant human GST-tagged ERalpha by LanthaScreen TR-FRET assay
Measurement: IC50 = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)C2=NCCO2)c1=O
InChIKey: LIGWYZKGLKGVSK-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity evaluated against chymase from human heart.
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 463.47, ALogP 1.36, HBA 8, HBD 2, PSA 128.67, QED 0.52
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccncc4)ncc(N)c3=O)nc2c1
InChIKey: ATPWEZDSWMGFEE-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity evaluated against chymase from human heart.
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 552.55, ALogP 2.43, HBA 11, HBD 2, PSA 172.3, QED 0.2
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1)N[C@H](CCNc1ccncc1)C(=O)N1CCCCC1
InChIKey: XCGQZVNCVNGBEC-HXUWFJFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for the Inhibition of the catalytic activity of human Thrombin at 25 degree C and pH 7.5.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 459.57, ALogP 1.36, HBA 6, HBD 3, PSA 120.5, QED 0.49
Compound (SMILES): CCC(C)(O)C#Cc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: PTXLIQGTDWMAAF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 383.88, ALogP 4.32, HBA 6, HBD 2, PSA 75.86, QED 0.66
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: PMTUUSDTAKQWQJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Compound was evaluated for the inhibition of Escherichia coli Thymidylate Synthase
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 476.49, ALogP 2.33, HBA 7, HBD 4, PSA 152.95, QED 0.32
Compound (SMILES): C#CCN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: ZZLZQCHJVCQSAK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of purified human thymidylate synthase from a SV40-transformed human fibroblast cell line cloned in Escherichia coli
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 490.52, ALogP 1.93, HBA 7, HBD 3, PSA 141.83, QED 0.37
Compound (SMILES): c1ccc2c(c1)CC(Cc1ccncc1)C2
InChIKey: CZYPOFQRPJSQFH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Placental Cytochrome P450 19A1 in vitro using human placental microsomes and testosterone
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 209.29, ALogP 3.04, HBA 1, HBD 0, PSA 12.89, QED 0.74
Compound (SMILES): c1ccc2c(c1)CCC(Cc1ccncc1)C2
InChIKey: FDLCMFYBJRLDLN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Placental Cytochrome P450 19A1 in vitro using human placental microsomes and testosterone
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 223.32, ALogP 3.43, HBA 1, HBD 0, PSA 12.89, QED 0.76
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: ZKDXRFMOHZVXSG-HNNXBMFYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 432.91, ALogP 3.93, HBA 8, HBD 4, PSA 125.19, QED 0.42
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: PMXCMJLOPOFPBT-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 388.9, ALogP 4.23, HBA 7, HBD 3, PSA 87.89, QED 0.56
Compound (SMILES): Cc1ccc2[nH]c(C(=O)O)cc2c1
InChIKey: DAITVOCMWPNFTL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of 8His-tagged Pin1 PPIase domain (45-163)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 175.19, ALogP 2.17, HBA 1, HBD 2, PSA 53.09, QED 0.7
Compound (SMILES): O=C(O)c1cc2cc(F)ccc2[nH]1
InChIKey: WTXBRZCVLDTWLP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 179.15, ALogP 2.01, HBA 1, HBD 2, PSA 53.09, QED 0.7
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1
InChIKey: BFQPYKDOXQIVNB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase HNE, hydrolysis of MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 470.51, ALogP 2.34, HBA 9, HBD 2, PSA 146, QED 0.5
Compound (SMILES): CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: IFFPICMESYHZPQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium current measured using whole-cell patch clamp experiments in HEK-293 cells stably transfected with hNaV1.5 cDNA
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.49, ALogP 5.43, HBA 1, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): CCC(C)(O)C#Cc1nc(Nc2ccc(Cl)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: FSARIOOLDAHDFL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.33, ALogP 4.97, HBA 6, HBD 2, PSA 75.86, QED 0.59
Compound (SMILES): N=C(N)c1ccc(COc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)cc1
InChIKey: CIOZQXIDZUKYKM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for the Inhibition of the catalytic activity of human Thrombin at 25 degree C and pH 7.5.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 443.96, ALogP 3.72, HBA 4, HBD 3, PSA 105.27, QED 0.35
Compound (SMILES): C#CCN(Cc1ccc2nc(C(F)(F)F)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: JAIAMKVLKOZGKS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of purified human thymidylate synthase from a SV40-transformed human fibroblast cell line cloned in Escherichia coli
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 530.46, ALogP 3.04, HBA 7, HBD 4, PSA 152.95, QED 0.29
Compound (SMILES): CCCCCCCCOS(N)(=O)=O
InChIKey: ZXWAFSSPWCHAJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 209.31, ALogP 1.57, HBA 3, HBD 1, PSA 69.39, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)c1cccnc1)C(C)C)C(=O)c1nnc(C(C)(C)C)o1
InChIKey: YNSPGGSFZIFHOW-SDHOMARFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 588.71, ALogP 3.49, HBA 8, HBD 2, PSA 147.39, QED 0.36
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1
InChIKey: YSIHYROEMJSOAS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase HNE, hydrolysis of MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 12.16 nM (pChEMBL 7.920000076293945)
Descriptors: MW 452.52, ALogP 2.2, HBA 9, HBD 2, PSA 146, QED 0.52
Compound (SMILES): CCC(C)(O)C#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(C(C)C)c2n1
InChIKey: IGQSMAAWNDBZSW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 397.91, ALogP 4.19, HBA 6, HBD 2, PSA 75.86, QED 0.63
Compound (SMILES): CCOc1ccc(CNc2nc(C#CC(C)(O)CC)nc3c2ncn3C(C)C)cc1
InChIKey: XGZWUVVMEGGQHD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 407.52, ALogP 3.93, HBA 7, HBD 2, PSA 85.09, QED 0.58
Compound (SMILES): COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: BGEBZHIAGXMEMV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 216.19, ALogP 2.55, HBA 4, HBD 0, PSA 52.58, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1
InChIKey: KSCPIFPNRGZFRV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B (NS5B polymerase) expressed from baculovirus-infected Sf9 insect cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 567.09, ALogP 8.81, HBA 5, HBD 1, PSA 73.58, QED 0.2
Compound (SMILES): Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1
InChIKey: SXUSCUYJIUDJQH-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity was determined against human heart chymase
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 573.6, ALogP 3.05, HBA 7, HBD 3, PSA 136.18, QED 0.24
Compound (SMILES): COc1cc(CCC(C)=O)ccc1O
InChIKey: OJYLAHXKWMRDGS-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 194.23, ALogP 1.92, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1
InChIKey: ZJHZBDRZEZEDGB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 304.35, ALogP 3.18, HBA 3, HBD 4, PSA 112.88, QED 0.44
Compound (SMILES): COc1cccc2c1C/C(=C\c1ccncc1)C2=O
InChIKey: PBLNUULCDSCFID-FMIVXFBMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Placental Cytochrome P450 19A1 in vitro using human placental microsomes and testosterone
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 251.29, ALogP 2.91, HBA 3, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): CC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c(N(C)C)cccc23)C(C(=O)O)C1
InChIKey: IFLRPOIEUGFXQU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 532.67, ALogP 1.32, HBA 6, HBD 4, PSA 171.42, QED 0.2
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3[nH]cnc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: COFMXAMZFBQDCV-PEEQTCMYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for Cholecystokinin type B receptor antagonistic activity in which 20 pM [125I]BH-CCK-8S was used to label CCKB/gastrin binding sites in mouse cortical homogenates
Measurement: IC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 663.73, ALogP 4.89, HBA 6, HBD 6, PSA 190.58, QED 0.13
Compound (SMILES): O=C(O)c1cc(NC(=O)C2Cc3ccccc3CN2C(=O)c2cc3[nH]cnc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: XGWDXYFPQNVUIN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for Cholecystokinin type B receptor antagonistic activity in which 20 pM [125I]BH-CCK-8S was used to label CCKB/gastrin binding sites in mouse cortical homogenates
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 675.74, ALogP 5.11, HBA 6, HBD 5, PSA 181.79, QED 0.17
Compound (SMILES): O=C1O[C@H](CBr)[C@H]1Cc1ccccc1
InChIKey: GGEUYQPTWGLJLG-NXEZZACHSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibition of Alpha-chymotrypsin was determined by competitive substrate assay method
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 255.11, ALogP 2.17, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): O=S(=O)(NCCc1cccc(OCCNc2ccncc2)c1)c1ccc(Cl)cc1
InChIKey: MJLGNLSQGWQCLS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for the Inhibition of the catalytic activity of human Thrombin at 25 degree C and pH 7.5.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 431.95, ALogP 3.75, HBA 5, HBD 2, PSA 80.32, QED 0.48
Compound (SMILES): CC(CC(=O)O)CC(=O)N1c2ccccc2CC1C(=O)O
InChIKey: NLJHIKFFIVOFBO-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE)
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 291.3, ALogP 1.53, HBA 3, HBD 2, PSA 94.91, QED 0.86
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: BFPYWIDHMRZLRN-SLHNCBLASA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of human OCT2-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 296.41, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CNC(=O)[C@@H]1CCCCN(S(=O)(=O)C(F)(F)F)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: WBONEAZKRBRCNC-ZNMIVQPWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (human fibroblast collagenase)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 502.56, ALogP 1.12, HBA 6, HBD 4, PSA 144.91, QED 0.33
Compound (SMILES): CNC(=O)[C@@H]1CCCCN(S(=O)(=O)c2c(C)cc(C)cc2C)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: KOLIYILUYWKKNC-ZRBLBEILSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (human fibroblast collagenase)
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 552.74, ALogP 2.58, HBA 6, HBD 4, PSA 144.91, QED 0.32
Compound (SMILES): CC(=O)OC1=CC(=O)CCC1
InChIKey: WCOGDENGOYPPMR-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: In vitro inhibitory activity against HPPD(4-hydroxyphenylpyruvate Dioxygenase) from pig liver using enol borate assay method
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 154.16, ALogP 1.19, HBA 3, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): CNC(=O)[C@@H]1CCCCN(C(=O)OC(C)(C)C)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: SXCBCJFEHSPGNX-KSZLIROESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (human fibroblast collagenase)
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 470.61, ALogP 2.2, HBA 6, HBD 4, PSA 137.07, QED 0.37
Compound (SMILES): CNC(=O)[C@@H]1CCCCN(S(=O)(=O)c2ccccc2)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: HLOJKFSLAAGGSY-HBMCJLEFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 510.66, ALogP 1.66, HBA 6, HBD 4, PSA 144.91, QED 0.34
Compound (SMILES): CC(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C(=O)c1nnc(C(C)(C)C)o1)C(C)C
InChIKey: NVKWEQAZRYYGOG-OALUTQOASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 470.57, ALogP 3.66, HBA 7, HBD 1, PSA 114.63, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)COc1cccc(-c2ccccc2)n1)C(=O)c1nnc(C(C)(C)C)o1
InChIKey: YHOUKALOKNOMFT-FQEVSTJZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate
Measurement: Ki = 4281 nM (pChEMBL 5.369999885559082)
Descriptors: MW 436.51, ALogP 3.83, HBA 7, HBD 1, PSA 107.21, QED 0.53
Compound (SMILES): O=C1c2ccc(O)cc2CC1Cc1ccncc1
InChIKey: QBNIMNDGESXBEA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Placental Cytochrome P450 19A1 in vitro using human placental microsomes and testosterone
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 239.27, ALogP 2.38, HBA 3, HBD 1, PSA 50.19, QED 0.87
Compound (SMILES): COc1cccc2c1CC(Cc1ccncc1)C2
InChIKey: JWGVMBXLLOSDHC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H] androstenedione as substrate at 15 uM pre-incubated for 15 mins and measured after 1 hr
Measurement: IC50 = 3999.45 nM (pChEMBL 5.400000095367432)
Descriptors: MW 239.32, ALogP 3.05, HBA 2, HBD 0, PSA 22.12, QED 0.82
Compound (SMILES): N#Cc1ccc(OS(N)(=O)=O)cc1
InChIKey: KYMGZNSEGRJUFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 198.2, ALogP 0.14, HBA 4, HBD 1, PSA 93.18, QED 0.73
Compound (SMILES): NS(=O)(=O)Oc1ccc(I)cc1
InChIKey: OBIWZXNLWSUNOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 299.09, ALogP 0.87, HBA 3, HBD 1, PSA 69.39, QED 0.82