lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC1(c2ccccc2)CC(=O)C(C(CC)c2ccccc2)=C(O)O1
InChIKey: JNRIREMZPAHGTJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV Protease inhibitory activity
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 350.46, ALogP 5.63, HBA 3, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(c2ccccc2)C2CC2)=C(O)O1
InChIKey: HPVOHPSQQAIKAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV Protease inhibitory activity
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 390.52, ALogP 6.11, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): C[C@@H](c1ccccc1)n1c2c(c3c(N)nc(-c4ccccn4)nc31)CCCC2
InChIKey: XQOYLNYLRFPMPO-HNNXBMFYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for its binding affinity at adenosine A1 receptor in rat brain cortical membrane preparations using [3H]CCPA as a radioligand
Measurement: Ki = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 369.47, ALogP 4.56, HBA 5, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): Cc1c(C(=O)CCl)csc1C(=O)CCl
InChIKey: GHHXAADUSXIILW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 251.13, ALogP 2.9, HBA 3, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): Cc1csc(C(=O)CCl)c1
InChIKey: DTVJTKCODIMAPK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 174.65, ALogP 2.48, HBA 2, HBD 0, PSA 17.07, QED 0.5
Compound (SMILES): O=C(O)Cc1nn(Cc2nnc(-c3ccccc3)o2)c(=O)c2ccccc12
InChIKey: OZSQTTCEBGWCKC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 362.35, ALogP 2.12, HBA 7, HBD 1, PSA 111.11, QED 0.58
Compound (SMILES): Nc1nc(-c2ccncc2)nc2c1c1c(n2-c2ccccc2)CCCC1
InChIKey: SDJAYHMBLOZYSH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity at bovine Adenosine A1 receptor.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 341.42, ALogP 3.94, HBA 5, HBD 1, PSA 69.62, QED 0.6
Compound (SMILES): O=C(O)Cc1nn(Cc2csc(-c3ccccc3)n2)c(=O)c2ccccc12
InChIKey: NENGQDSFYVYQBT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 377.43, ALogP 3.2, HBA 6, HBD 1, PSA 85.08, QED 0.58
Compound (SMILES): O=C(O)Cc1nn(Cc2nc(-c3ccccc3)c(-c3ccccc3)o2)c(=O)c2ccccc12
InChIKey: MMYIEVGJCMQIAK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 437.45, ALogP 4.39, HBA 6, HBD 1, PSA 98.22, QED 0.42
Compound (SMILES): O=C(O)Cc1nn(Cc2ncc(-c3ccccc3)o2)c(=O)c2ccccc12
InChIKey: KPUWBWBNAUTTPX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 361.36, ALogP 2.73, HBA 6, HBD 1, PSA 98.22, QED 0.59
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCN(Cc3ncon3)CC2)cc(C(F)(F)F)c1
InChIKey: KXGBJHXQHUOLON-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 499.46, ALogP 5.86, HBA 5, HBD 0, PSA 51.39, QED 0.38
Compound (SMILES): CCCCCCCc1cccc(C2N[C@H](C(=O)O)CS2)c1
InChIKey: IRRRPXYRVOZHSU-VYRBHSGPSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 307.46, ALogP 3.99, HBA 3, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): C=CC(C1=C(O)OC2(CCCC2)CC1=O)c1ccccc1
InChIKey: PRKDOTOYSBVMRA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV Protease inhibitory activity
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 284.35, ALogP 4.03, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): O=C(CCl)c1ccc(Cl)s1
InChIKey: JRHBEDSUTAGRQV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 195.07, ALogP 2.82, HBA 2, HBD 0, PSA 17.07, QED 0.52
Compound (SMILES): C#C[C@]1(O)C[C@@H]2C[C@H]1[C@H]1CC(=C3CCC(=O)CC3)C[C@@H]21
InChIKey: XEZAZXYLKQFGBR-HILJTLORSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Ability to inhibit binding of [3H]R-1881 to rat ventral prostate cytosolic androgen receptor was measured in a radioligand binding assay.
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 270.37, ALogP 2.86, HBA 2, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): C=C[C@]1(O)C[C@@H]2C[C@H]1[C@H]1CC(=C3CCC(=O)CC3)C[C@@H]21
InChIKey: BJKROTIVLYUWPL-HILJTLORSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Ability to inhibit binding of [3H]R-1881 to rat ventral prostate cytosolic androgen receptor was measured in a radioligand binding assay.
Measurement: IC50 = 9730 nM (pChEMBL 5.010000228881836)
Descriptors: MW 272.39, ALogP 3.41, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): C[C@]1(O)C[C@@H]2C[C@H]1[C@H]1CC(=C3CCC(=O)CC3)C[C@@H]21
InChIKey: UFYRSAPMYYNGAW-SRQBIAJPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Ability to inhibit binding of [3H]R-1881 to rat ventral prostate cytosolic androgen receptor was measured in a radioligand binding assay.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 260.38, ALogP 3.24, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YOBMIXIISZAQGF-CAYVGHNUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 516.44, ALogP 4.81, HBA 5, HBD 2, PSA 83.24, QED 0.46
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(Cc3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)cc1
InChIKey: PEIQSKJNCYGQQW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for Dopamine D2 receptor of rat using [3H]YM-09151 as radioligand
Measurement: IC50 = 1007.5 nM (pChEMBL 6)
Descriptors: MW 462.52, ALogP 5.88, HBA 4, HBD 0, PSA 24.3, QED 0.37
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(Cc3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)c1
InChIKey: SGAILRJJEWIMSO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for Dopamine D2 receptor of rat using [3H]YM-09151 as radioligand
Measurement: IC50 = 135.5 nM (pChEMBL 6.869999885559082)
Descriptors: MW 462.52, ALogP 5.88, HBA 4, HBD 0, PSA 24.3, QED 0.37
Compound (SMILES): C[C@H]1[C@H]2Cc3ccccc3[C@]1(C)CCN2Cc1ccccc1
InChIKey: QAAXWTHVNTVMCJ-ZLGUVYLKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 1 using [3H](+)-pentazocine in guinea pig brain membranes
Measurement: Ki = 82.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 291.44, ALogP 4.41, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(N)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: BADQPWIJLVLFOS-STRMTVNPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1534.23
Compound (SMILES): CC(=O)Nc1ccc(C[C@@H](NC(=O)[C@@H](Cc2ccc(CNC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: APQDXMPSVKVJEA-FUBWEVOJSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1645.33
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N(C)CCc1ccccn1
InChIKey: DABVIILBWHYEAB-FBBBETDXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human plasma renin at pH 7.4
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 742.02, ALogP 4.15, HBA 9, HBD 4, PSA 161.82, QED 0.13
Compound (SMILES): O=C(O)Cc1nn(Cc2nc(-c3ccccc3)co2)c(=O)c2ccccc12
InChIKey: AFSHTMJTTJSZHQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 361.36, ALogP 2.73, HBA 6, HBD 1, PSA 98.22, QED 0.59
Compound (SMILES): O=C(O)Cc1nn(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)c(=O)c2ccccc12
InChIKey: TWZQVOWUSCAJDL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 552.23, ALogP 4.46, HBA 5, HBD 2, PSA 101.29, QED 0.46
Compound (SMILES): O=C(O)c1cccc2ccc(/C=C/c3ccc(O)c(O)c3)nc12
InChIKey: YPXWTCFVOOSATI-QPJJXVBHSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.31, ALogP 3.51, HBA 4, HBD 3, PSA 90.65, QED 0.64
Compound (SMILES): COC(=O)N[C@H]1Cc2ccc(NC(=O)c3cc(C)cc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: JXAAATVXBZVTFP-QFIPXVFZSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 482.5, ALogP 6.06, HBA 3, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(c2ccccc2)C2CCCC2)=C(O)O1
InChIKey: QKVWTWLJNKCOBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV Protease inhibitory activity
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 418.58, ALogP 6.89, HBA 3, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(O)n2)[C@H]1c1ccccc1)c1cc(F)cc(C(F)(F)F)c1
InChIKey: NARUIMYMUWQLQE-CAYVGHNUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 466.44, ALogP 4.35, HBA 6, HBD 2, PSA 83.5, QED 0.53
Compound (SMILES): CC[C@@H]1C=Cc2ccccc2[C@H]1CCNCc1ccccc1
InChIKey: KALAYTDAUFXMQW-NQIIRXRSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 1 using [3H](+)-pentazocine in guinea pig brain membranes
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 291.44, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): O=C(O)Cc1nn(Cc2cc3cc(F)ccc3s2)c(=O)c2ccccc12
InChIKey: OHAUPDIGXYKHKL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 368.39, ALogP 3.43, HBA 5, HBD 1, PSA 72.19, QED 0.6
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C1CN(C)C1
InChIKey: HIPILNLQJGFQLX-CDPVQLQCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human plasma renin at pH 7.4
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 676.95, ALogP 2.98, HBA 9, HBD 4, PSA 148.93, QED 0.2
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C
InChIKey: CWPAGUFEQMXDAN-ATJXCDBQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane by radioligand binding assay using [3H](R)-PIA.
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 391.47, ALogP 5.06, HBA 5, HBD 1, PSA 68.12, QED 0.55
Compound (SMILES): CC(C)[C@H]1[C@@H]2CCN(Cc3ccccc3)[C@H]1Cc1ccccc12
InChIKey: LUTMDLOYQQVPTF-FSSWDIPSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 1 using [3H](+)-pentazocine in guinea pig brain membranes
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 305.47, ALogP 4.87, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCc2ccccc2)C1/C=C/c1ccccc1
InChIKey: YWRAEFWPEGHNKW-UCQZSXFPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal membrane
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 479.58, ALogP 6.75, HBA 5, HBD 1, PSA 68.12, QED 0.29
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2ccc(CC(=O)NO)cc2)cc1
InChIKey: UKAVCWPRHZTDQF-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against maize Histone deacetylase 2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 313.36, ALogP 2.05, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCCCC(=O)NO)cc1
InChIKey: NMUMGBKBHOJAQD-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of maize Histone deacetylase 2 (HD-2) activity
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 321.42, ALogP 2.33, HBA 4, HBD 3, PSA 81.67, QED 0.35
Compound (SMILES): COC(=O)N[C@@H]1Cc2ccc(NC(=O)c3cc(C)cc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: JXAAATVXBZVTFP-JOCHJYFZSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 482.5, ALogP 6.06, HBA 3, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): C/C(=C\C/C=C\C#N)[C@H]1CC[C@]2(C)[C@@H](C(C)CCCC(C)C)CC[C@H]2[C@@H]1CC(=O)O
InChIKey: LCJOGGZGFJJACV-DTNHNIJYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Compound was evaluated for the inhibition of Cdc25A phosphatase by using fluorescein diphosphate as substrate
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 413.65, ALogP 7.4, HBA 2, HBD 1, PSA 61.09, QED 0.3
Compound (SMILES): O=C(Nc1ccc2c(c1)CC(NS(=O)(=O)c1ccccc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: SPCXYBUWDJJYRU-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 536.58, ALogP 6.07, HBA 3, HBD 2, PSA 75.27, QED 0.31
Compound (SMILES): COc1cccc(Nc2cc(C)nc3ccccc23)c1
InChIKey: LFTMKYWQWYEXEN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 264.33, ALogP 4.3, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): COc1ccc2c(c1)c(OC(C)C)c(C(N)=O)[s+]2[O-]
InChIKey: VCBBOEAKKOXRTJ-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Tested for inhibition of E-selection expression by ELISA at the dose of 30 uM
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 281.33, ALogP 2.46, HBA 4, HBD 1, PSA 84.61, QED 0.87
Compound (SMILES): N=C(N)NCCCC(NS(=O)(=O)c1cccc2c1NCCC2)C(=O)N1CCC(CCO)CC1
InChIKey: WCTDDTRLXFWBRY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 480.64, ALogP 0.58, HBA 6, HBD 6, PSA 160.64, QED 0.16
Compound (SMILES): CN1Cc2cccc3c2N(Cc2c(-c4noc(C5CC5)n4)ncn2-3)C1=O
InChIKey: MXCAMEWILUJXRO-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki > 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 348.37, ALogP 2.69, HBA 6, HBD 0, PSA 80.29, QED 0.71
Compound (SMILES): O=C(O)Cc1nn(Cc2cc3ccccc3s2)c(=O)c2ccccc12
InChIKey: ZQWPHAZTPSUDEE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 350.4, ALogP 3.29, HBA 5, HBD 1, PSA 72.19, QED 0.61
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc4ccccc4cc3o2)c(=O)c2ccccc12
InChIKey: JWBNYTVJZWMWBO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 385.38, ALogP 3.37, HBA 6, HBD 1, PSA 98.22, QED 0.51
Compound (SMILES): Cc1cc(C(=O)CCl)c(C)s1
InChIKey: JHVAHFKUIQIYAI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 188.68, ALogP 2.79, HBA 2, HBD 0, PSA 17.07, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)CCl)s1
InChIKey: IQLSTLPOEOWEOC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 174.65, ALogP 2.48, HBA 2, HBD 0, PSA 17.07, QED 0.5
Compound (SMILES): O=C(CCl)c1cccs1
InChIKey: KHOWLHQEABZKNA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 160.62, ALogP 2.17, HBA 2, HBD 0, PSA 17.07, QED 0.48
Compound (SMILES): O=C1CCC(=C2C[C@H]3[C@@H](C2)[C@H]2C[C@@H]3[C@H](O)C2)CC1
InChIKey: UNLZEDPWRQTNSP-VLVIQNCWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Ability to inhibit binding of [3H]R-1881 to rat ventral prostate cytosolic androgen receptor was measured in a radioligand binding assay.
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 246.35, ALogP 2.85, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): O=C1CCC(=C2C[C@@H]3[C@H]4CC(=O)[C@H](C4)[C@@H]3C2)CC1
InChIKey: YHKBANIERIYRJY-NMFUWQPSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Ability to inhibit binding of [3H]R-1881 to rat ventral prostate cytosolic androgen receptor was measured in a radioligand binding assay.
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 244.33, ALogP 3.06, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): COC(=O)c1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)cc1
InChIKey: FDFDDQJLQHAQAN-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration against binding to the human glucagon receptor (hGR)
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 345.41, ALogP 4.41, HBA 4, HBD 1, PSA 59.42, QED 0.82
Compound (SMILES): COCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)cc1
InChIKey: AIDFFEQVXJRKCP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration against binding to the human glucagon receptor (hGR)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.43, ALogP 4.77, HBA 3, HBD 1, PSA 42.35, QED 0.83
Compound (SMILES): CC(C)c1nc(C(C)C)c(CO)c(-c2ccc(F)cc2)c1CO
InChIKey: VBHQFVZODUVXKO-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration against binding to the human glucagon receptor (hGR)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 317.4, ALogP 4.12, HBA 3, HBD 2, PSA 53.35, QED 0.87
Compound (SMILES): C[C@H]1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCO)CC2)C1
InChIKey: CXXBNIZNTNSLHU-VTBWFHPJSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 494.66, ALogP 0.61, HBA 6, HBD 5, PSA 163.14, QED 0.18
Compound (SMILES): O=C(Nc1ccccn1)NC1CCCCC1
InChIKey: OXPBPFDDWFFDNE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 219.29, ALogP 2.54, HBA 2, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): CCn1ncc2c3c(NCc4ccc(OC)c(Cl)c4)nnc(NCc4ccncc4)c3cnc21
InChIKey: SKEIXBDKYGJIHJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human platelets
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 474.96, ALogP 4.68, HBA 9, HBD 2, PSA 102.67, QED 0.33
Compound (SMILES): O=C(O)Cc1nn(Cc2cc3cc(Cl)ccc3s2)c(=O)c2ccccc12
InChIKey: KFMHGKGDXSFCFC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 384.84, ALogP 3.94, HBA 5, HBD 1, PSA 72.19, QED 0.58
Compound (SMILES): CC(C)CCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)cc1
InChIKey: IAEUEUWYHMOUPV-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration against binding to the human glucagon receptor (hGR)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 357.51, ALogP 6.22, HBA 2, HBD 1, PSA 33.12, QED 0.64
Compound (SMILES): CCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccccc1
InChIKey: YXZAOVVNIMGSEO-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration against binding to the human glucagon receptor (hGR)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 297.44, ALogP 5.05, HBA 2, HBD 1, PSA 33.12, QED 0.84
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(-c4ccccc4)ccc3o2)c(=O)c2ccccc12
InChIKey: JONPUPNUCOTQEY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 411.42, ALogP 3.88, HBA 6, HBD 1, PSA 98.22, QED 0.47
Compound (SMILES): CCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)cc1
InChIKey: CGERYLIZDURBOY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration against binding to the human glucagon receptor (hGR)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 329.46, ALogP 5.58, HBA 2, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): C=CC(C1=C(O)OC2(CCCCC2Cc2ccccc2)CC1=O)c1ccccc1
InChIKey: WBTMVOXRKDLCAL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV Protease inhibitory activity
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.51, ALogP 5.89, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): CCC(C1=C(O)OC(CC)(c2ccccc2)CC1=O)c1ccccc1
InChIKey: QLPPZBZJDFYNTO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV Protease inhibitory activity
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 336.43, ALogP 5.24, HBA 3, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): O=C(CCl)c1c(Br)sc(Br)c1Br
InChIKey: YOLLYPCQBYYFSF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.31, ALogP 4.46, HBA 2, HBD 0, PSA 17.07, QED 0.53
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: UWFYSQMTEOIJJG-FDTZYFLXSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.95, ALogP 4.61, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): C=Cc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)cc1
InChIKey: ZFZPEIBRJAXQGX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration against binding to the human glucagon receptor (hGR)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 313.42, ALogP 5.27, HBA 2, HBD 1, PSA 33.12, QED 0.82
Compound (SMILES): Cc1cccc(Sc2c(C)cnc(O)c2[N+](=O)[O-])c1
InChIKey: YSMQDOIOUVYOKJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase (RT)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.32, ALogP 3.46, HBA 5, HBD 1, PSA 76.26, QED 0.69
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCN(CCc3ccccc3)CC2)cc(C(F)(F)F)c1
InChIKey: MVFZYTRKQQVGAV-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 521.55, ALogP 7.52, HBA 2, HBD 0, PSA 12.47, QED 0.28
Compound (SMILES): C#C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: WZJQHLVRMUFYHZ-KHPPLWFESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 280.2, ALogP 2.61, HBA 3, HBD 2, PSA 73.12, QED 0.38
Compound (SMILES): CCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)cc1
InChIKey: ZVOGRANCSDFRIU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration against binding to the human glucagon receptor (hGR)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 343.49, ALogP 5.97, HBA 2, HBD 1, PSA 33.12, QED 0.67
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2ccccc2)=C(O)O1
InChIKey: NPJSKDXNSZCWBY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV Protease inhibitory activity
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 378.51, ALogP 6.11, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1cc(COCC2(c3ccccc3)CCNCC2)cc(C(C)(C)C)c1
InChIKey: KYVTYFDDJINHPF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 351.53, ALogP 5.13, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): CCC(C1=C(O)OC(c2ccccc2)(C2CCCCC2)CC1=O)c1cccc(O)c1
InChIKey: VTNWGHXPFKYCNY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV Protease inhibitory activity
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 406.52, ALogP 6.12, HBA 4, HBD 2, PSA 66.76, QED 0.63
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(CCc2ccccc2)c2ccccc2)=C(O)O1
InChIKey: MEWDYCMIJBQYII-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV Protease inhibitory activity
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 454.61, ALogP 7.33, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): Cc1cc(NC(=O)/C(C#N)=C(\O)C2CC2)ccc1C(F)(F)F
InChIKey: GDHFOVCRYCPOTK-QBFSEMIESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 310.27, ALogP 3.7, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C(N)=O)cc1)=C(/O)C1CC1
InChIKey: CAKYXFAGUWRAMQ-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.28, ALogP 1.47, HBA 4, HBD 3, PSA 116.21, QED 0.44
Compound (SMILES): CC(=O)c1ccc(NC(=O)/C(C#N)=C(\O)C2CC2)cc1
InChIKey: GJZJLICYLIUVBT-YPKPFQOOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 270.29, ALogP 2.57, HBA 4, HBD 2, PSA 90.19, QED 0.38
Compound (SMILES): N#C/C(C(=O)Nc1ccc(Br)cc1)=C(/O)C1CC1
InChIKey: HNHLIPRCJMBPEN-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 307.15, ALogP 3.13, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): C=C(C)/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: BYIAZFIUMDYMEN-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 296.25, ALogP 3.56, HBA 3, HBD 2, PSA 73.12, QED 0.39
Compound (SMILES): FC(F)(F)c1ccc(COCC2(c3ccccc3)CCNCC2)cc1
InChIKey: PJXOVMYBBBUBNC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 349.4, ALogP 4.54, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CC(=O)N1CCCCC1CCOc1ccc(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)cc1
InChIKey: IEEUPKSLKYFCDK-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity was evaluated by measuring the displacement of [3H]-OT (oxytocin) from specific binding sites in uterine tissue obtained from rats
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 505.62, ALogP 4.62, HBA 5, HBD 0, PSA 79.39, QED 0.57
Compound (SMILES): C[C@H]1[C@@H]2CCN(Cc3ccccc3)[C@H]1Cc1ccccc12
InChIKey: MOUPZSHFYULSRO-QSFXBCCZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 1 using [3H](+)-pentazocine in guinea pig brain membranes
Measurement: Ki = 5.74 nM (pChEMBL 8.239999771118164)
Descriptors: MW 277.41, ALogP 4.24, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CCC(CO)Nc1nc(-c2ccc(Cl)cc2)nc2c1c(C)c(C)n2[C@H](C)c1ccccc1
InChIKey: LDOHATZYKZRZMM-ZZWBGTBQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for its binding affinity at adenosine A1 receptor in rat brain cortical membrane preparations using [3H]CCPA as a radioligand
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 449, ALogP 6.16, HBA 5, HBD 2, PSA 62.97, QED 0.36
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC[C@H]2CO)C1
InChIKey: CMYCLGUBVOAUKS-WIHSUSGWSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 466.61, ALogP -0.03, HBA 6, HBD 5, PSA 163.14, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(I)c1
InChIKey: AYLLRTDEOAKSPR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 744.16, ALogP 5.89, HBA 3, HBD 2, PSA 89.26, QED 0.24
Compound (SMILES): O=C1c2cccnc2C(=O)N1CCC1CCN(Cc2ccccc2)CC1
InChIKey: LORWXMAHQNWARL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 349.43, ALogP 2.98, HBA 4, HBD 0, PSA 53.51, QED 0.78
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)c2c(F)c(F)c(F)c(F)c2F)s1
InChIKey: DMTMOWZOMISPMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.35, ALogP 0.64, HBA 7, HBD 3, PSA 144.14, QED 0.26
Compound (SMILES): CC(C)(CC(=O)N1CCC[C@H]1C(=O)C1CCCC1)CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)CO
InChIKey: GSZHMPLZQUQVSY-FKBYEOEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP proteolytic activity transfected in PREP knockout HEK293 cells using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 517.67, ALogP 2.09, HBA 6, HBD 1, PSA 115.3, QED 0.5
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(Cl)cc1
InChIKey: KXJWEXFVYFDHEI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: The inhibitory concentration of compound was evaluated on Lactobacillus casei Thymidylate synthase
Measurement: IC50 > 2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 306.78, ALogP 3.36, HBA 5, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AQXYHKIZMZEAGF-VJDVOYKLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 in guinea pig brain using [3H]DAMGO as radioligand.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1375.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: DKSBAVQKSKSMOJ-LINUJWJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 expressed in CHO cells was determined by using[3H]DAMGO as radioligand
Measurement: Ki = 4.57 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1521.8
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: POQAFSKCCQVOAP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 569.68, ALogP 5.22, HBA 5, HBD 3, PSA 98.82, QED 0.28
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)c1ccc(Cl)cc1
InChIKey: CWUCSSZIAOIVHR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 421.9, ALogP 4.56, HBA 3, HBD 1, PSA 44.7, QED 0.67
Compound (SMILES): COc1ccc(C(=O)N(CCC2CCN(Cc3ccccc3)CC2)c2ccccc2)cc1
InChIKey: ZIFYLJRFVGDNJE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 428.58, ALogP 5.64, HBA 3, HBD 0, PSA 32.78, QED 0.47
Compound (SMILES): O=C(c1ccc(F)cc1)N(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: IYFAOWGKGUWALB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 416.54, ALogP 5.77, HBA 2, HBD 0, PSA 23.55, QED 0.49
Compound (SMILES): COc1ccc(COc2ccc3c4c2CC(C)Sc4c(CSc2ccccc2C(=O)O)n3Cc2ccc(Cl)cc2)nc1
InChIKey: MPSKVTFVLLASBG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of 5-lipoxygenase activating protein using human leukocyte membrane preparations
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 617.19, ALogP 8.35, HBA 7, HBD 1, PSA 73.58, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(Br)c1
InChIKey: KEMJOCDMOVTTNO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 445.16, ALogP 3.04, HBA 3, HBD 2, PSA 89.26, QED 0.43
Compound (SMILES): COc1c2c(cc3ccc(=O)oc13)CCO2
InChIKey: BUNGCZLFHHXKBX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 218.21, ALogP 1.74, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): CCOc1c2ccoc2c(OCC)c2oc(=O)ccc12
InChIKey: XZJRLHJHYQCJTH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Blockade of peak Kv1.3 potassium currents
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.27, ALogP 3.34, HBA 5, HBD 0, PSA 61.81, QED 0.68
Compound (SMILES): Cc1coc2cc3oc(=O)cc(C)c3cc12
InChIKey: AGHQLFRJTDLUFW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 214.22, ALogP 3.16, HBA 3, HBD 0, PSA 43.35, QED 0.54
Compound (SMILES): COc1c2ccoc2c(OC)c2oc(=O)ccc12
InChIKey: DFMAXQKDIGCMTL-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Competitive inhibition of CYP1B1 (unknown origin) expressed in yeast microsomes using (-)benzo[a]pyrene-7R-trans-7,8-dihyrodiol (B[a]P-7,8-diol) as substrate
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 246.22, ALogP 2.56, HBA 5, HBD 0, PSA 61.81, QED 0.65
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)c1ccccc1F
InChIKey: YAOQWBSTVZSGGB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.45, ALogP 4.05, HBA 3, HBD 1, PSA 44.7, QED 0.71
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIKey: YAGJNFGKXDDDJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 712.38, ALogP 5.62, HBA 7, HBD 1, PSA 116.42, QED 0.25
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIKey: QVXLLSDFMNQMLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 711.4, ALogP 5.65, HBA 6, HBD 2, PSA 119.22, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: ULILDPSFFUSXJH-LBPRGKRZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 360.46, ALogP 1.09, HBA 6, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): C1=CC2CCC1c1c(-c3ccccc3)[nH]c(-c3ccccc3)c12
InChIKey: QYRYFRYBDCRFLV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 297.4, ALogP 5.88, HBA 0, HBD 1, PSA 15.79, QED 0.57
Compound (SMILES): N.N.N.N.O=P(O)(O)C(F)(F)c1ccc(COCCOCc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1
InChIKey: OPRPULUWXLKKRK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity against Protein tyrosine phosphatase TCPTP.
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 502.29, ALogP 3.87, HBA 4, HBD 4, PSA 133.52, QED 0.21
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[te]1
InChIKey: FCQJWZQRHJCJSA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (long) by [3H]- spiperone displacement.
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 557.98
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cc2nnn[nH]2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: MOSMZJCDBAMZFP-VSGBNLITSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Evaluated for Functional Activity at Melanocortin-4 receptor as effective concentration at 50% maximum CMP accumulation
Measurement: EC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 590.17, ALogP 4.03, HBA 6, HBD 3, PSA 115.9, QED 0.37
Compound (SMILES): O=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: HLCHESOMJVGDSJ-IHLOFXLRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 589.18, ALogP 4.56, HBA 6, HBD 2, PSA 92.15, QED 0.4
Compound (SMILES): Oc1nc(-c2ccccc2)cc2ccccc12
InChIKey: VZYRBVZOGGKAKY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from Sprague-Dawley rat striatal membrane A2A adenosine receptor by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 221.26, ALogP 3.61, HBA 2, HBD 1, PSA 33.12, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIKey: JMUBBCYPSJNXGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 609.47, ALogP 3.3, HBA 6, HBD 3, PSA 152.5, QED 0.37
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: WCSKQUVECCMYCW-MWRNPHMMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 631.5, ALogP 1.59, HBA 9, HBD 2, PSA 170.65, QED 0.42