lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@@H]1N[C@@H](CCCCc2ccc(F)cc2)[C@H](O)[C@H]1O
InChIKey: NCIBNAATYWGBOH-AJNGGQMLSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat intestinal isomaltase assessed as inhibition of D-glucose release after 30 mins by spectrophotometry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 283.34, ALogP 0.59, HBA 4, HBD 4, PSA 72.72, QED 0.58
Compound (SMILES): OC[C@@H]1N[C@@H](CCCCc2cc(F)cc(F)c2)[C@H](O)[C@H]1O
InChIKey: GZHGGBXCNHLRJN-AJNGGQMLSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat intestinal isomaltase assessed as inhibition of D-glucose release after 30 mins by spectrophotometry
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 301.33, ALogP 0.73, HBA 4, HBD 4, PSA 72.72, QED 0.58
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc3ccccc3o/c2=N\S(=O)(=O)c2ccc(C)cc2)[C@H]1OC(C)=O
InChIKey: VFWPCBBUJMZACS-IEDABOLISA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Antagonist activity against human galectin 9 N-terminal domain by fluorescence polarization assay
Measurement: Kd = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 547.58, ALogP 1.57, HBA 10, HBD 2, PSA 154.09, QED 0.4
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc3ccccc3o/c2=N\S(=O)(=O)c2ccccc2)[C@H]1O
InChIKey: PFHWOJRXBZTSAO-RYCFRMNSSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Antagonist activity against human galectin 9 N-terminal domain by fluorescence polarization assay
Measurement: Kd = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 491.52, ALogP 0.69, HBA 9, HBD 3, PSA 148.02, QED 0.43
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCCN1CCCC1
InChIKey: PSQOHCXMGXRDON-JCUKEYOKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by spectrophotometry based Ellman's method
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 447.7, ALogP 5.98, HBA 4, HBD 1, PSA 49.77, QED 0.24
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCCCN1CCCC1
InChIKey: HXOKBNPDNJPLDR-UEQJIGKFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by spectrophotometry based Ellman's method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 461.73, ALogP 6.37, HBA 4, HBD 1, PSA 49.77, QED 0.21
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCCCCN1CCCC1
InChIKey: JXHKDMRGJSLLTN-WJLKJTLYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by spectrophotometry based Ellman's method
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 475.76, ALogP 6.76, HBA 4, HBD 1, PSA 49.77, QED 0.18
Compound (SMILES): CCN(CC)CCOC(=O)C[C@@H](C)CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C
InChIKey: KZPFRVRONUBYMU-PETUGJSASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by spectrophotometry based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.67, ALogP 5.45, HBA 4, HBD 1, PSA 49.77, QED 0.36
Compound (SMILES): CCN(CC)CCCOC(=O)C[C@@H](C)CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C
InChIKey: DXCFTARDAMBCLY-HZMCFHPPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by spectrophotometry based Ellman's method
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 435.69, ALogP 5.84, HBA 4, HBD 1, PSA 49.77, QED 0.24
Compound (SMILES): CCN(CC)CCCCOC(=O)C[C@@H](C)CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C
InChIKey: BQYWVWFBJLXJCX-JCUKEYOKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by spectrophotometry based Ellman's method
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 449.72, ALogP 6.23, HBA 4, HBD 1, PSA 49.77, QED 0.21
Compound (SMILES): CCN(CC)CCCCCOC(=O)C[C@@H](C)CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C
InChIKey: OIQUQGHWRGMUNL-UEQJIGKFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by spectrophotometry based Ellman's method
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 463.75, ALogP 6.62, HBA 4, HBD 1, PSA 49.77, QED 0.18
Compound (SMILES): CCN(CC)CCCCCCOC(=O)C[C@@H](C)CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C
InChIKey: XXJJMRALMDGHTA-WJLKJTLYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by spectrophotometry based Ellman's method
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 477.77, ALogP 7.01, HBA 4, HBD 1, PSA 49.77, QED 0.16
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCN1CCCCC1
InChIKey: XOSYYCYRQMXWDG-HZMCFHPPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by spectrophotometry based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.68, ALogP 5.59, HBA 4, HBD 1, PSA 49.77, QED 0.38
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCN1CCCCC1
InChIKey: VRPYULDLXQBWRW-JCUKEYOKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by spectrophotometry based Ellman's method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 447.7, ALogP 5.98, HBA 4, HBD 1, PSA 49.77, QED 0.25
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCCN1CCCCC1
InChIKey: KLXKCYILAMMDQG-UEQJIGKFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by spectrophotometry based Ellman's method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 461.73, ALogP 6.37, HBA 4, HBD 1, PSA 49.77, QED 0.22
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCCCN1CCCCC1
InChIKey: PUNNLRDMZGQTJQ-WJLKJTLYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by spectrophotometry based Ellman's method
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 475.76, ALogP 6.76, HBA 4, HBD 1, PSA 49.77, QED 0.19
Compound (SMILES): Cc1ccncc1-c1cc(F)c2c(c1)CCc1nnc(C)n1-2
InChIKey: SJOFEHGUJFUHSO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [14C]-deoxycorticosterone substrate incubated for 6 hrs by HPTLC method
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 294.33, ALogP 3.18, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): C[C@H](c1ccc(Cl)cc1)N1Cc2cncn2C(C[C@H](O)c2ccccc2)S1(=O)=O
InChIKey: SUODWKMMJQIJQB-GZOQVGHDSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of CYP11B1 (unknown origin)
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 431.95, ALogP 4.07, HBA 5, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): c1cncc(C2CCCCCCC2)c1
InChIKey: ZRZZFUDORMLHAC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human aldosterone synthase expressed in V79 MZ cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 189.3, ALogP 3.91, HBA 1, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): Cc1cc(CN2CCN(Cc3ccncc3)CC2)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: HSUQYJQLSYQEOB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 523.52, ALogP 5.69, HBA 4, HBD 1, PSA 39.6, QED 0.42
Compound (SMILES): O=S(=O)(c1cc(F)ccc1OC(F)(F)F)N1Cc2nccnc2-n2ccnc2[C@H]1Cc1ccccc1
InChIKey: DMDMTZGNNRXWFZ-GOSISDBHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at RoRc-LBD (unknown origin) expressed in HEK293 cells assessed as transcriptional activity by GAL4 reporter assay
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 519.48, ALogP 4.19, HBA 7, HBD 0, PSA 90.21, QED 0.37
Compound (SMILES): O=S(=O)(c1ccccc1OC(F)(F)F)N1Cc2cncnc2-n2ccnc2[C@H]1Cc1ccccc1
InChIKey: IUAYRWIBLSPBDT-GOSISDBHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at RoRc-LBD (unknown origin) expressed in HEK293 cells assessed as transcriptional activity by GAL4 reporter assay
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 501.49, ALogP 4.05, HBA 7, HBD 0, PSA 90.21, QED 0.41
Compound (SMILES): Cc1c(S(N)(=O)=O)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1CC1CCCCC1
InChIKey: MDNCTLPREGRJBQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at RoRc-LBD (unknown origin) expressed in HEK293 cells assessed as transcriptional activity by GAL4 reporter assay
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 444.69, ALogP 6.29, HBA 3, HBD 1, PSA 65.09, QED 0.6
Compound (SMILES): Cc1c(S(=O)(=O)NCCO)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1CC1CCCCC1
InChIKey: OLCHQIAPBFUJIH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at RoRc-LBD (unknown origin) expressed in HEK293 cells assessed as transcriptional activity by GAL4 reporter assay
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 488.74, ALogP 5.91, HBA 4, HBD 2, PSA 71.33, QED 0.51
Compound (SMILES): Cc1c(S(N)(=O)=O)cc(-c2cn(S(=O)(=O)N3CCCCC3)c3ccccc23)n1CC1CCCCC1
InChIKey: WEZHZNVZIGARSJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at RoRc-LBD (unknown origin) expressed in HEK293 cells assessed as transcriptional activity by GAL4 reporter assay
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 518.71, ALogP 4.22, HBA 6, HBD 1, PSA 107.4, QED 0.53
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC4(CCS(=O)(=O)CC4)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: JQFYVJPIAXFVPK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 643.9, ALogP 5.81, HBA 7, HBD 1, PSA 113.51, QED 0.36
Compound (SMILES): CCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c(Cl)c1C
InChIKey: QLKWBZGQDXUAPZ-WGSAOQKQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 596.22, ALogP 5.95, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1c(F)cccc1Cl
InChIKey: YVMQUIHDHWLADX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at RoRc-LBD (unknown origin) expressed in HEK293 cells assessed as transcriptional activity by GAL4 reporter assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 462.9, ALogP 5.01, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](CO)Oc3ccc(NC(=O)c4c(F)cccc4Cl)cc32)c1
InChIKey: HCQFZBHIZZBEBK-MRXNPFEDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at RoRc-LBD (unknown origin) expressed in HEK293 cells assessed as transcriptional activity by GAL4 reporter assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 501.92, ALogP 3.55, HBA 6, HBD 2, PSA 119.73, QED 0.55
Compound (SMILES): O=C(Nc1ccc2cnn(S(=O)(=O)c3cccc(C(F)(F)F)c3)c2c1)c1c(F)cccc1C(F)(F)F
InChIKey: IOUBONWXFKVWEU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at RoRc-LBD (unknown origin) expressed in HEK293 cells assessed as transcriptional activity by GAL4 reporter assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 531.41, ALogP 5.7, HBA 5, HBD 1, PSA 81.06, QED 0.34
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)cc1O
InChIKey: HCVYKPCTDSMHCB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of biotin-labelled SRC-1 peptide recruitment preincubated for 15 mins followed by biotin-labelled SRC-1 peptide addition and measured after overnight incubation by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.79, ALogP 5.61, HBA 5, HBD 2, PSA 92.42, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CC(=O)O)c2noc([C@H]3C[C@@H](CC(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: PNHNAYPNWQHBLI-QRQLOZEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RoRc-LBD expressed in CHO cells assessed as transcriptional activity by GAL4 reporter assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 473.01, ALogP 6.64, HBA 4, HBD 2, PSA 92.43, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human Adenosine A1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(C#N)c3)c(Oc3ccc(Cl)cc3C(F)(F)F)s2)cc1
InChIKey: WXIRSECPLCRIQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in BL-21 (BL3) cells assessed as SRC1 coactivator peptide recruitment
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 606.05, ALogP 7.12, HBA 7, HBD 1, PSA 109.15, QED 0.23
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: CBYGRUDVWLATGL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Activity at human RoRc in human Jurkat cells assessed as inhibition of IL-17 promoter
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 497.92, ALogP 5.88, HBA 4, HBD 1, PSA 72.47, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)F)c(Cl)c2)cc1
InChIKey: OXZOXZKEQLBDCW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 514.38, ALogP 6.24, HBA 4, HBD 1, PSA 72.47, QED 0.39
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cccc(-c3cc(Cl)ccc3Cl)c2)cc1
InChIKey: QZGZCCCTRFIGEZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 448.37, ALogP 5.64, HBA 3, HBD 1, PSA 63.24, QED 0.53
Compound (SMILES): Cc1noc(C)c1COc1ccc(S(=O)(=O)N(CC(C)C)c2ccc(Cl)cc2)cc1
InChIKey: RACBWZDCKRPLSF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD expressed in cells assessed as SRC1 to 2 coactivator peptide recruitment
Measurement: EC50 < 16 nM (pChEMBL 7.796000003814697)
Descriptors: MW 448.97, ALogP 5.38, HBA 5, HBD 0, PSA 72.64, QED 0.46
Compound (SMILES): Cc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCc3ccncc3)cc2)c(C)c1
InChIKey: CBBTUIHEAVYTPE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RoRc-LBD in human PBMC cells assessed as inhibition of IL-17A production by luciferase assay
Measurement: EC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 424.57, ALogP 5.13, HBA 4, HBD 0, PSA 59.5, QED 0.5
Compound (SMILES): CC(C)c1ccc(N(C(C)C(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)cc2)nc1
InChIKey: MHVBWCHVZNJXOJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in BL-21 (BL3) cells assessed as SRC1 coactivator peptide recruitment
Measurement: EC50 < 32 nM (pChEMBL 7.494999885559082)
Descriptors: MW 460.64, ALogP 5.25, HBA 5, HBD 0, PSA 68.73, QED 0.51
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21
InChIKey: REZIDSMJLKSTKW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 472.98, ALogP 6.33, HBA 4, HBD 2, PSA 86.92, QED 0.33
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc(C(C)(C)C)cc2)N(C)C(=O)c2ccc(=O)[nH]c2)cc1
InChIKey: PIBUURJIMMZKSJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 447.54, ALogP 4.13, HBA 4, HBD 2, PSA 91.5, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CCCN2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: KXOOBRHIKIGXPJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc in human skin model assessed as suppression of IL-17A level relative to control
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 446.39, ALogP 4.91, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): NC(=O)c1ccc2c(c1)CCN2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: MFYCJZYFTKMTSM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc in human skin model assessed as suppression of IL-17A level relative to control
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 418.34, ALogP 3.66, HBA 3, HBD 2, PSA 66.56, QED 0.75
Compound (SMILES): OC(c1ccc(CN2CCCc3cc(-c4cn[nH]c4)ccc32)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: YITSELXMYQIJNT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc in human skin model assessed as suppression of IL-17A level relative to control
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 455.4, ALogP 5.34, HBA 3, HBD 2, PSA 52.15, QED 0.52
Compound (SMILES): CN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1O[C@@H]1C[C@@H]2C[C@@H]2C1
InChIKey: DUIXDTSBHJPLIP-PIIMJCKOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Activity at RoRc in mouse CD4+ T cells assessed as inhibition of IL-17 production
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 513.4, ALogP 6.35, HBA 3, HBD 1, PSA 72.63, QED 0.42
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(=O)NCC(C)(C)O)ccc2Cl)cc1N(C([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])[2H]
InChIKey: DOHADTWEKGOQTE-AYTPARJJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Activity at RoRc in mouse CD4+ T cells assessed as inhibition of IL-17 production
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 560.5, ALogP 6.42, HBA 4, HBD 2, PSA 72.88, QED 0.32
Compound (SMILES): O=C1/C(=C/c2coc3ccccc3c2=O)c2ccccc2N1c1c(Cl)cccc1Cl
InChIKey: HHZMLXUEMCFXBW-SFQUDFHCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as decrease in prostaglandin production using arachidonic acid as substrate incubated with enzyme for 10 mins prior to substrate challenge by enzyme immunoassay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 434.28, ALogP 6.32, HBA 3, HBD 0, PSA 50.52, QED 0.35
Compound (SMILES): O=C1/C(=C/c2coc3ccc(Br)cc3c2=O)c2ccccc2N1c1c(Cl)cccc1Cl
InChIKey: DJEBOVUGDRHDPD-MHWRWJLKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as decrease in prostaglandin production using arachidonic acid as substrate incubated with enzyme for 10 mins prior to substrate challenge by enzyme immunoassay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 513.17, ALogP 7.08, HBA 3, HBD 0, PSA 50.52, QED 0.27
Compound (SMILES): CC(C)c1ccc2occ(/C=C3/C(=O)N(c4c(Cl)cccc4Cl)c4ccccc43)c(=O)c2c1
InChIKey: SDAJZYSNXFAZMY-CPNJWEJPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as decrease in prostaglandin production using arachidonic acid as substrate incubated with enzyme for 10 mins prior to substrate challenge by enzyme immunoassay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 476.36, ALogP 7.44, HBA 3, HBD 0, PSA 50.52, QED 0.29
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1coc2ccccc2c1=O
InChIKey: DAFFBWCJVXCNBW-ZROIWOOFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as decrease in prostaglandin production using arachidonic acid as substrate incubated with enzyme for 10 mins prior to substrate challenge by enzyme immunoassay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 289.29, ALogP 3.29, HBA 3, HBD 1, PSA 59.31, QED 0.7
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1coc2ccc(Br)cc2c1=O
InChIKey: ACIVDDKOOVHSGS-QPEQYQDCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as decrease in prostaglandin production using arachidonic acid as substrate incubated with enzyme for 10 mins prior to substrate challenge by enzyme immunoassay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 368.19, ALogP 4.05, HBA 3, HBD 1, PSA 59.31, QED 0.66
Compound (SMILES): CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/c1coc2c([N+](=O)[O-])cc(F)cc2c1=O
InChIKey: QUIGXVYFUMKJHU-PJQLUOCWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as decrease in prostaglandin production using arachidonic acid as substrate incubated with enzyme for 10 mins prior to substrate challenge by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.78, ALogP 4.3, HBA 6, HBD 0, PSA 106.02, QED 0.35
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SLLRTLCGZRODTB-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type IV (SINGLE PROTEIN), Homo sapiens
UniProt: Q16566
Assay: Inhibition of CAMK4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.9, ALogP 4.86, HBA 5, HBD 1, PSA 46.23, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)NCCCC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: MVIWKWWGIPACGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 371.46, ALogP 1.26, HBA 5, HBD 3, PSA 127.59, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)NCCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: CNVDNCXHNMHAIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 91.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 385.49, ALogP 1.3, HBA 5, HBD 3, PSA 127.59, QED 0.58
Compound (SMILES): Cl.NCCCC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: DXUUDRQDZTZFHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 83.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 271.34, ALogP -0.31, HBA 4, HBD 3, PSA 115.28, QED 0.66
Compound (SMILES): Cl.NCCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: ACIUUTQNCINQLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 285.37, ALogP -0.27, HBA 4, HBD 3, PSA 115.28, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)/N=C(\NCCCC(=O)NCc1ccc(S(N)(=O)=O)cc1)NC(=O)OC(C)(C)C
InChIKey: RFYGFOLHAAFUFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 513.62, ALogP 2.14, HBA 7, HBD 4, PSA 178.28, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)/N=C(\NCCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)NC(=O)OC(C)(C)C
InChIKey: MBJZVMHVCJVIOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 71.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 527.64, ALogP 2.18, HBA 7, HBD 4, PSA 178.28, QED 0.23
Compound (SMILES): N=C(N)NCCCC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: JDPBQJNWYNEURR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 313.38, ALogP -0.79, HBA 4, HBD 5, PSA 151.16, QED 0.25
Compound (SMILES): N=C(N)NCCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: GUYIJMMRBVHRBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 327.41, ALogP -0.74, HBA 4, HBD 5, PSA 151.16, QED 0.24
Compound (SMILES): CC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: DIEPOGFBCQXYFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 456.57, ALogP 1.15, HBA 6, HBD 4, PSA 156.69, QED 0.39
Compound (SMILES): CC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: LCOPIDQZWOTGDV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 470.59, ALogP 1.19, HBA 6, HBD 4, PSA 156.69, QED 0.36
Compound (SMILES): CC(=O)NC(CCCCN)C(=O)NCc1ccc(S(N)(=O)=O)cc1.Cl
InChIKey: VPEOIRMDCLGEBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 356.45, ALogP -0.42, HBA 5, HBD 4, PSA 144.38, QED 0.44
Compound (SMILES): CC(=O)NC(CCCCN)C(=O)NCCc1ccc(S(N)(=O)=O)cc1.Cl
InChIKey: FYSCRCKFANWSSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 370.48, ALogP -0.37, HBA 5, HBD 4, PSA 144.38, QED 0.42
Compound (SMILES): CC(=O)NC(CCCCN/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: BSGOFISATRMOMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 598.72, ALogP 2.03, HBA 8, HBD 5, PSA 207.38, QED 0.15
Compound (SMILES): CC(=O)NC(CCCCN/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: RSDQBPBIBVJSTA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 612.75, ALogP 2.07, HBA 8, HBD 5, PSA 207.38, QED 0.14
Compound (SMILES): CC(=O)NC(CCCCNC(=N)N)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: WCDQRVLBTKDMHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3150 nM (pChEMBL 5.5)
Descriptors: MW 398.49, ALogP -0.89, HBA 5, HBD 6, PSA 180.26, QED 0.17
Compound (SMILES): CC(=O)NC(CCCCNC(=N)N)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: WASXWSTUDBTOGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 412.52, ALogP -0.85, HBA 5, HBD 6, PSA 180.26, QED 0.16
Compound (SMILES): CC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: UZGUNONWSHROMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 442.54, ALogP 1.47, HBA 6, HBD 4, PSA 156.69, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)NCCCC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: XDPMZMBTERSXMH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 357.43, ALogP 1.58, HBA 5, HBD 3, PSA 127.59, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)NCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: UZBQWPUZAIPTQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 151.3 nM (pChEMBL 6.820000171661377)
Descriptors: MW 357.43, ALogP 1.58, HBA 5, HBD 3, PSA 127.59, QED 0.67
Compound (SMILES): COC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: RBWYJSXJAJEZIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 477.54, ALogP 1.7, HBA 7, HBD 3, PSA 153.89, QED 0.33
Compound (SMILES): Nc1nc2ncc(C=O)nc2c(=O)[nH]1
InChIKey: LLJAQDVNMGLRBD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase by spectrophotometry
Measurement: Ki = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 191.15, ALogP -0.89, HBA 6, HBD 2, PSA 114.62, QED 0.56
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OSGCBACAAGSGET-JHKIWVEHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1204.36
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VCMVZXSKFKFAOO-ANLMXIBWSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1218.39
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DZZYRRGVDUQOSP-UTXVBJHASA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1216.42
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QMCDNJYXERIWBT-MAFOVJSISA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1250.43
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UOIWXMBTAQUPLD-OXVFKXJTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1230.44
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KNKDMDLDZODFSE-JGUWNJGFSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 1303.5
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PEDMNIAKRCFYLV-AOQRXVJDSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1214.4
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(O)CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ABYBGYIGCRAKEK-MPULGSBDSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1230.4
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZCKPSFMOAQTUJF-GIDHEQBZSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1242.41
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KDOQBJKFXNUHCE-FKADVXMBSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1256.44
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DWSSUDXCQGGUSN-JXTHBEIKSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1254.46
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GMPDKZHBWSZMLZ-OKAKWAGCSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1161.34
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GQKVQVMOAYKSFZ-CBYTXAHFSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 1191.36
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GHXYOINLRPYYTQ-SXSYIZOFSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1199.39
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GGZHOQFHYIJVMH-LHMBHGAWSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1213.41
Compound (SMILES): CC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZONABCAFAASFGI-JDYXPTCVSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1213.41
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: XJNLUQXTCXBGRF-UNALUGIBSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1241.42
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: BDPDXFSIFWZPCE-PHOVXGMNSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1298.47
Compound (SMILES): CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)[C@@H](C)O
InChIKey: CPYWGSQARBYGOQ-NZERKKEWSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1326.53
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C1CC1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ROUIGZVDXBTXSV-XKULFVCRSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1324.51
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: BPKOEMOLZXHFHL-IMLQWGJDSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1360.55
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OQYKQZMXBNQVCH-UUVQMPJPSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1260.42
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YBPFGXOEWSSHEJ-YHWWVESDSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1259.44
Compound (SMILES): Cn1c(-c2cn([C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: OXLSSSLDAPCKMJ-DSKKVCCRSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) by radiometric assay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 482.47, ALogP 0.52, HBA 11, HBD 4, PSA 151.57, QED 0.32
Compound (SMILES): CSc1nccc(-c2c(-c3ccc(F)cc3)nc3nc(N)ccn23)n1
InChIKey: BVOXXCFSYHFTLW-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.4, ALogP 3.3, HBA 7, HBD 1, PSA 81.99, QED 0.45
Compound (SMILES): C#Cc1ccn2c(-c3ccnc(SC)n3)c(-c3ccc(F)cc3)nc2n1
InChIKey: SGCIIARCCWAUSQ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.41, ALogP 3.7, HBA 6, HBD 0, PSA 55.97, QED 0.32
Compound (SMILES): CSc1nccc(-c2c(-c3ccc(F)cc3)nc3nc(-c4cn(CC(=O)[O-])nn4)ccn23)n1.[Na+]
InChIKey: CWJBAPFHGXBIMX-UHFFFAOYSA-M
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.47, ALogP 3.06, HBA 10, HBD 1, PSA 123.98, QED 0.3
Compound (SMILES): CCOP(=O)(CCn1cc(-c2ccn3c(-c4ccnc(SC)n4)c(-c4ccc(F)cc4)nc3n2)nn1)OCC
InChIKey: FBUBDEOFMHAIPS-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) by radiometric assay
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 568.58, ALogP 5.24, HBA 12, HBD 0, PSA 122.21, QED 0.12
Compound (SMILES): CSc1nccc(-c2c(-c3ccc(F)cc3)nc3nc(-c4cn(CCP(=O)([O-])[O-])nn4)ccn23)n1.[Na+].[Na+]
InChIKey: CFRGENDBRVRDEV-UHFFFAOYSA-L
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.47, ALogP 3.15, HBA 10, HBD 2, PSA 144.21, QED 0.19
Compound (SMILES): C#Cc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3cc[nH]c(=O)c3)[nH]2)cc1
InChIKey: MVQBKMQIDKFCHI-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) by radiometric assay
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.37, ALogP 4.22, HBA 2, HBD 2, PSA 61.54, QED 0.54