lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](C)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(C)(C)SSC1(C)C
InChIKey: UWEUXBUDBJQKPS-LMSMQYTJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 865.06, ALogP 3.3, HBA 9, HBD 7, PSA 225.89, QED 0.13
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](C)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(C)(C)SSC1(C)C
InChIKey: XANRDWIUBJEDGB-LMSMQYTJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 838.04, ALogP 3.9, HBA 9, HBD 7, PSA 203.03, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](C)Cc1c(C)cc(C(N)=O)cc1C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GZLXERUWCMBEOJ-XKPZCRAXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1415.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](C)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZLVUENKUDNMVML-XKPZCRAXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was measured on mu opioid receptor
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1388.73
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: PZWWYAHWHHNCHO-FGHAYEPSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DPDPE binding to Opioid receptor delta 1 of rat brain membranes
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 1062.29
Compound (SMILES): Cc1cc(O)cc(C)c1CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)NC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: XDCADTGFFRTDDH-WNQXLSPZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against delta opioid receptor in mouse vas deference assessed as effect on DPDPE-induced response
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 801.9, ALogP 0.76, HBA 9, HBD 10, PSA 264.39, QED 0.13
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: RVBUBWGVXJZPJO-GIFUDOJISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against delta opioid receptor in mouse vas deference assessed as effect on DPDPE-induced response
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 688.83, ALogP 3.44, HBA 6, HBD 6, PSA 183.64, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: XQWLHPWPDQSALN-GJZXTFMBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against delta opioid receptor in mouse vas deference assessed as effect on DPDPE-induced response
Measurement: Ki = 7.74 nM (pChEMBL 8.109999656677246)
Descriptors: MW 649.79, ALogP 2.96, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): O=c1[nH]cnc2c(CN3C[C@H](O)[C@@](F)(CO)C3)c[nH]c12
InChIKey: VFUSATHXTREUCA-UFBFGSQYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase by xanthine-oxidase coupled assay
Measurement: Ki = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 282.27, ALogP -0.87, HBA 5, HBD 4, PSA 105.24, QED 0.59
Compound (SMILES): CN1CCN(c2cc(-n3ccnc3)nc(N)n2)CC1
InChIKey: OGCXUIJSMCCAKM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.32, ALogP 0, HBA 7, HBD 1, PSA 76.1, QED 0.82
Compound (SMILES): NC(Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O
InChIKey: AEKIJKSVXKWGRJ-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR2(R) expressed in Sf9 cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 278.06, ALogP -1.29, HBA 5, HBD 3, PSA 118.18, QED 0.64
Compound (SMILES): COC(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: PZYPBUIOQZWSRY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 335.4, ALogP 3.42, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): O=C(O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: QXAHOCVRJICIGL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 321.38, ALogP 3.33, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: WZZXJQIDLWOBDU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 376.5, ALogP 4.11, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1cccc(C2=CC3(CCNCC3)Oc3ccccc32)c1
InChIKey: VVIXUMWNLIZSDM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-clamp method
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 376.5, ALogP 4.11, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1ccccc1C1=CC2(CCNCC2)Oc2ccccc21
InChIKey: OMBNKKNLAPQVAJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-clamp method
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 376.5, ALogP 4.11, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.4, ALogP -0.04, HBA 9, HBD 6, PSA 213.28, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)cc2)cc1
InChIKey: VMIBLDKZGHZFMI-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 398.91, ALogP 2.28, HBA 5, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(F)c2)cc1
InChIKey: HTPCWPVYNDSILH-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 416.9, ALogP 2.42, HBA 5, HBD 3, PSA 87.66, QED 0.52
Compound (SMILES): C[C@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UYNVMODNBIQBMV-IERDGZPVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from alpha-1A adrenergic receptor (unknown origin)
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(N)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JRFFLTFJJPSALV-FKWFRFQNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 700.8, ALogP -0.79, HBA 8, HBD 11, PSA 291.88, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(C)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NBONRIOTXHNHPH-ZXYZSCNASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 699.82, ALogP -0.07, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MMUWWLSBKXUHNW-IHZBLBIESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 741.9, ALogP 0.92, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cc2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: IAXQJICNQNNYCU-KFIZHRIMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 775.92, ALogP 1.22, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(C#N)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DBWQPEKZJYCIEE-ZXYZSCNASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 710.8, ALogP -0.5, HBA 8, HBD 10, PSA 289.65, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KCIDBIZAMUCOIJ-FKWFRFQNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 730.79, ALogP -0.47, HBA 9, HBD 10, PSA 309, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PWNJSQCLUARPLM-FKWFRFQNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 703.78, ALogP -0.23, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZUBCUEXAMNVTMP-FKWFRFQNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 720.24, ALogP 0.28, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UDLFTFKLQRVSSE-FKWFRFQNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as effect on MT2 peptide-induced response by CRE/beta-galactosidase reporter gene assay
Measurement: Kd = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 764.69, ALogP 0.39, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OBZQTNACJLTWOC-FKWFRFQNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as effect on MT2 peptide-induced response by CRE/beta-galactosidase reporter gene assay
Measurement: Kd = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 753.79, ALogP 0.65, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OHBCPCNJWIQQPW-ZWDYZTTJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as effect on MT2 peptide-induced response by CRE/beta-galactosidase reporter gene assay
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 735.85, ALogP 0.78, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ULVZZVUTBBXNBL-FKWFRFQNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as effect on MT2 peptide-induced response by CRE/beta-galactosidase reporter gene assay
Measurement: Kd = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 754.68, ALogP 0.93, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UKEQUTYGNFBBKH-FKWFRFQNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 8.64 nM (pChEMBL 8.0600004196167)
Descriptors: MW 720.24, ALogP 0.28, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(C)CCCC(C)CCOc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: WHQLUYYDOZYPJB-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 423.38, ALogP 2.25, HBA 4, HBD 3, PSA 131, QED 0.35
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCCN)c21
InChIKey: KWQTWTSUJDYVIO-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 399.46, ALogP 1.32, HBA 10, HBD 3, PSA 151.13, QED 0.39
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCN)c21
InChIKey: YHFGSBURESFKPZ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 371.4, ALogP 0.54, HBA 10, HBD 3, PSA 151.13, QED 0.55
Compound (SMILES): CCCCN(Cc1cc(OC(F)(F)F)ccc1O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: GUMNJMLKNVBADL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 505.38, ALogP 6.41, HBA 4, HBD 2, PSA 52.93, QED 0.41
Compound (SMILES): CCCCN(Cc1cc(Cl)cc(Cl)c1O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: VBTYDVKMVDEHCS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 490.27, ALogP 6.82, HBA 3, HBD 2, PSA 43.7, QED 0.42
Compound (SMILES): CCCCN(Cc1cc(Cl)ccc1O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: KJVVCZBQRYYDRM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 455.83, ALogP 6.16, HBA 3, HBD 2, PSA 43.7, QED 0.49
Compound (SMILES): CCCCN(Cc1ccc(O)c(Cl)c1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: WOBTZYHUGUOYFA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 455.83, ALogP 6.16, HBA 3, HBD 2, PSA 43.7, QED 0.49
Compound (SMILES): O=c1[nH]cnc2c(CN3C[C@@H](O)[C@](F)(CO)C3)c[nH]c12
InChIKey: VFUSATHXTREUCA-PRHODGIISA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase by xanthine-oxidase coupled assay
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 282.27, ALogP -0.87, HBA 5, HBD 4, PSA 105.24, QED 0.59
Compound (SMILES): CC(C)Nc1ccc(Nc2ccnc3cc4ccccc4cc23)cc1
InChIKey: ZKHLFXGNCPJHKW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.43, ALogP 5.95, HBA 3, HBD 2, PSA 36.95, QED 0.45
Compound (SMILES): CC1=CC(C)(C)N=C(Nc2nc(C)c3cc(C)cc(C)c3n2)N1
InChIKey: NXZXRPKKYIPBNO-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi X10/1 trypanothione reductase assessed as inhibition of thionitrobenzoate formation by microplate reader analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 309.42, ALogP 3.61, HBA 5, HBD 2, PSA 62.2, QED 0.84
Compound (SMILES): CN(C)CCc1cc2c(c3c1ccc1ccccc13)OCO2
InChIKey: FXTBDJZGDJJCQU-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 293.37, ALogP 3.83, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)c1cc(Br)cc(Br)c1
InChIKey: GPTQJKRCZSLCPD-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.03, ALogP 4.46, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CN1CCN(c2cc(-c3c[nH]cn3)nc(N)n2)CC1
InChIKey: MCSLSGYTPAVGEY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 259.32, ALogP 0.2, HBA 6, HBD 2, PSA 86.96, QED 0.8
Compound (SMILES): CN1CCN(c2cc(-n3ccccc3=O)nc(N)n2)CC1
InChIKey: OJHQVXKWXRZSKG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.34, ALogP -0.04, HBA 7, HBD 1, PSA 80.28, QED 0.83
Compound (SMILES): N[C@H](Cn1c2c(c(=O)[nH]c1=O)CCC2)C(=O)O
InChIKey: VSGUEKZRMJVQOH-ZCFIWIBFSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR2(R) expressed in Sf9 cells
Measurement: Ki = 17800 nM (pChEMBL 4.75)
Descriptors: MW 239.23, ALogP -1.56, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): N[C@@H](CCn1c2c(c(=O)[nH]c1=O)CCC2)C(=O)O
InChIKey: VNLIOUNPWXFAOX-ZETCQYMHSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR2(R) expressed in Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 253.26, ALogP -1.17, HBA 5, HBD 3, PSA 118.18, QED 0.62
Compound (SMILES): N[C@@H](CCn1c2c(c(=O)n(CC[C@H](N)C(=O)O)c1=O)CCC2)C(=O)O
InChIKey: RPYXYQHRAXAOCI-UWVGGRQHSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR2(R) expressed in Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 354.36, ALogP -1.9, HBA 8, HBD 4, PSA 170.64, QED 0.42
Compound (SMILES): N[C@@H](Cn1c2c(c(=O)[nH]c1=O)CSC2)C(=O)O
InChIKey: PETHBUJXGHVGGK-YFKPBYRVSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5(Q)1b expressed in Sf9 cells
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 257.27, ALogP -1.3, HBA 6, HBD 3, PSA 118.18, QED 0.62
Compound (SMILES): CC1(C)Cc2c(n(C[C@H](N)C(=O)O)c(=O)[nH]c2=O)C1
InChIKey: UCJXLBUMFLKZEX-ZETCQYMHSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR2(R) expressed in Sf9 cells
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 267.29, ALogP -0.93, HBA 5, HBD 3, PSA 118.18, QED 0.65
Compound (SMILES): N[C@@H](Cn1c(=O)[nH]c(=O)c2sccc21)C(=O)O
InChIKey: XTASTURWHDUENT-BYPYZUCNSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5(Q)1b expressed in Sf9 cells
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 255.25, ALogP -0.84, HBA 6, HBD 3, PSA 118.18, QED 0.66
Compound (SMILES): N[C@@H](Cn1c(=O)[nH]c(=O)c2ccccc21)C(=O)O
InChIKey: ZYJNLAXHRRAHRR-ZETCQYMHSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR2(R) expressed in Sf9 cells
Measurement: Ki = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 249.23, ALogP -0.9, HBA 5, HBD 3, PSA 118.18, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(CN2CCC3(CC2)C(NC2CCCCC2)=NC(=O)N3c2cccc(F)c2)cc1
InChIKey: VXIOVOURIXSOTD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as sAPPbeta levels by electrochemiluminescence assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 491.61, ALogP 5.08, HBA 4, HBD 2, PSA 77.04, QED 0.61
Compound (SMILES): Cc1ccccc1-c1cccc(CN2CCC3(CC2)C(NC2CCCCC2)=NC(=O)N3c2cccc(F)c2)c1
InChIKey: QQZNFBADZFMIHT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as sAPPbeta levels by electrochemiluminescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 524.68, ALogP 7.1, HBA 3, HBD 1, PSA 47.94, QED 0.39
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(C)=O)CC3)Oc3ccccc32)cc1
InChIKey: FRQAQFHWDSUWKR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-clamp method
Measurement: IC50 = 47440 nM (pChEMBL 4.320000171661377)
Descriptors: MW 418.54, ALogP 4.37, HBA 3, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C)CC3)Oc3ccccc32)cc1
InChIKey: CGFZALLTDMGGLZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 390.53, ALogP 4.46, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): CCN1CCC2(C=C(c3ccc(C(=O)N(CC)CC)cc3)c3ccccc3O2)CC1
InChIKey: JWSGQVIHPUUGDX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-clamp method
Measurement: IC50 = 1814 nM (pChEMBL 5.739999771118164)
Descriptors: MW 404.55, ALogP 4.85, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3c(O)cccc32)cc1
InChIKey: UIGPHCALDFFENP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-clamp method
Measurement: IC50 = 18310 nM (pChEMBL 4.739999771118164)
Descriptors: MW 392.5, ALogP 3.82, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(F)c(F)c2)cc1
InChIKey: MKOGVIYZVVVIRD-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 400.45, ALogP 1.91, HBA 5, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): CCCCCCCCCCOc1cc(CC(P(=O)([O-])O)P(=O)(O)O)c[n+](C)c1
InChIKey: PUCSJEGLZHMUSS-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 437.41, ALogP 2.62, HBA 4, HBD 3, PSA 131, QED 0.23
Compound (SMILES): CCCCCCCCCCOc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: QYJHUOZDBUEKQC-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 423.38, ALogP 2.54, HBA 4, HBD 3, PSA 131, QED 0.24
Compound (SMILES): CCCCCCCCCCCCN(C)CC(P(=O)(O)O)P(=O)(O)O
InChIKey: FQYMJTHEUPKDPQ-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 387.39, ALogP 3.52, HBA 3, HBD 4, PSA 118.3, QED 0.25
Compound (SMILES): CCCCCCCCCCc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: CKVZALDMCXZCGA-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 407.38, ALogP 2.71, HBA 3, HBD 3, PSA 121.77, QED 0.26
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC[C@@H](N)Cc3ccccc3)c21
InChIKey: YZFPZLRYEFAFRR-QGZVFWFLSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 475.55, ALogP 2.54, HBA 10, HBD 3, PSA 151.13, QED 0.33
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCNC3)c21
InChIKey: ATYOXMQKXVJYSG-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 411.47, ALogP 1.19, HBA 10, HBD 3, PSA 137.14, QED 0.53
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21
InChIKey: KGPGFQWBCSZGEL-ZDUSSCGKSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 425.49, ALogP 1.58, HBA 10, HBD 3, PSA 137.14, QED 0.52
Compound (SMILES): CCCCN(Cc1cc(Cl)c(O)c(OC)c1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ZFFZFXPMACXICV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 485.85, ALogP 6.17, HBA 4, HBD 2, PSA 52.93, QED 0.44
Compound (SMILES): CCCCN(Cc1cc(Cl)c(OC)c(OC)c1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QKFWYOZIIUVZRC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.88, ALogP 6.48, HBA 4, HBD 1, PSA 41.93, QED 0.4
Compound (SMILES): CCCCN(Cc1cc(Cl)c(O)c(Cl)c1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: TYYLMKBOWXDDCT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 490.27, ALogP 6.82, HBA 3, HBD 2, PSA 43.7, QED 0.42
Compound (SMILES): CCCCN(Cc1cc(Cl)cc(Cl)c1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: YBGOHLSRWRGQOX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 474.27, ALogP 7.11, HBA 2, HBD 1, PSA 23.47, QED 0.43
Compound (SMILES): CCN(CC)CCCNc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12
InChIKey: FCDSTYYADHPQEM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 434.54, ALogP 4.11, HBA 8, HBD 1, PSA 76.81, QED 0.38
Compound (SMILES): Cc1cc(NCCN2CCCCC2)c2ccc3ccccc3c2n1
InChIKey: QITUAKDIBCEXLI-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 319.45, ALogP 4.59, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cc(O)ccc32)cc1
InChIKey: VAPBXZGMTDKOBE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 392.5, ALogP 3.82, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccc(O)cc32)cc1
InChIKey: CZKXFMKSBYYNMM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 392.5, ALogP 3.82, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1
InChIKey: OPIKUXLJQFYMSC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 392.5, ALogP 3.82, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): COc1ccc(CCNC[C@H](O)c2ccc(O)cc2)cc1OC
InChIKey: VHSBBVZJABQOSG-INIZCTEOSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 317.39, ALogP 2.28, HBA 5, HBD 3, PSA 70.95, QED 0.65
Compound (SMILES): CCCCCCCCCCOc1cc(Br)c[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: FNALNGZFYGVJKN-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 502.28, ALogP 3.31, HBA 4, HBD 3, PSA 131, QED 0.2
Compound (SMILES): CCCCCCCCCCOc1cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: MHLLAPRPDYGFFU-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 438.39, ALogP 3.75, HBA 4, HBD 5, PSA 144.52, QED 0.22
Compound (SMILES): CCCCCCCCc1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)cc1
InChIKey: PACFVAFKZHUPEN-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 379.33, ALogP 1.93, HBA 3, HBD 3, PSA 121.77, QED 0.31
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@@H]3CCCNC3)c21
InChIKey: KGPGFQWBCSZGEL-CYBMUJFWSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.49, ALogP 1.58, HBA 10, HBD 3, PSA 137.14, QED 0.52
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCNCCc3ccc(OC)cc3)c21
InChIKey: JHMAEWUXAYBMPA-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 519.61, ALogP 2.82, HBA 11, HBD 3, PSA 146.37, QED 0.2
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCNC[C@H](O)CO)c21
InChIKey: XMRDIROQMJMYRD-ZDUSSCGKSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.51, ALogP -0.08, HBA 12, HBD 5, PSA 177.6, QED 0.2
Compound (SMILES): CCCCN(Cc1cc(Cl)c(OC)c(Cl)c1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SOBZXBIGGHGORD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 504.3, ALogP 7.12, HBA 3, HBD 1, PSA 32.7, QED 0.39
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N(CCC(=O)O)C(=O)O)cc1
InChIKey: JOQXWQAZSGUWDV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 448.48, ALogP 2.62, HBA 8, HBD 4, PSA 166.68, QED 0.44
Compound (SMILES): O=C(NCCCN1CCCC1)c1cc2c(Cl)nc3ccccc3c2s1
InChIKey: DIFKFIKRWZMOHH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.91, ALogP 4.32, HBA 4, HBD 1, PSA 45.23, QED 0.53
Compound (SMILES): Cc1ccc2nc(Cl)c3cc(C(=O)N(CCN(C)C)Cc4ccco4)sc3c2c1
InChIKey: GZVKFJBGMUZJMD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.96, ALogP 5.21, HBA 5, HBD 0, PSA 49.58, QED 0.4
Compound (SMILES): CN1CCN(c2cc(-c3ccc(C#N)cc3)nc(N)n2)CC1
InChIKey: QFKQUMBUFVKQBH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Antagonist activity at mouse histamine H4 receptor expressed in HEK293 cells assessed as inhibition of histamine-induced intracellular calcium elevation by FLIPR assay
Measurement: EC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 294.36, ALogP 1.35, HBA 6, HBD 1, PSA 82.07, QED 0.9
Compound (SMILES): CN1CCN(c2nc(N)nc(C(C)(C)C)n2)CC1
InChIKey: JGKUWEOBHCNGSP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human H4 receptor expressed in Sf9 cell membranes co-expressing Galphai2/Gbeta1gamma2
Measurement: Ki = 1081 nM (pChEMBL 5.96999979019165)
Descriptors: MW 250.35, ALogP 0.5, HBA 6, HBD 1, PSA 71.17, QED 0.78
Compound (SMILES): O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCCC1
InChIKey: KNGAOBKKLCKYNZ-OQBIKMBDSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant ABL1 T315I mutant (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 = 4564 nM (pChEMBL 5.340000152587891)
Descriptors: MW 453.34, ALogP 4.05, HBA 5, HBD 2, PSA 65.96, QED 0.42
Compound (SMILES): Cl.O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCCC1
InChIKey: AXBBOYIQSCUQRR-UFJWZKLXSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant ABL1 T315I mutant (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 453.34, ALogP 4.05, HBA 5, HBD 2, PSA 65.96, QED 0.42
Compound (SMILES): Cc1ccc(CCNC[C@H](O)COc2ccc(NS(C)(=O)=O)cc2)cc1C
InChIKey: YSMYHFYQNPTSTR-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 392.52, ALogP 2.25, HBA 5, HBD 3, PSA 87.66, QED 0.54
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: BQBSHJUQVIWEFM-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 447.38, ALogP 3.28, HBA 5, HBD 2, PSA 78.87, QED 0.58
Compound (SMILES): CCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: KHLCOSGYTJPDNE-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 461.41, ALogP 3.67, HBA 5, HBD 2, PSA 78.87, QED 0.53
Compound (SMILES): CCCCCCCCCCOc1cc(-c2cc(F)cc(F)c2)c[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: JONDYIHZOFRLBH-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 535.46, ALogP 4.49, HBA 4, HBD 3, PSA 131, QED 0.17
Compound (SMILES): CCCCCCCC[P+](C)(C)CC(P(=O)([O-])O)P(=O)(O)O
InChIKey: NMFRBBAZKUTNDW-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 362.28, ALogP 2.67, HBA 3, HBD 3, PSA 117.89, QED 0.38
Compound (SMILES): CCCCCCCCCCNc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: RVCWWBQTFKGLRM-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 422.4, ALogP 2.58, HBA 4, HBD 4, PSA 133.8, QED 0.21
Compound (SMILES): CCCCCCC#Cc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: AGSIJQACQLIDMB-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.3, ALogP 1.35, HBA 3, HBD 3, PSA 121.77, QED 0.27
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccccc1
InChIKey: JFGQRULHEDULON-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 289.38, ALogP 3.03, HBA 5, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)cc1
InChIKey: MLJNEZGRUHNCDZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 323.83, ALogP 3.68, HBA 5, HBD 2, PSA 71.77, QED 0.75
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc([N+](=O)[O-])cc1
InChIKey: DCYZSPHKXACGQZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 334.38, ALogP 2.93, HBA 7, HBD 2, PSA 114.91, QED 0.56
Compound (SMILES): COc1ccc(OC)c(Sc2c(C)[nH]c3nc(N)[nH]c(=O)c23)c1
InChIKey: IKLXSHDEPYGLRG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 332.39, ALogP 2.31, HBA 6, HBD 3, PSA 106.02, QED 0.68
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)c(Cl)c1
InChIKey: XCUXAMZFZYDIPS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 358.27, ALogP 4.33, HBA 5, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1cc(Cl)cc(Cl)c1
InChIKey: KSZCLJVWTZYNHV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 358.27, ALogP 4.33, HBA 5, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCNCC1
InChIKey: MFFUYEOGICAKCK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly ADP-ribose onto histone proteins by colorimetric analysis in presence of GSH and GSTP1
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 366.4, ALogP 1.7, HBA 4, HBD 2, PSA 78.09, QED 0.74
Compound (SMILES): CN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: TWUJXLORHMDNAN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.4, ALogP 2.93, HBA 4, HBD 2, PSA 103.78, QED 0.72
Compound (SMILES): CN(C)/C=C/C=C1C(=O)CCCC1=O
InChIKey: NTATWNGYBCNGDV-XBXARRHUSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 193.25, ALogP 1.31, HBA 3, HBD 0, PSA 37.38, QED 0.49
Compound (SMILES): N#Cc1ccc(-c2cc(N3CCNCC3)nc(N)n2)cc1
InChIKey: GXPQVRIHPFBPOG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Displacement of [3H]histamine from rat histamine H4 receptor expressed in HEK293 cells
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 280.34, ALogP 1.01, HBA 6, HBD 2, PSA 90.86, QED 0.85
Compound (SMILES): CN(CCO/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Nc2ccccc2/1)CC(O)CO.Cl
InChIKey: DJXBNIMDKDAPSR-UFJWZKLXSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant ABL1 T315I mutant (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 487.35, ALogP 2.24, HBA 7, HBD 4, PSA 106.42, QED 0.27
Compound (SMILES): CN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1.Cl
InChIKey: LYBUFKRQIFLTMP-XUAPAYBYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human N-terminal GST/His6-tagged CDK1 (M1 to M297 residues)/Cyclin B1 (M1 to V433 residues) expressed in sf9 cells using RB-CTF as substrate by filter binding assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 482.38, ALogP 3.21, HBA 6, HBD 2, PSA 69.2, QED 0.4
Compound (SMILES): CCCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: GTHAOZQJYKITBT-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 475.44, ALogP 4.06, HBA 5, HBD 2, PSA 78.87, QED 0.48