lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CCC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: HXKUDYZHEQEGSP-NNLKNWROSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of human gonadotropin-releasing hormone expressed in HEK293 cells
Measurement: IC50 = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 1604.27
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)C2CCNC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: NROXIBCRGGLLQS-MRTIRGLESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of human gonadotropin-releasing hormone expressed in HEK293 cells
Measurement: IC50 = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 1618.31
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NC)c21
InChIKey: GYUAKSVCROPFGA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 528.64, ALogP 4.94, HBA 8, HBD 3, PSA 140.42, QED 0.2
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NC(C)(C)C)c21
InChIKey: HTPUJIOTUIKCBV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 570.72, ALogP 6.1, HBA 8, HBD 3, PSA 140.42, QED 0.16
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCc3ccccc3)c21
InChIKey: PNRGOLOYMDDKGU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 604.73, ALogP 6.51, HBA 8, HBD 3, PSA 140.42, QED 0.1
Compound (SMILES): COC(=O)c1ccc(OC)c(CSc2nc3cc(NC(=O)C4CC4)ccc3n2C(C)C)c1
InChIKey: RSPJUKIWOFTKJB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 453.56, ALogP 5.05, HBA 7, HBD 1, PSA 82.45, QED 0.38
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)ccc21
InChIKey: DGVKFHCGTRSOLE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 471.58, ALogP 5.58, HBA 7, HBD 2, PSA 111.32, QED 0.25
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCCN(C)Cc3ccccc3)c21
InChIKey: PRAQAUWIAVHVTJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 675.86, ALogP 6.83, HBA 9, HBD 3, PSA 143.66, QED 0.05
Compound (SMILES): N[C@@H](CC(=O)N1CCc2nc(C(F)(F)F)sc2C1)Cc1cc(F)ccc1F
InChIKey: ZWPWEEACRDLJJC-LLVKDONJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 405.39, ALogP 3.28, HBA 4, HBD 1, PSA 59.22, QED 0.79
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(n[nH]c2C(F)(F)F)C1)Cc1cc(F)ccc1F
InChIKey: KVRMYQSOYRIRJG-LLVKDONJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 388.34, ALogP 2.55, HBA 3, HBD 2, PSA 75.01, QED 0.79
Compound (SMILES): Oc1ccc2c(c1)sc1c3cc(O)ccc3n(Cc3ccc(OCCN4CCCC4)cc3)c21
InChIKey: LKZIQCSSMREXPX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.58, ALogP 5.94, HBA 6, HBD 2, PSA 57.86, QED 0.33
Compound (SMILES): N[C@@H](CC(=O)N1CCc2noc(C(F)(F)F)c2C1)Cc1cc(F)ccc1F
InChIKey: BNDMRIWJLYREJU-LLVKDONJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 389.32, ALogP 2.82, HBA 4, HBD 1, PSA 72.36, QED 0.82
Compound (SMILES): N[C@@H](CC(=O)N1CCc2sc(-c3ccc(F)cc3)nc2C1)Cc1cc(F)ccc1F
InChIKey: KKNZZTXSARZPFZ-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 431.48, ALogP 4.07, HBA 4, HBD 1, PSA 59.22, QED 0.66
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCN)c21
InChIKey: BPVKPCFMTJPXLE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 557.68, ALogP 4.26, HBA 9, HBD 4, PSA 166.44, QED 0.15
Compound (SMILES): COc1ccc(C#N)cc1CSc1nc2cc(NC(=O)C3CC3)ccc2n1C(C)C
InChIKey: KCKPYDCXLJEDPW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 420.54, ALogP 5.14, HBA 6, HBD 1, PSA 79.94, QED 0.54
Compound (SMILES): CCCCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)ccc21
InChIKey: MDBYQMPXQKAGFN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 499.64, ALogP 6.36, HBA 7, HBD 2, PSA 111.32, QED 0.15
Compound (SMILES): Cc1ccc2on(C[C@@H]3C[C@H]4c5ccccc5Oc5ccc(Br)cc5[C@H]4O3)c2c1
InChIKey: MHHXJUJWDGPAEH-KEWLPNKHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity against 5-hydroxytryptamine 2A receptor using [125I]R91150 as radioligand expressed in L929 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 450.33, ALogP 6.72, HBA 4, HBD 0, PSA 36.53, QED 0.34
Compound (SMILES): CCOc1cccc(-n2c(=O)n(C)c3ccc(C(O)(c4ccc(Cl)cc4)c4cncn4C)cc32)c1
InChIKey: RNOCAMVNXBLKEZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of Ras processing in H-ras transformed NIH3T3 cells
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 488.98, ALogP 4.4, HBA 7, HBD 1, PSA 74.21, QED 0.38
Compound (SMILES): O=C(c1ccccc1OCc1csc(-c2ccc(Cl)cc2)n1)N1CCCC1
InChIKey: SMZGEEUBHKHSFJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vivo inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.92, ALogP 5.28, HBA 4, HBD 0, PSA 42.43, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(/N=C/c3coc4ccccc4c3=O)n2)cc1
InChIKey: BQQUJHYEIGDEBZ-FOKLQQMPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human carbonic anhydrase II
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 421.44, ALogP 2.72, HBA 8, HBD 2, PSA 140.54, QED 0.47
Compound (SMILES): CN(C)C[C@@H]1C[C@H]2c3ccccc3Oc3ccc(Br)cc3[C@H]2O1
InChIKey: FXHLGRYCQSRFHY-RFUYNDQBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity against 5-hydroxytryptamine 2A receptor using [125I]R91150 as radioligand expressed in L929 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 374.28, ALogP 4.73, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): Oc1ccc2c(c1)sc1c3ccccc3n(Cc3ccc(OCCN4CCCCC4)cc3)c21
InChIKey: QOZYJHACMJBAJT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 456.61, ALogP 6.63, HBA 5, HBD 1, PSA 37.63, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2coc3ccccc3c2=O)cc1
InChIKey: LBZYOUNTVVPASW-GIJQJNRQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human carbonic anhydrase II
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 328.35, ALogP 2.19, HBA 5, HBD 1, PSA 102.73, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(C/N=C/c2coc3ccccc3c2=O)cc1
InChIKey: AEECELZBHQHFHH-VXLYETTFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human carbonic anhydrase II
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 342.38, ALogP 2.06, HBA 5, HBD 1, PSA 102.73, QED 0.73
Compound (SMILES): O=C(O)COc1cccc2c1CCC(COC(=O)N(c1ccccc1)c1ccccc1)C2
InChIKey: CDAMGZXJUYMJLP-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from human Prostanoid IP receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 431.49, ALogP 5.23, HBA 4, HBD 1, PSA 76.07, QED 0.55
Compound (SMILES): C[C@H]1C[C@H](C)OC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1
InChIKey: AMCBONFIXAFCBY-GXZWQRSESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.45, ALogP 4.66, HBA 4, HBD 0, PSA 36.28, QED 0.73
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)O/N=C/[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NMRYLHDHZKSYSM-HMBHGIDESA-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 membrane
Measurement: Ki = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 571.68, ALogP 2.08, HBA 7, HBD 4, PSA 160.34, QED 0.18
Compound (SMILES): Cc1ccc2occ(/C=N/c3cc(C(F)(F)F)c(S(N)(=O)=O)cc3S(N)(=O)=O)c(=O)c2c1
InChIKey: MVPBHYZRCUSRBW-HCBMXOAHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human carbonic anhydrase II
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 489.45, ALogP 2.17, HBA 7, HBD 2, PSA 162.89, QED 0.53
Compound (SMILES): COc1ccc2c(c1)[C@H]1O[C@@H](CN(C)C)C[C@H]1c1ccccc1O2
InChIKey: WTOLUTWFGQZSLB-IIMJZQEZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity against 5-hydroxytryptamine 2A receptor using [125I]R91150 as radioligand expressed in L929 cells
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 325.41, ALogP 3.98, HBA 4, HBD 0, PSA 30.93, QED 0.85
Compound (SMILES): N/C(COP(=O)(O)O)=N/O
InChIKey: RGTWPXHBFMRQRP-UHFFFAOYSA-N
Target: Triosephosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P60174
Assay: Inhibition of triosephosphate isomerase
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 170.06, ALogP -1.16, HBA 4, HBD 4, PSA 125.37, QED 0.14
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3ccncc3)sc2-n2cncn2)c1
InChIKey: JTSBHZQGKKYLJJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241,385 from human adenosine A2a receptors transfected in HEK 293 cells
Measurement: Ki = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 345.39, ALogP 3.4, HBA 8, HBD 1, PSA 92.31, QED 0.61
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(/N=C/c2coc3ccccc3c2=O)cc1
InChIKey: LXRFPFHAOYHABY-AWQFTUOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human carbonic anhydrase II
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 370.39, ALogP 1.72, HBA 6, HBD 3, PSA 138.61, QED 0.47
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC21OCCO1
InChIKey: YGMZMSTZNPBQIC-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 326.37, ALogP 3.49, HBA 4, HBD 0, PSA 36.28, QED 0.8
Compound (SMILES): C[C@@H](NO[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PLRZJFAXFBLIKQ-YPVJZLTNSA-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 membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.57, ALogP 0.33, HBA 7, HBD 5, PSA 160.01, QED 0.29
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: HOVAGTYPODGVJG-VEIUFWFVSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 194.18, ALogP -2.57, HBA 6, HBD 4, PSA 99.38, QED 0.39
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)CNO[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LDQIZRYCJHGDQB-JAXLGGSGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 469.54, ALogP -0.06, HBA 7, HBD 5, PSA 160.01, QED 0.29
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NO[C@@H](N)Cc1ccc(O)cc1
InChIKey: OROCCCUZUHBUGD-GASGPIRDSA-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 membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 609.73, ALogP 2.29, HBA 7, HBD 6, PSA 168.8, QED 0.08
Compound (SMILES): C=C[C@H]1OC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1C=C
InChIKey: HIFFKGJSNMEMDS-VSKRKVRLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.45, ALogP 4.6, HBA 4, HBD 0, PSA 36.28, QED 0.73
Compound (SMILES): Cc1ccc2occ(/C=N/Cc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: QVCVIBPFAGHIDX-KEBDBYFISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human carbonic anhydrase II
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 356.4, ALogP 2.37, HBA 5, HBD 1, PSA 102.73, QED 0.72
Compound (SMILES): COc1cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1O
InChIKey: YJYXUHISYCFAFJ-FNORWQNLSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP (unknown origin) assessed as potentiation of SN-38-induced cytotoxicity measured after 72 hrs by MTT assay
Measurement: EC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 344.36, ALogP 3.32, HBA 6, HBD 1, PSA 74.22, QED 0.61
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3cccnc3)sc2-n2ccnc2)c1
InChIKey: PWPMYBIVOMROSC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241,385 from human adenosine A2a receptors transfected in HEK 293 cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 344.4, ALogP 4.01, HBA 7, HBD 1, PSA 79.42, QED 0.61
Compound (SMILES): Cc1ccc2occ(/C=N/c3nccc(Nc4ccc(S(N)(=O)=O)cc4)n3)c(=O)c2c1
InChIKey: DTGFVTKWZXIWGH-BHGWPJFGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human carbonic anhydrase II
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 435.47, ALogP 3.03, HBA 8, HBD 2, PSA 140.54, QED 0.46
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NCC(=O)n2cc(C)c(=O)[nH]c2=O)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: TYFPWZRTRPVWLC-OUPPYNCOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of human gonadotropin-releasing hormone expressed in HEK293 cells
Measurement: IC50 = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 1658.33
Compound (SMILES): C[C@H]1OC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1C
InChIKey: SQWQGCCFUAYKKJ-JZKQVHKSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.43, ALogP 4.27, HBA 4, HBD 0, PSA 36.28, QED 0.77
Compound (SMILES): Cc1cccc(Nc2nc(-c3cccc(C#N)c3)c(-n3cncn3)s2)n1
InChIKey: GIWIYSXFGAECEE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241,385 from human adenosine A2a receptors transfected in HEK 293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 3.71, HBA 8, HBD 1, PSA 92.31, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2coc3ccccc3c2=O)cc1
InChIKey: AKOZVEYKBWJJAE-RGVLZGJSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human carbonic anhydrase II
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 356.4, ALogP 2.1, HBA 5, HBD 1, PSA 102.73, QED 0.71
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC21OCCO1
InChIKey: QVHBWRWKGYSOAM-IBGZPJMESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.4, ALogP 3.88, HBA 4, HBD 0, PSA 36.28, QED 0.79
Compound (SMILES): Cc1cccc(Nc2nc(-c3cccc(C#N)c3)c(-n3ccnc3C)s2)n1
InChIKey: UOJOKSDSECSZDQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241,385 from human adenosine A2a receptors transfected in HEK 293 cells
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 372.46, ALogP 4.62, HBA 7, HBD 1, PSA 79.42, QED 0.57
Compound (SMILES): Cc1ccc2occ(/C=N/c3ccc(S(=O)(=O)N=C(N)N)cc3)c(=O)c2c1
InChIKey: YFKZMMQAYPXJAI-ZVBGSRNCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human carbonic anhydrase II
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 384.42, ALogP 1.81, HBA 5, HBD 2, PSA 141.11, QED 0.52
Compound (SMILES): OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: WQZGKKKJIJFFOK-PQMKYFCFSA-N
Target: CD209 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NNX6
Assay: Inhibition of binding of trimannoside containing horseradish peroxidase to DC-SIGN carbohydrate binding domain (unknown origin) expressed in Escherichia coli preincubated for 1 hr followed by TMB substrate addition measured after 30 mins by ELISA
Measurement: IC50 = 6400000 nM (pChEMBL 2.190000057220459)
Descriptors: MW 180.16, ALogP -3.22, HBA 6, HBD 5, PSA 110.38, QED 0.29
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3cccnc3)sc2-n2cncn2)c1
InChIKey: ZNFMHXOUXUCSJG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241,385 from human adenosine A2a receptors transfected in HEK 293 cells
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 345.39, ALogP 3.4, HBA 8, HBD 1, PSA 92.31, QED 0.61
Compound (SMILES): COc1cccc2c1C13CCN(CC4CC4)C(C2)[C@]1(OCCCc1ccccc1)CCC(=O)C3
InChIKey: UFAUQZKEVAHHCZ-ACZHUXRJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 459.63, ALogP 5.11, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Oc3ccc(Cl)cc3[C@H]2O1
InChIKey: RHPCETHLGGFAQB-MQSINFNDSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of [3H]rauwolscine binding to Alpha-2C adrenergic receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 329.83, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CN(C)C[C@@H]1CC2c3ccccc3Oc3ccc(Br)cc3[C@H]2O1
InChIKey: FXHLGRYCQSRFHY-SHZHJNINSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 374.28, ALogP 4.73, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): Cc1cc(-c2ccccc2)c2c(n1)[C@@H]1Oc3c(O)ccc4c3C13CCN(CC1CC1)C(C4)[C@]3(O)C2
InChIKey: PGZYSMSBROYGAI-FKKYHJNPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 466.58, ALogP 4.46, HBA 5, HBD 2, PSA 65.82, QED 0.6
Compound (SMILES): Nc1ncccc1OCc1ccccc1
InChIKey: NMCBWICNRJLKKM-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of hydrolase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE assessed as LTB4 formation by tandem quadrupole mass spectrometry
Measurement: IC50 = 619000 nM (pChEMBL 3.2100000381469727)
Descriptors: MW 200.24, ALogP 2.24, HBA 3, HBD 1, PSA 48.14, QED 0.83
Compound (SMILES): CCN(CC)CCCC(C)Nc1nccc(NCc2ccc(Cl)cc2Cl)n1
InChIKey: STXUPEUBCKDDQA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory concentration against human C-C chemokine receptor type 4
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 410.39, ALogP 5.32, HBA 5, HBD 2, PSA 53.08, QED 0.53
Compound (SMILES): CCc1cc(/C=N/CC/N=C/c2cc(CC)sc2S)c(S)s1
InChIKey: VVEQTEZYLMMYBK-BEQMOXJMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit 3' processing of soluble mutant (F185K, C280S) of wild type Human immunodeficiency virus-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.62, ALogP 5.05, HBA 6, HBD 2, PSA 24.72, QED 0.39
Compound (SMILES): Cn1nnnc1-c1cc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: DRZLAUYXLXUZDX-BCQCSXDESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of eotaxin-induced chemotaxis of human eosinophils
Measurement: IC50 = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 587.71, ALogP 3.84, HBA 10, HBD 2, PSA 131.57, QED 0.32
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccccc2)cc1
InChIKey: KBXHBLXYBPVCLB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human Peroxisome proliferator activated receptor gamma
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 456.54, ALogP 5.36, HBA 5, HBD 1, PSA 75.8, QED 0.33
Compound (SMILES): CC(=O)c1cc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)ccc1F
InChIKey: XXFNYXARXWCONM-BCQCSXDESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of eotaxin-induced chemotaxis of human eosinophils
Measurement: IC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 483.6, ALogP 5.8, HBA 3, HBD 2, PSA 61.44, QED 0.49
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccc(SC)cc2)cc1
InChIKey: VBCBQYQOZQQZBS-CPNJWEJPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory constant against reuptake of [3H]NE at norepinephrine transporter of rat parietal-occipital cortex
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 405.56, ALogP 5.11, HBA 4, HBD 0, PSA 29.54, QED 0.52
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1cc(F)ccc1F
InChIKey: CVLOIUCUIFORKL-YIXHJXPBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory constant against reuptake of [3H]NE at norepinephrine transporter of rat parietal-occipital cortex
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 343.37, ALogP 2.9, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1c(F)cccc1F
InChIKey: KZRDLTJSEXNPFZ-UUILKARUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory constant against reuptake of [3H]NE at norepinephrine transporter of rat parietal-occipital cortex
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 343.37, ALogP 2.9, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: FYBQSBASELLFTJ-IGBKUBFESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity towards human Melanocortin 1 Receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 637.61, ALogP 4.06, HBA 4, HBD 5, PSA 140.41, QED 0.11
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccc(F)cc2)cc1
InChIKey: QXBQXYGCASROIC-LDADJPATSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory constant against reuptake of [3H]NE at norepinephrine transporter of rat parietal-occipital cortex
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 377.46, ALogP 4.53, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): C=CCN1CCC23c4c5ccc(O)c4O[C@@]2(C)c2[nH]c4ccccc4c2C[C@@]3(OCC)C1C5
InChIKey: DGQGMYGYVZPSDF-AMLGIXIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 442.56, ALogP 4.57, HBA 4, HBD 2, PSA 57.72, QED 0.58
Compound (SMILES): FC(F)(F)c1cccc(-c2csc(C3COc4ccccc4O3)n2)c1
InChIKey: FPXQYPGVDNEQKU-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Binding affinity against caspase-3 expressed in Escherichia coli. BL21(DE3) by fluorometric assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 363.36, ALogP 5.34, HBA 4, HBD 0, PSA 31.35, QED 0.62
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cc(OCc3ccccc3F)cc(OCc3ccccc3F)c2)nc1
InChIKey: CHDHWRIOEXFMNA-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of RAR beta (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 490.46, ALogP 5.47, HBA 5, HBD 2, PSA 97.75, QED 0.32
Compound (SMILES): CN(C)c1nc(NC2CCC(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: LDCMGLYXOOMRFQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against constitutively activated human Alpha-2A adrenergic receptor transiently expressed in COS-1 cells using [3H]MK-912
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 588.45, ALogP 5.06, HBA 7, HBD 2, PSA 96.45, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: GVPVGDSXVWSVRJ-IDYPCJJGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity towards human Melanocortin 1 Receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 618.78, ALogP 3.91, HBA 4, HBD 5, PSA 140.41, QED 0.09
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Br)cc4)cc2C[C@@]3(O)C1C5
InChIKey: VFSKBAPCGVOKRI-RFTKNZGOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 491.39, ALogP 4.14, HBA 5, HBD 2, PSA 65.82, QED 0.54
Compound (SMILES): CCCCCCOc1cccc2c1C13CCN(CC4CC4)C(C2)[C@]1(OC)CCC(=O)C3
InChIKey: OLILNRMPURWOJW-CQSBDTAJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 425.61, ALogP 5.06, HBA 4, HBD 0, PSA 38.77, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: PALXFDQOOVCVKL-FNTODRPOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity towards human Melanocortin 1 Receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 630.79, ALogP 4.49, HBA 4, HBD 5, PSA 140.41, QED 0.08
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccsc2)s1
InChIKey: CBNNPWOODQAMIN-MDWZMJQESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory constant against reuptake of [3H]NE at norepinephrine transporter of rat parietal-occipital cortex
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 371.53, ALogP 4.52, HBA 5, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1ccccc1
InChIKey: DCZXCMQWAVEQGA-OQLLNIDSSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory constant against reuptake of [3H]NE at norepinephrine transporter of rat parietal-occipital cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.39, ALogP 2.62, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VQAYFKKCNSOZKM-IOSLPCCCSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.27, ALogP -1.52, HBA 9, HBD 4, PSA 125.55, QED 0.53
Compound (SMILES): N/C(S)=N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: HSDCBIHJEGDMDO-BJMVGYQFSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 224.25, ALogP 1.17, HBA 4, HBD 2, PSA 93.88, QED 0.27
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccc(Cl)cc1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: IARGQFSHIKWWJL-FGUUHEIUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity towards human Melanocortin 1 Receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 603.17, ALogP 3.41, HBA 4, HBD 5, PSA 140.41, QED 0.12
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1ccsc1
InChIKey: YYARMPHGHWVBMX-YIXHJXPBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory constant for [3H]NE reuptake at norepinephrine transporter of rat parietal-occipital cortex
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 313.42, ALogP 2.68, HBA 4, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)Nc1ccccc1
InChIKey: UOJFPIZQZJLCAX-FRDKBHKLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity towards human Melanocortin 1 Receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 593.73, ALogP 3.56, HBA 4, HBD 6, PSA 156.2, QED 0.08
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YRFQIOJJXMEZGA-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 391.82, ALogP 0.7, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): COc1c(C(N)=O)ccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3
InChIKey: AIBFBJNNRKSGIA-ZPMCFJSWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against Opioid receptor kappa 1 expressed in CHO cells using [3H]U-69593 as radioligand
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 384.48, ALogP 1.56, HBA 5, HBD 2, PSA 92.86, QED 0.82
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1
InChIKey: SCVIEONTACSLJA-YGCRUXFTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel by electrophysiology
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.45, ALogP 5.86, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)ncc4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: GPGRMDVWLCPNDV-HSVKNGHNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.54, ALogP 3.55, HBA 6, HBD 2, PSA 78.71, QED 0.63
Compound (SMILES): N#CNc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4[nH]cnc4c3)n2)cc1NC#N
InChIKey: QXAJGNKSKVWFIR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against Cyclin dependent kinase 4
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 450.39, ALogP 4.64, HBA 9, HBD 5, PSA 150.16, QED 0.21
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1ccc(F)c(F)c1
InChIKey: UTQPBMLKMUMNAY-YIXHJXPBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory constant against reuptake of [3H]NE at norepinephrine transporter of rat parietal-occipital cortex
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 343.37, ALogP 2.9, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCCc1ccccc1
InChIKey: ZGVLDIRBQNHSND-DUQIMVFOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity towards human Melanocortin 1 Receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 621.79, ALogP 3.28, HBA 4, HBD 6, PSA 156.2, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCc1ccccc1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: OUGAQGKWPVGZIP-NGDRWEMDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity towards human Melanocortin 3 Receptor
Measurement: Ki = 4861 nM (pChEMBL 5.309999942779541)
Descriptors: MW 582.75, ALogP 3.14, HBA 4, HBD 5, PSA 140.41, QED 0.11
Compound (SMILES): C=CCN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)C1C5
InChIKey: GIOSDNMGKPCMPH-AMLGIXIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 472.97, ALogP 4.58, HBA 5, HBD 2, PSA 65.82, QED 0.55
Compound (SMILES): CO[C@@]12CCC(=O)CC13CCN(CC1CC1)C2Cc1cccc(OCCCc2ccccc2)c13
InChIKey: OBULLBFJGRCFDN-ACZHUXRJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 459.63, ALogP 5.11, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1ccc(C)c(F)c1
InChIKey: LSHYSRPXQSYQAD-PJQLUOCWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory constant against reuptake of [3H]NE at norepinephrine transporter of rat parietal-occipital cortex
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 339.41, ALogP 3.07, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CN(C)c1nc(NC2CCC(CNS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: GPEOXJGBWGMANI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against constitutively activated human Alpha-2A adrenergic receptor transiently expressed in COS-1 cells using [3H]MK-912
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 602.48, ALogP 5.31, HBA 7, HBD 2, PSA 96.45, QED 0.36
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3[nH]cnc3c2)nc1Nc1ccccc1Cl
InChIKey: UEYQVGAFBVFHAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against Cyclin dependent kinase 4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.78, ALogP 5.51, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2cccc(OC)c2)cc1
InChIKey: WZOWKFNPGXEKBJ-XDHOZWIPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory constant against reuptake of [3H]NE at norepinephrine transporter of rat parietal-occipital cortex
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 389.5, ALogP 4.4, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: DZEMZHXEKMDTDY-CDSZWMAJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity towards human Melanocortin 1 Receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 618.78, ALogP 3.91, HBA 4, HBD 5, PSA 140.41, QED 0.09
Compound (SMILES): O=S(=O)(NC1CCC(Nc2ncc3ccccc3n2)CC1)c1ccc(Br)cc1OC(F)(F)F
InChIKey: JJQLRTKUCLCIPR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against constitutively activated human Alpha-2A adrenergic receptor transiently expressed in COS-1 cells using [3H]MK-912
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 545.38, ALogP 4.99, HBA 6, HBD 2, PSA 93.21, QED 0.45
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2cccc(F)c2)cc1
InChIKey: KKOXQJPACFVBPZ-WOJGMQOQSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory constant against reuptake of [3H]NE at norepinephrine transporter of rat parietal-occipital cortex
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.46, ALogP 4.53, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3
InChIKey: RYIDHLJADOKWFM-MAODMQOUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against Opioid receptor kappa 1 expressed in CHO cells using [3H]U-69593 as radioligand
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 370.45, ALogP 1.25, HBA 5, HBD 3, PSA 103.86, QED 0.74
Compound (SMILES): NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)CCC(=O)C3
InChIKey: SIIKUSQIIPEOEA-ZPMCFJSWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against Opioid receptor kappa 1 expressed in CHO cells using [3H]U-69593 as radioligand
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 384.48, ALogP 1.64, HBA 5, HBD 3, PSA 103.86, QED 0.74
Compound (SMILES): CN(C)c1nc(NCC2CCC(CNS(C)(=O)=O)CC2)nc2ccccc12
InChIKey: XPKLCTLEXRSJEM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against constitutively activated human Alpha-2A adrenergic receptor transiently expressed in COS-1 cells using [3H]MK-912
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 391.54, ALogP 2.46, HBA 6, HBD 2, PSA 87.22, QED 0.75
Compound (SMILES): CN(C)c1nc(NCC2CCC(CNS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: NWUCPBLQECHRFK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human wild type Melanin concentrating hormone receptor 1 induced calcium flux stably expressed in HEK293 cells (n=6)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 616.5, ALogP 5.55, HBA 7, HBD 2, PSA 96.45, QED 0.33
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: NDZYPHLNJZSQJY-QNWVGRARSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 486.66, ALogP 5.43, HBA 5, HBD 2, PSA 74.33, QED 0.51
Compound (SMILES): Cc1nc(-c2ccccc2)c2c(n1)[C@@H]1Oc3c(O)ccc4c3C13CCN(CC1CC1)C(C4)[C@]3(O)C2
InChIKey: ZNRRBJWDMTUOSW-QMIJBIIGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 467.57, ALogP 3.86, HBA 6, HBD 2, PSA 78.71, QED 0.61
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)C1C5
InChIKey: YMQBQNZSHDBDTL-RFTKNZGOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 446.93, ALogP 4.03, HBA 5, HBD 2, PSA 65.82, QED 0.59
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC4c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GAIXIJBBHRACLL-UIKOTCIDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 383.41, ALogP 0.41, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc(Br)cc2)nc1Nc1ccc2[nH]cnc2c1
InChIKey: LSGWJMLNFPIPPC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against Cyclin dependent kinase 4
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 449.23, ALogP 5.62, HBA 5, HBD 3, PSA 78.52, QED 0.38
Compound (SMILES): CCCCS(=O)(=O)NCC1CCC(CNc2nc(N(C)C)c3ccccc3n2)CC1
InChIKey: RCMYMJSBSVKJNP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against constitutively activated human Alpha-2A adrenergic receptor transiently expressed in COS-1 cells using [3H]MK-912
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 433.62, ALogP 3.63, HBA 6, HBD 2, PSA 87.22, QED 0.59
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccc2c(c1)OCO2)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: OYRRSSXMTFYBBG-PKTNWEFCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity towards human Melanocortin 1 Receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 612.73, ALogP 2.48, HBA 6, HBD 5, PSA 158.87, QED 0.11
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1cccs1
InChIKey: BQXUWFSQKDGWLS-UUILKARUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory constant against reuptake of [3H]NE at norepinephrine transporter of rat parietal-occipital cortex
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.42, ALogP 2.68, HBA 4, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): N#Cc1ccc(Cn2cncc2Cn2ccc3c(C#N)c(-c4cccc5ccccc45)ccc32)cc1
InChIKey: GGWAFGGYEHLURM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 463.54, ALogP 6.5, HBA 5, HBD 0, PSA 70.33, QED 0.29
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccnc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OGGGQWLDZCHKIQ-XNIJJKJLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 358.36, ALogP -0.56, HBA 10, HBD 4, PSA 138.44, QED 0.47
Compound (SMILES): O=S(=O)(NCC1CCC(CNc2ncc3ccccc3n2)CC1)c1ccc(Br)cc1OC(F)(F)F
InChIKey: BKDDSROSFZKQTN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against constitutively activated human Alpha-2A adrenergic receptor transiently expressed in COS-1 cells using [3H]MK-912
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 573.44, ALogP 5.49, HBA 6, HBD 2, PSA 93.21, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)[C@@H]2C[C@@H](Cc3ccccc3)CN2C(=O)[C@H](CCCN=C(N)N)NC(=O)Cc2cccc3ccccc23)cc1
InChIKey: XUHDGXDWGSYURV-AFAVSPFMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity towards human Melanocortin 1 Receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 648.81, ALogP 3.71, HBA 5, HBD 4, PSA 152.14, QED 0.09
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc4[nH]cnc4c3)ncc2C(F)(F)F)cc1
InChIKey: VMXUAXSUFHWVMR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against Cyclin dependent kinase 4
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 400.36, ALogP 4.87, HBA 6, HBD 3, PSA 87.75, QED 0.44