lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCOC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: ORGCLDPWGSBROP-MOGJOVFKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 397.9, ALogP 1.05, HBA 5, HBD 3, PSA 104.89, QED 0.69
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCNC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: PDBOBCQOPOZLQD-MOGJOVFKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 396.92, ALogP 0.62, HBA 5, HBD 4, PSA 107.69, QED 0.58
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: KAIIRVGDODTOSQ-MOGJOVFKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 381.9, ALogP 1.81, HBA 4, HBD 3, PSA 95.66, QED 0.72
Compound (SMILES): COc1cc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O
InChIKey: PEXVMHLARUAHNC-KAJCPDDVSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 364.25, ALogP 0.37, HBA 8, HBD 5, PSA 193.45, QED 0.24
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(OCC(=O)O)cc1)C(=O)O
InChIKey: BGOFVWMHMQISHB-NKUHCKNESA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity against rat mGlu4 S160A mutant
Measurement: EC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 347.26, ALogP 0.21, HBA 6, HBD 5, PSA 167.38, QED 0.39
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: ABUAEJMNHRQEPP-QSCLJHCWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 704.96, ALogP 6.93, HBA 8, HBD 3, PSA 125.55, QED 0.11
Compound (SMILES): CC[C@@H](CC[C@H](CC)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)NC(=O)OCc1cncs1
InChIKey: RXURCMJQURPYAA-JTAQYXEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 580.82, ALogP 5.27, HBA 8, HBD 3, PSA 125.55, QED 0.26
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: ABUAEJMNHRQEPP-NGCAANIMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 704.96, ALogP 6.93, HBA 8, HBD 3, PSA 125.55, QED 0.11
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N(CCCCN(Cc2ccccc2)C(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: HOCVGRINDQNQSX-XIFFEERXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 704.96, ALogP 7.54, HBA 8, HBD 1, PSA 107.97, QED 0.11
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CCN(Cc2ccccc2)C(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: BVNBEUVSHPWWQG-PPTMTGTBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 690.94, ALogP 6.85, HBA 8, HBD 2, PSA 116.76, QED 0.13
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CCN(Cc2ccccc2)C(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: BIJHYGNWGXBYFX-LDNVYYCDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 762.01, ALogP 5.91, HBA 10, HBD 2, PSA 129.23, QED 0.13
Compound (SMILES): CC(C)CN(CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)[C@H](CCN1CCOCC1)NC(=O)N(C)Cc1csc(C(C)C)n1
InChIKey: AUEWZJYNVLYDFR-PPTMTGTBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 728, ALogP 5.37, HBA 10, HBD 2, PSA 129.23, QED 0.18
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
InChIKey: KJFJLGNTFRFOMY-CHQNGUEUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 676.91, ALogP 6.15, HBA 8, HBD 3, PSA 125.55, QED 0.14
Compound (SMILES): CCCS(=O)(=O)N1CCC(c2ccccc2)([C@H](C)NC(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: GTCKEOBLPDFXJN-KRWDZBQOSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 483.46, ALogP 4.89, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@@H]3[C@H](C2)[C@@]3(CNC(=O)c2ccc(Cl)cc2Cl)c2ccccn2)c1
InChIKey: RHVXEPUOLMPDCV-YPGOJHLTSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 506.42, ALogP 2.74, HBA 6, HBD 1, PSA 97.19, QED 0.55
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@@H]3[C@H](C2)[C@@]3(CNC(=O)c2ccccc2C(F)(F)F)c2ccccn2)c1
InChIKey: SACAPSNGZVETHL-OEWRPIJISA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 505.52, ALogP 2.45, HBA 6, HBD 1, PSA 97.19, QED 0.56
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@@H]3[C@H](C2)[C@@]3(CNC(=O)c2ccccc2C(F)(F)F)CC2CC2)c1
InChIKey: XDYVFXBZMZMEHY-RMFSNUHRSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 482.53, ALogP 2.91, HBA 5, HBD 1, PSA 84.3, QED 0.66
Compound (SMILES): Cl.O=C1N[C@H](C(=O)O)Cc2cn(cn2)C/C=C/COc2ccc(Cl)c1c2
InChIKey: HTGQYRRHOSKREA-NLWFPOLBSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 361.79, ALogP 1.91, HBA 5, HBD 2, PSA 93.45, QED 0.76
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccccc1)c1ccc(C(=O)O)cc1.Cl
InChIKey: FMJSLPJYTAKVLJ-CQVJSGDESA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 receptor expressed in HEK293 cell membranes after 90 mins by topcount scintillation counting analysis
Measurement: Ki > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 396.49, ALogP 3.5, HBA 4, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): Cc1ccc(C)c(NC(=O)CNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1
InChIKey: NOEHWVSISATFED-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Mus musculus
UniProt: P24823
Assay: Inhibition of mouse EAP using p-nitrophenyl phosphate as substrate after 30 mins by chemiluminescence assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 375.41, ALogP 1.65, HBA 5, HBD 3, PSA 121.27, QED 0.63
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: HYMRCMPXDULDOD-PUCLRWMGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 705.95, ALogP 5.63, HBA 9, HBD 4, PSA 151.57, QED 0.1
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: ZCIGNRJZKPOIKD-KIGLDFBWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 776.04, ALogP 6, HBA 10, HBD 3, PSA 138.02, QED 0.11
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: DKJJHJFCGCQNOZ-MCQSSSDPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 757, ALogP 6.25, HBA 10, HBD 3, PSA 143.37, QED 0.1
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: MNHOXZBSLMSIDR-QYDYLWNGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 692.91, ALogP 5.27, HBA 9, HBD 4, PSA 145.78, QED 0.12
Compound (SMILES): CC(=O)NCC[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)N[C@@H](CC[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIKey: KBZPKTMYSVUUNF-JHFJJOSTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 747.99, ALogP 5.8, HBA 9, HBD 4, PSA 154.65, QED 0.09
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: SBBZCSSPXOWAMS-RRURFNPQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 742.97, ALogP 6.24, HBA 9, HBD 4, PSA 154.23, QED 0.08
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2cc(C(=O)NC(CC)c3ccccc3)ccc2n1OC
InChIKey: WBYXTLLOSMQQLU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 receptor expressed in CHO cells measured after overnight incubation by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.69, ALogP 7.49, HBA 4, HBD 2, PSA 80.56, QED 0.18
Compound (SMILES): CCCc1nn2ccc(C(=O)NC(CC)c3ccccc3)cc2c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: SXSCBQOACQHSSW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 receptor expressed in CHO cells measured after overnight incubation by luciferase reporter gene assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 531.66, ALogP 7.12, HBA 4, HBD 2, PSA 83.7, QED 0.2
Compound (SMILES): CCCc1nn2ccc(-c3nc4ccccc4n3CCC)cc2c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: MQQYKWVMSLKOLR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 receptor expressed in CHO cells measured after overnight incubation by luciferase reporter gene assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 528.66, ALogP 7.67, HBA 5, HBD 1, PSA 72.42, QED 0.21
Compound (SMILES): CCCc1nn2ccc(-c3nc4ccccc4n3CCC)cc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QQDQFMDOSNUTKL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 receptor expressed in CHO cells measured after overnight incubation by luciferase reporter gene assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 552.69, ALogP 7.15, HBA 7, HBD 1, PSA 89.58, QED 0.21
Compound (SMILES): CCCn1nc2ccc(C(=O)NC(CC)c3ccccc3)cc2c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: HXPLAMBXLGASEL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma expressed in CV-1 cells by reporter gene assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 531.66, ALogP 7.28, HBA 4, HBD 2, PSA 84.22, QED 0.2
Compound (SMILES): CCCc1nn2ccc(C(=O)NC(CC)c3ccccc3)cc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NYTRIMDNZMDDMC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha expressed in CV-1 cells by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.69, ALogP 6.61, HBA 6, HBD 2, PSA 100.86, QED 0.2
Compound (SMILES): CCCCn1c(-c2ccc3nn(CCC)c(Cc4ccc(-c5ccccc5C(=O)O)cc4)c3c2)nc2ccccc21
InChIKey: GNXIZFQKYVDFSR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 receptor expressed in CHO cells measured after overnight incubation by luciferase reporter gene assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 542.68, ALogP 8.22, HBA 5, HBD 1, PSA 72.94, QED 0.19
Compound (SMILES): CCCCn1c(-c2ccc3nn(CCC)c(Cc4ccc(-c5ccccc5-c5nn[nH]n5)cc4)c3c2)nc2ccccc21
InChIKey: XRXMDDDFTLKJHL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma expressed in CV-1 cells by reporter gene assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 566.71, ALogP 7.7, HBA 7, HBD 1, PSA 90.1, QED 0.18
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccc(I)cc1)CC2
InChIKey: DMOZXVVVBNCPLW-PKLMIRHRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from low-affinity state of human dopamine D2S receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 395.24, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1cccc(I)c1)CC2
InChIKey: YQZZGWRXVUXVCC-PKLMIRHRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from low-affinity state of human dopamine D2S receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 395.24, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1I)CC2
InChIKey: HFCWEPPDBZXYEG-XFULWGLBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 395.24, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CN1CCN(c3ccc(I)cc3)CC1)CC2
InChIKey: FVHZJJVJUCEXMZ-FSRHSHDFSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 450.32, ALogP 3.51, HBA 4, HBD 1, PSA 35.94, QED 0.73
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCCN1CCN(c3ccc(I)cc3)CC1)CC2
InChIKey: YNLXAVVGSZRKMZ-ZMBIFBSDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from low-affinity state of human dopamine D2S receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 493.39, ALogP 3.1, HBA 5, HBD 2, PSA 47.97, QED 0.48
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccc(OCCCCF)cc1)CC2
InChIKey: KUVBELKHWOCLLE-VEIFNGETSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from low-affinity state of human dopamine D2S receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 92.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 359.44, ALogP 4, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1OCCCCF)CC2
InChIKey: VVDXCOWMJWSXIU-FSRHSHDFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 359.44, ALogP 4, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CN1CCN(c3ccc(OCCF)cc3)CC1)CC2
InChIKey: UDGXPUPRQPDOED-ZMBIFBSDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 386.47, ALogP 3.26, HBA 5, HBD 1, PSA 45.17, QED 0.83
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCCN1CCN(c3ccc(OCCF)cc3)CC1)CC2
InChIKey: RZVJHWFWMXWRBD-GNAFDRTKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from low-affinity state of human dopamine D2S receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 429.54, ALogP 2.85, HBA 6, HBD 2, PSA 57.2, QED 0.6
Compound (SMILES): CCCCCCNC[C@H]1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: GCAJXYRTVDUMNQ-XFULWGLBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 263.38, ALogP 3.26, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): CCCCCCc1cc2ccc(Cl)cc2n1C(=O)CC(C)CC(=O)O
InChIKey: HIVUMAXJGBETMO-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins prior to 5-oxo-ETE induction by spectrofluorometric analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 363.88, ALogP 5.56, HBA 3, HBD 1, PSA 59.3, QED 0.59
Compound (SMILES): CCCCCCc1c(C(=O)CC(C)CC(=O)O)c2cc(Cl)ccc2n1C
InChIKey: XDSPQHGHALVRAI-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins prior to 5-oxo-ETE induction by spectrofluorometric analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 377.91, ALogP 5.64, HBA 3, HBD 1, PSA 59.3, QED 0.43
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H](NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCNCC2)cc1
InChIKey: XYIZTXDBTWCXGG-GGAORHGYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 500.64, ALogP 1.08, HBA 6, HBD 7, PSA 169.43, QED 0.17
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C(CCC2CCNCC2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: QFGNPOOZZWIFBN-XMMISQBUSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Competitive inhibition of human APC using S-2366 as substrate
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 528.7, ALogP 1.86, HBA 6, HBD 7, PSA 169.43, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: DEEHPLDVAKJVIC-RPWUZVMVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 523.63, ALogP 2.03, HBA 6, HBD 7, PSA 177.63, QED 0.16
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: CHAFCBBAYJKFNL-RPWUZVMVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 522.65, ALogP 1.91, HBA 6, HBD 7, PSA 183.42, QED 0.12
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C(Cc2ccc(CN)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: WQCBMVXDJHPOBD-IKOFQBKESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 536.68, ALogP 1.79, HBA 6, HBD 7, PSA 183.42, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](CC1CCCCC1)NCCC(=O)O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: HBSORMIZGCNHGO-LEWJYISDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 530.67, ALogP 0.74, HBA 6, HBD 9, PSA 219.3, QED 0.08
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4[nH]3)cc2)cc1
InChIKey: SEDLGOVEDWWLEJ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured rhodanese refolding by measuring reduction in thiocyanate production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 532.65, ALogP 5.45, HBA 5, HBD 3, PSA 121.02, QED 0.26
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1c1ccc(O)cc1
InChIKey: YZVUEWHNJVXMMY-ZSOIEALJSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured rhodanese refolding by measuring reduction in thiocyanate production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 345.4, ALogP 3.21, HBA 6, HBD 3, PSA 81, QED 0.44
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: AFQFTGMILSTZMM-IZZDOVSWSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 362.34, ALogP 4.34, HBA 5, HBD 1, PSA 102.45, QED 0.3
Compound (SMILES): O=C(O)c1cccc2c1NC(c1ccc(O)c([N+](=O)[O-])c1)C1CC=CC21
InChIKey: GQCJWYDFODGKMZ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.35, ALogP 3.83, HBA 5, HBD 3, PSA 112.7, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(O)c(O)c1
InChIKey: CUEWOYAEVHHUTJ-XVNBXDOJSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured rhodanese refolding by measuring reduction in thiocyanate production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 285.25, ALogP 2.9, HBA 5, HBD 2, PSA 100.67, QED 0.3
Compound (SMILES): Nc1ccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIKey: JOZNTJPBSFTJGV-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 299.36, ALogP 3.55, HBA 6, HBD 4, PSA 91.4, QED 0.44
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ccncc2)c(O)c2ccccc21
InChIKey: CBGWCLUHHSTLLQ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 295.3, ALogP 1.89, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): COC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)NC3=O)o2)cc1
InChIKey: YFJDSQQSNYMVOP-MDWZMJQESA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.4, ALogP 3.22, HBA 6, HBD 1, PSA 68.54, QED 0.52
Compound (SMILES): O=c1c([N+](=O)[O-])c(Cl)c2ccccc2n1Cc1ccccc1
InChIKey: LPQZIJMSKXXKMU-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 314.73, ALogP 3.61, HBA 4, HBD 0, PSA 65.14, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: CXQWHHBXWSSEMB-MDZDMXLPSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 323.37, ALogP 4.49, HBA 4, HBD 1, PSA 59.31, QED 0.56
Compound (SMILES): COc1cccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(O)cc3)C2=O)c1
InChIKey: XZEKMADIXHRQMG-SFQUDFHCSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 414.51, ALogP 3.63, HBA 6, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): CNC(=O)Oc1c(Br)cc2sc(=O)oc2c1Br
InChIKey: CBMKMDVBNRIOAA-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 383.02, ALogP 3.1, HBA 5, HBD 1, PSA 68.54, QED 0.82
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIKey: LWFHKGBDMPFXCS-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 417.38, ALogP 3.35, HBA 6, HBD 2, PSA 129.85, QED 0.28
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(O)c3ncccc23)cc1
InChIKey: OCXFJDVCUIFSSJ-RGVLZGJSSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 321.34, ALogP 2.71, HBA 5, HBD 2, PSA 83.81, QED 0.57
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1
InChIKey: QHXBWJSQXSYAGG-VIFPVBQESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R117
Assay: Inhibition of Tyk2 in mouse BA/F3 cells expressing TEL-Tyk2 assessed as inhibition of STAT5 phosphorylation by Western blotting analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 353.37, ALogP 2.54, HBA 8, HBD 3, PSA 109.23, QED 0.51
Compound (SMILES): O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: GXWFDGFJGOZXQP-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured rhodanese refolding by measuring reduction in thiocyanate production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 376.37, ALogP 3.51, HBA 5, HBD 3, PSA 113.37, QED 0.48
Compound (SMILES): COc1cc(/C=C2/C(=N)N3N=C(CC(C)C)SC3=NC2=O)ccc1OC(=O)c1ccc(F)cc1
InChIKey: COOCSPBMPYAJRR-XSBGCYDXSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 480.52, ALogP 4.72, HBA 7, HBD 1, PSA 104.41, QED 0.36
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3cc(F)cc(F)c3[nH]2)c2ccc(Cl)cn2)c1
InChIKey: GQXQRBDIIIITDT-HHHXNRCGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 594.92, ALogP 7.86, HBA 4, HBD 2, PSA 62.83, QED 0.17
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3cc(F)ccc3[nH]2)c2ccc(Cl)cn2)c1
InChIKey: CLGKMSSPTGEPGJ-HHHXNRCGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 576.93, ALogP 7.72, HBA 4, HBD 2, PSA 62.83, QED 0.18
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3ccccc3[nH]2)c2ccc(Cl)cn2)c1
InChIKey: VOCAUMUELJMEHG-HHHXNRCGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 558.94, ALogP 7.59, HBA 4, HBD 2, PSA 62.83, QED 0.18
Compound (SMILES): Cc1sc(N[C@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)nc1C(F)(F)F
InChIKey: VXVXUOCSXHINSV-XMMPIXPASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 607.95, ALogP 8.49, HBA 5, HBD 1, PSA 47.04, QED 0.19
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc(C(F)(F)F)cs2)c2ccc(Cl)cn2)c1
InChIKey: CEQKVTUACFLLOZ-HSZRJFAPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 593.93, ALogP 8.18, HBA 5, HBD 1, PSA 47.04, QED 0.2
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc(C(F)(F)F)c(Br)s2)c2ccc(Cl)cn2)c1
InChIKey: PIRBVHZKYOUJCV-HSZRJFAPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 672.82, ALogP 8.95, HBA 5, HBD 1, PSA 47.04, QED 0.18
Compound (SMILES): c1ccc2c(c1)c(OCC1CCCCC1)nn2CC1CCCCC1
InChIKey: AVHMZIMFLFDTIN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 326.48, ALogP 5.58, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): COc1ccc(COc2nn(CCN(C(C)C)C(C)C)c3ccccc23)cc1
InChIKey: CTXLHWVBEFYFSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 381.52, ALogP 4.74, HBA 5, HBD 0, PSA 39.52, QED 0.54
Compound (SMILES): COc1ccc(COc2nn(Cc3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: GSTMDKTUYLEMNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 374.44, ALogP 4.68, HBA 5, HBD 0, PSA 45.51, QED 0.47
Compound (SMILES): CC(C)N(CCn1nc(OCc2cccc3ccccc23)c2ccccc21)C(C)C
InChIKey: VPCGQGULMIQIPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 401.55, ALogP 5.89, HBA 4, HBD 0, PSA 30.29, QED 0.37
Compound (SMILES): c1ccc2c(COc3nn(CCN4CCCC4)c4ccccc34)cccc2c1
InChIKey: CPGYXRHSZAOFEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 371.48, ALogP 4.86, HBA 4, HBD 0, PSA 30.29, QED 0.48
Compound (SMILES): c1ccc2c(COc3nn(CCN4CCCCC4)c4ccccc34)cccc2c1
InChIKey: JUBZXUXHZDJSBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 385.51, ALogP 5.25, HBA 4, HBD 0, PSA 30.29, QED 0.45
Compound (SMILES): c1ccc2cc(COc3nn(CCN4CCCCC4)c4ccccc34)ccc2c1
InChIKey: XGSMKAMHMWHCFH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 385.51, ALogP 5.25, HBA 4, HBD 0, PSA 30.29, QED 0.45
Compound (SMILES): CCCCCOc1nn(CCCCC)c2ccc([N+](=O)[O-])cc12
InChIKey: BYEHLGQTZYKVFJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 319.41, ALogP 4.7, HBA 5, HBD 0, PSA 70.19, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCC1CCCCC1)nn2Cc1ccccc1
InChIKey: VLMJWSVJQMZYSE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 365.43, ALogP 4.95, HBA 5, HBD 0, PSA 70.19, QED 0.46
Compound (SMILES): CCCCCn1nc(OCc2ccc(OC)cc2)c2cc([N+](=O)[O-])ccc21
InChIKey: FZCLGOSOJHUUST-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 369.42, ALogP 4.72, HBA 6, HBD 0, PSA 79.42, QED 0.31
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCc1cccc3ccccc13)nn2CCN1CCCC1
InChIKey: WIAPWRWFWPMXNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 416.48, ALogP 4.77, HBA 6, HBD 0, PSA 73.43, QED 0.32
Compound (SMILES): CCCCCn1nc(OCc2ccc3ccccc3c2)c2cc([N+](=O)[O-])ccc21
InChIKey: NVAPCERQXKPLTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 389.46, ALogP 5.87, HBA 5, HBD 0, PSA 70.19, QED 0.21
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2CCN1CCCCC1
InChIKey: MSONOJVDYMPNLV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 430.51, ALogP 5.16, HBA 6, HBD 0, PSA 73.43, QED 0.3
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2CCN1CCOCC1
InChIKey: UPOOBDMZXYSRQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 432.48, ALogP 4.01, HBA 7, HBD 0, PSA 82.66, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2Cc1ccccc1
InChIKey: QTJUKEFFXJKADG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.45, ALogP 5.73, HBA 5, HBD 0, PSA 70.19, QED 0.27
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2Cc1ccc2ccccc2c1
InChIKey: JBWCNAHZWJPFEN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.51, ALogP 6.88, HBA 5, HBD 0, PSA 70.19, QED 0.2
Compound (SMILES): Nc1ccc2c(c1)c(OCc1ccccc1)nn2Cc1ccccc1
InChIKey: XBGJISBWJWTPLH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.4, ALogP 4.25, HBA 4, HBD 1, PSA 53.07, QED 0.56
Compound (SMILES): Nc1ccc2c(c1)c(OCc1cccc3ccccc13)nn2CCN1CCCC1
InChIKey: INOMZYFNGDZFSD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 386.5, ALogP 4.45, HBA 5, HBD 1, PSA 56.31, QED 0.5
Compound (SMILES): Nc1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2CCN1CCCCC1
InChIKey: BOMFDVKNDSZEQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.53, ALogP 4.84, HBA 5, HBD 1, PSA 56.31, QED 0.47
Compound (SMILES): Brc1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2CCN1CCCCC1
InChIKey: DCVSYKUPUXBFAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 464.41, ALogP 6.02, HBA 4, HBD 0, PSA 30.29, QED 0.35
Compound (SMILES): O=P(O)(O)C(O)(Cc1ccc(Cl)cc1)P(=O)(O)O
InChIKey: MLRLLSRGLQXHLC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled U5B/U5A DNA as substrate assessed as inhibition of 3'-processing reaction after 2 hrs by PAGE analysis in presence of Mg2+
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.57, ALogP 0.88, HBA 3, HBD 5, PSA 135.29, QED 0.52
Compound (SMILES): NC(Cc1ccc(Cl)c(Cl)c1)(P(=O)(O)O)P(=O)(O)O
InChIKey: RMSYQFMJHXZAPA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Non-competitive inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled U5B/U5A DNA as substrate after 1 hr by double-reciprocal plot analysis in presence of Mn2+
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 350.03, ALogP 1.5, HBA 3, HBD 5, PSA 141.08, QED 0.52
Compound (SMILES): O=P(O)(O)C(Cc1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: CBDIRNGRAGDRQA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled U5B/U5A DNA as substrate assessed as inhibition of 3'-processing reaction after 2 hrs by PAGE analysis in presence of Mg2+
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 335.02, ALogP 2.22, HBA 2, HBD 4, PSA 115.06, QED 0.63
Compound (SMILES): O=P(O)(O)C(Cc1ccc(Cl)c(Cl)c1)(Cc1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: HHRAQYLQCIWYSQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Displacement of [32P]-labeled U5B/U5A DNA from HIV-1 integrase expressed in Escherichia coli in presence of Mg2+
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 494.03, ALogP 5.14, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): COc1cc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O
InChIKey: PEXVMHLARUAHNC-KAJCPDDVSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist activity at mGlu7 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 364.25, ALogP 0.37, HBA 8, HBD 5, PSA 193.45, QED 0.24
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(OCC(=O)O)cc1)C(=O)O
InChIKey: BGOFVWMHMQISHB-NKUHCKNESA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity against rat mGlu4 S160D mutant
Measurement: EC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 347.26, ALogP 0.21, HBA 6, HBD 5, PSA 167.38, QED 0.39