lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: PRWFSBVVFNTTJQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 392.46, ALogP 5.28, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): NCCCOc1ccccc1C(=O)N(Cc1ccc(OCCCN=C(N)N)cc1)c1nc2ccc(Oc3ccc(O)cc3)cc2s1
InChIKey: BLHUKYKUAQAMCB-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Displacement of [125I]GVIA from rat brain membrane Cav2.2 after 1 hr by gamma counting method
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 640.77, ALogP 5.41, HBA 9, HBD 4, PSA 171.54, QED 0.07
Compound (SMILES): O=S(=O)(c1c(Cl)nc2sccn12)n1ccc2ncc(N3CCNCC3)cc21
InChIKey: AVOMNNXOQGDQAW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN45 cells after 1 hr
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 422.92, ALogP 2.05, HBA 9, HBD 1, PSA 84.53, QED 0.54
Compound (SMILES): Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CC2CCCCC2)c1
InChIKey: MCNQPZJFPCWMBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 382.5, ALogP 4.09, HBA 4, HBD 1, PSA 71.93, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4ccn(Cc5cccc6nonc56)c4c3)cn2)CC1
InChIKey: SKESEUVJTIJZFJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN45 cells after 1 hr
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 499.58, ALogP 5.06, HBA 9, HBD 0, PSA 104.1, QED 0.34
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(I)cc3)c2=O)c1
InChIKey: CRXUEUHJLRJWGE-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 expressed in human HL60 cells assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 489.31, ALogP 3.39, HBA 5, HBD 1, PSA 73.22, QED 0.54
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccccc3)c2=O)c1
InChIKey: QHCUAHHQVNFYCR-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 in human neutrophiles assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 363.42, ALogP 2.79, HBA 5, HBD 1, PSA 73.22, QED 0.73
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(C)cc3)c2=O)c1
InChIKey: KLJDBJOGHBERCE-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 in human neutrophiles assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 377.44, ALogP 3.1, HBA 5, HBD 1, PSA 73.22, QED 0.72
Compound (SMILES): CCc1c(Oc2cc(C)cc(C)c2)n(CC2CC=CC2)c(=O)[nH]c1=O
InChIKey: VJVSKXBFTMFEML-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 340.42, ALogP 3.47, HBA 4, HBD 1, PSA 64.09, QED 0.85
Compound (SMILES): Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2CC2CC=CC2)c1
InChIKey: RENOJQSPEKBDDG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 354.45, ALogP 4.04, HBA 4, HBD 1, PSA 64.09, QED 0.82
Compound (SMILES): Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CC2CC=CC2)c1
InChIKey: MUWAJWNBLUDFOR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 366.46, ALogP 3.47, HBA 4, HBD 1, PSA 71.93, QED 0.65
Compound (SMILES): O=C(Cc1csc(NC(=O)c2ccc(Cl)cc2)n1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: XDWOSSGQLPEBJH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 482.92, ALogP 4.52, HBA 6, HBD 2, PSA 93.09, QED 0.42
Compound (SMILES): CN1CCC(N2CCN(C(=O)Cc3csc(NC(=O)c4ccc(Cl)s4)n3)CC2)CC1
InChIKey: WNNDWCCTQMTXDK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 468.05, ALogP 2.89, HBA 7, HBD 1, PSA 68.78, QED 0.73
Compound (SMILES): CCCCNC(=O)Oc1ccc(C2=NCCO2)cc1
InChIKey: ORBKZFCLQPOQBA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in Wistar rat cerebral membrane by HPLC
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 262.31, ALogP 2.35, HBA 4, HBD 1, PSA 59.92, QED 0.83
Compound (SMILES): COc1ccc(Cc2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: CMDXHAKUWAHYGG-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 in human neutrophiles assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 442.31, ALogP 3.55, HBA 5, HBD 1, PSA 73.22, QED 0.63
Compound (SMILES): COc1ccc(-n2c(C)nnc2-c2cnc(Oc3ccccc3)cn2)cn1
InChIKey: JDYXUSPYOGWCEU-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1A receptor by cell based beta-lactamase assay
Measurement: Ki = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 360.38, ALogP 3.23, HBA 8, HBD 0, PSA 87.84, QED 0.54
Compound (SMILES): O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C[C@@H](O)[C@@H](O)C3
InChIKey: BZSUCLDZAQTFQJ-MSOLQXFVSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK-mediated inhibition of biotinylated substrate phosphorylation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 397.43, ALogP 2.88, HBA 5, HBD 3, PSA 79.42, QED 0.38
Compound (SMILES): Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2CCC2C=CCC2)c1
InChIKey: OPPVYMRCOSOQGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 368.48, ALogP 4.43, HBA 4, HBD 1, PSA 64.09, QED 0.77
Compound (SMILES): Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CCC2C=CCC2)c1
InChIKey: OHNFSFKNDCPQPZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 380.49, ALogP 3.86, HBA 4, HBD 1, PSA 71.93, QED 0.61
Compound (SMILES): CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: LUZRJRNZXALNLM-JGRZULCMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration of compound required to inhibit binding of [125I]J-BH-CCK-8 radioligand to CCKB in mouse fore brain membranes
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 583.69, ALogP 2.08, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NS(=O)(=O)c1ccccc1)C(C)C)C(N)=O
InChIKey: UODRJRZHXTWMNB-XCYGWCKFSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of human GSTA1-1 expressed in Escherichia coli BL21 (DE3) by glutathione competitive assay
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 1778.06
Compound (SMILES): CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
InChIKey: STJLVHWMYQXCPB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.23, ALogP 3.65, HBA 5, HBD 0, PSA 49.17, QED 0.83
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(n2ccnn2)CC1
InChIKey: DIBROLGRIJOMRQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 311.39, ALogP 2.18, HBA 4, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(CC2CC2)c(=O)[nH]c1=O
InChIKey: WLXIJLBHOZKHSY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 330.45, ALogP 3.28, HBA 4, HBD 1, PSA 54.86, QED 0.86
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)OC[C@@]21C
InChIKey: DZIWDYAOHLYJGW-DDEQHYEBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 431.58, ALogP 4.6, HBA 4, HBD 1, PSA 49.77, QED 0.7
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nnco2)CC1
InChIKey: QYMLHNYPNZUQCL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 312.37, ALogP 2.51, HBA 4, HBD 1, PSA 71.26, QED 0.95
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccccc3C(F)(F)F)no2)CC1
InChIKey: AEUILRDAXLSTHQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 456.47, ALogP 5.2, HBA 4, HBD 1, PSA 71.26, QED 0.59
Compound (SMILES): NC(=O)c1ccc(-c2cnc(N)nc2-c2c[nH]c3ccccc23)cc1
InChIKey: XWNKQLLEHLJVHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63086
Assay: Inhibition of rat recombinant Erk2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 329.36, ALogP 2.97, HBA 4, HBD 3, PSA 110.68, QED 0.54
Compound (SMILES): Cn1cc(-c2nc(N)ncc2-c2ccc(C(=O)O)cc2)c2ccccc21
InChIKey: KQLPIHFVVIWKMP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 3.58, HBA 5, HBD 2, PSA 94.03, QED 0.59
Compound (SMILES): Cn1cc(-c2nc(N)ncc2-c2cncnc2)c2ccccc21
InChIKey: ANVSLTNBCKBMMB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.34, ALogP 2.67, HBA 6, HBD 1, PSA 82.51, QED 0.62
Compound (SMILES): Cn1cc(-c2nc(N)ncc2-c2ccncc2)c2ccccc21
InChIKey: CMCICLOFEOTOBQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 301.35, ALogP 3.28, HBA 5, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): CCCNc1cc(N2CCOCC2)cc(CCc2nc(C)c(CC)o2)n1
InChIKey: JMIRJFLHXIZAGV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG channel in HEK293 cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 358.49, ALogP 3.38, HBA 6, HBD 1, PSA 63.42, QED 0.78
Compound (SMILES): CCOC(=O)CNc1cc(N2CCOCC2)cc(CCc2nc(C)c(CC)o2)n1
InChIKey: SMLNFLDVEZZGKG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG channel in HEK293 cells
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 402.5, ALogP 2.54, HBA 8, HBD 1, PSA 89.72, QED 0.64
Compound (SMILES): CCc1oc(CCc2cc(N3CCOCC3)cc(NCC(F)(F)F)n2)nc1C
InChIKey: PIUFMFUSUAGLGB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG channel in HEK293 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.43, ALogP 3.54, HBA 6, HBD 1, PSA 63.42, QED 0.77
Compound (SMILES): Cc1nc(SCc2cc(N3CCOCC3)cc(NCC#N)n2)oc1C
InChIKey: JRMVDMAILBAAPT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG channel in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.46, ALogP 2.75, HBA 8, HBD 1, PSA 87.21, QED 0.62
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)C1CC1)Cc1cccc(Cl)c1
InChIKey: ZPJHBCJUXSPRTD-CVEARBPZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7 by continuous fluorimetric assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 399.94, ALogP 1.67, HBA 4, HBD 2, PSA 92.5, QED 0.7
Compound (SMILES): Cc1nc(SCc2cc(N3CCOCC3)cc(NCC#N)n2)sc1C
InChIKey: RNDGLTKPDGDXCU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG channel in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.52, ALogP 3.22, HBA 8, HBD 1, PSA 74.07, QED 0.61
Compound (SMILES): Cc1cc(C)c(OCC(=O)Nc2sc3c(c2C(=O)NC2CCS(=O)(=O)C2)CCCC3)c(C)c1
InChIKey: YGEAEJNUKIWJMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]rimonabant from human CB2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 490.65, ALogP 3.49, HBA 6, HBD 2, PSA 101.57, QED 0.65
Compound (SMILES): Cl.N#C[C@@H]1CS[C@H]2C[C@](N)(c3ccccc3)C(=O)N12
InChIKey: ILNXQYGLYLJMQH-CHZGQIEOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Sf9 cells by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.33, ALogP 1.04, HBA 4, HBD 1, PSA 70.12, QED 0.82
Compound (SMILES): CC[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O.Cl
InChIKey: ZQQFPPKMYZHMHI-GJRYXAKSSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Sf9 cells by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.29, ALogP 0.29, HBA 4, HBD 1, PSA 70.12, QED 0.68
Compound (SMILES): O=C(NCCc1ccccn1)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: BKNLFUYWWCRDDZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 456.51, ALogP 4.46, HBA 4, HBD 1, PSA 50.16, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)cc1
InChIKey: BKCDUCVFMKULOP-KRWDZBQOSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 355.83, ALogP 2.63, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): Cc1ccc(C)c(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c1
InChIKey: JAFKJSUWVDTZSI-SFHVURJKSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.85, ALogP 2.94, HBA 3, HBD 2, PSA 81.99, QED 0.77
Compound (SMILES): Cl.N#C[C@@H]1CS[C@H]2C[C@](N)(C3CCCCC3)C(=O)N12
InChIKey: OLXUDTYEYQHTGQ-CHZGQIEOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Sf9 cells by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.38, ALogP 1.46, HBA 4, HBD 1, PSA 70.12, QED 0.78
Compound (SMILES): Cc1nc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c(C)o1
InChIKey: YIVHEIDCCXKPDU-AWEZNQCLSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.8, ALogP 1.93, HBA 5, HBD 2, PSA 108.02, QED 0.76
Compound (SMILES): Cc1nccn1CC(NC(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1ccccc1
InChIKey: DSZJLBHBEBATRS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 549.64, ALogP 6.16, HBA 5, HBD 1, PSA 55.09, QED 0.27
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccccc1)c1ccccn1
InChIKey: UWQWKEPZJZVFAV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 532.61, ALogP 6.4, HBA 4, HBD 1, PSA 50.16, QED 0.29
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)[C@H](C)c2ccccc2OC)=CC1=O)[C@H](C)c1ccccc1OC
InChIKey: XVOJAMVHTPQUCR-ROJLCIKYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BchE preincubated 20 mins before substrate addition by Ellman method
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 660.94, ALogP 7.39, HBA 8, HBD 2, PSA 83.14, QED 0.09
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c(C)s1
InChIKey: XPPRBNAWVFHDDY-INIZCTEOSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 375.88, ALogP 3, HBA 4, HBD 2, PSA 81.99, QED 0.76
Compound (SMILES): Cc1cc2nc(C)c(CN3CCN(c4ccccn4)CC3)n2c(C)n1
InChIKey: URKAJHJBVOPDPZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human cloned dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 336.44, ALogP 2.37, HBA 6, HBD 0, PSA 49.56, QED 0.73
Compound (SMILES): Cn1c(N2CCCC2)nc2c(CN3CCN(c4ccc(F)cc4)CC3)c[nH]c2c1=O
InChIKey: SIMWCYPGUODYMF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human cloned dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 410.5, ALogP 2.32, HBA 6, HBD 1, PSA 60.4, QED 0.72
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccccc13)CCN(C)C2
InChIKey: LIYWRBNVQUGPBF-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 299.42, ALogP 2.55, HBA 3, HBD 1, PSA 37.27, QED 0.92
Compound (SMILES): CCCOc1cncc2[nH]c3c(=O)n(CCC)c(=O)n(CCC)c3c12
InChIKey: LMDJIXVWEXHGAT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells by scintillation counting
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 344.42, ALogP 2.65, HBA 6, HBD 1, PSA 81.91, QED 0.71
Compound (SMILES): COc1ccc2[nH]c(CN(C)c3ccc(Cl)cc3)c(CCNC(C)=O)c2c1
InChIKey: CZUCQFZBDAJPKO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 385.9, ALogP 4.14, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): COc1cccc2c1O[C@@H](c1ccc(OCCCN3CCCC3)cc1)[C@H](C)S2(=O)=O
InChIKey: CHCVZZOPCAVWNV-HTAPYJJXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding by cell-based assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 431.55, ALogP 3.86, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): CC(=O)c1ccc(-c2cnc(N)nc2-c2cn(C)c3ccccc23)cc1
InChIKey: CYHAKLALLTXPRQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 4.09, HBA 5, HBD 1, PSA 73.8, QED 0.57
Compound (SMILES): Fc1cc(COc2cc(OC[C@@H]3CCCN3)cnc2Cl)ccn1
InChIKey: CRYOUEVORXBVRJ-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 337.78, ALogP 2.98, HBA 5, HBD 1, PSA 56.27, QED 0.82
Compound (SMILES): CC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1.[Br-]
InChIKey: SNHZRZADGXRVTE-YSJJPGTISA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 482.69, ALogP 5.74, HBA 5, HBD 0, PSA 35.53, QED 0.22
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)cc1OCCO
InChIKey: SMKHSRSPGAGESW-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 418.9, ALogP 4.02, HBA 6, HBD 2, PSA 80.68, QED 0.58
Compound (SMILES): CC(Cc1ccc(Oc2cc(N3CCN(Cc4ccccc4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
InChIKey: VHFPYVLKEYFCHH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse liver microsome 11betaHSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone into [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 539.64, ALogP 4.64, HBA 8, HBD 2, PSA 114.04, QED 0.3
Compound (SMILES): Cc1cccc(CN2CCN(c3cc(Oc4ccc(CC(C)(Oc5ccccc5)C(=O)O)cc4)nc(N)n3)CC2)c1
InChIKey: MSAVXZXUNVFVGT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse liver microsome 11betaHSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone into [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 553.66, ALogP 4.95, HBA 8, HBD 2, PSA 114.04, QED 0.28
Compound (SMILES): c1ccc2c(c1)nc(CN1CCOCC1)n1c3ccccc3nc21
InChIKey: AVMOXRBLEWHGTH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 2.87, HBA 5, HBD 0, PSA 42.66, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: MVUJEJSABJXBFQ-BTAXJDQBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP transfected in insect SF9 cells
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 410.42, ALogP 2.49, HBA 5, HBD 2, PSA 90.01, QED 0.65
Compound (SMILES): N[C@H]1Cn2c(nc3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OJOTVCSJHUDVKC-OIYPRRECSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP transfected in insect SF9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.3, ALogP 2.52, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): O=C(CN1CC2CCCC(=O)Nc3cccc1c32)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: JFBJCDPDVINJFX-MPRLKSRNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 30 mins by scintillation proximity assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 493.57, ALogP 3.74, HBA 5, HBD 3, PSA 103.43, QED 0.52
Compound (SMILES): N[C@H]1Cn2c(nc3ncccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: URSWBIWMGHFOFP-OIYPRRECSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP transfected in insect SF9 cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 318.3, ALogP 2.52, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): O=C(Oc1ccc(F)cc1)N1CCN2CCC1CC2
InChIKey: UIEUWYVLTWWADX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 264.3, ALogP 2.1, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): c1ccc(C2=Nc3ccccc3OC2)cc1
InChIKey: YTRPWVZGQUCPKT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 209.25, ALogP 3.2, HBA 2, HBD 0, PSA 21.59, QED 0.71
Compound (SMILES): CN(CCN1CCN(c2ccc(F)cc2)C1=O)C[C@]12CC[C@H](CC1)C2(C)C
InChIKey: MLUVBFQPCVSGBZ-LMTLIKQPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 373.52, ALogP 4.22, HBA 2, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): O=C(Oc1ccc(-c2ccccc2)cc1)N1CCN2CCC1CC2
InChIKey: RJVUHLWHGZVUSV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 322.41, ALogP 3.63, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(Cc2cnc3ccccc3c2)CC1
InChIKey: BIODYGOZWZNCAG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Irreversible inhibition of human recombinant FAAH using N-arachidonyl-7-amino-4-methylcoumarin as substrate preincubated for 20 mins before substrate addition by fluorescence assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 345.45, ALogP 4.72, HBA 2, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=C1NCCc2c1ccc1[nH]cc(CCNC(=O)N3CCCNCC3)c21
InChIKey: LHXVNDXPHWSUGM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP2 expressed in baculovirus system
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 355.44, ALogP 1, HBA 3, HBD 4, PSA 89.26, QED 0.66
Compound (SMILES): C[C@H](CC/C=C(\CO)C(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@@]35CC[C@]12C
InChIKey: YWPLTMNXKKXXII-CYWJYPAKSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1 (unknown origin) preincubated for 30 mins followed by ATP addition measured for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 472.71, ALogP 6.21, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): O=C(Oc1ccc(Cl)c(Cl)c1)N1CCN2CCC1CC2
InChIKey: WBRGGQMRYYIKKQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 315.2, ALogP 3.27, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cn1cccc1/C=C1\SC(Nc2ccc(F)cc2)=NC1=O
InChIKey: QROVLZMSGHFWKM-LCYFTJDESA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of N-terminal 6xHis-tagged (378-566) catalytic domain of Cdc25B expressed in Escherichia coli after 20 mins by by fluorescent plate reader assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 301.35, ALogP 3.25, HBA 4, HBD 1, PSA 46.39, QED 0.87
Compound (SMILES): Cc1cccc2cc(/C=C/C(=O)c3ccccc3)c(Cl)nc12
InChIKey: ATJXEFUUCNCHAP-ZHACJKMWSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Allosteric antagonist activity at mGluR1 in Sprague-Dawley rat cerebellar granule cells assessed as accumulation of [3H]inositol phosphate by liquid scintillation counting
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 307.78, ALogP 5.09, HBA 2, HBD 0, PSA 29.96, QED 0.38
Compound (SMILES): O=C(Oc1ccc2ccccc2c1)N1CCN2CCC1CC2
InChIKey: MQZFLDZRBIKMGM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 296.37, ALogP 3.12, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc3ccc(C)cc3nc2Cl)cc1
InChIKey: CUUBGNVRGLJXDQ-JXMROGBWSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 337.81, ALogP 5.1, HBA 3, HBD 0, PSA 39.19, QED 0.38
Compound (SMILES): O=C(/C=C/c1cnc2ccccc2c1)C1CC1
InChIKey: BNUARCYGDSEHNY-VMPITWQZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat cortical membrane after 60 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 223.28, ALogP 3.23, HBA 2, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)OC(C)C)n1Cc1ccccc1
InChIKey: ZCPWDBLBRRKEFS-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Helicoverpa zea
UniProt: Q3T905
Assay: Inhibition of corn earworm recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 397.5, ALogP 4.05, HBA 7, HBD 0, PSA 66.24, QED 0.42
Compound (SMILES): O=S(=O)(NCc1cccs1)c1ccc(-c2nnc(SCc3ccccc3Cl)o2)cc1
InChIKey: ASJIAILLRMGHSE-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 478.02, ALogP 5.22, HBA 7, HBD 1, PSA 85.09, QED 0.35
Compound (SMILES): CC(=O)c1ccc(OC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: RZIQESSYWPXHAH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Allosteric antagonist activity at mGluR1 in Sprague-Dawley rat cerebellar granule cells assessed as accumulation of [3H]inositol phosphate by liquid scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 316.36, ALogP 4.78, HBA 3, HBD 0, PSA 43.37, QED 0.4
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)c1cccs1
InChIKey: FKRJCHJCHZWRJG-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A1
Measurement: Ki = 74500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 397.48, ALogP 4.33, HBA 8, HBD 1, PSA 81.15, QED 0.37
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: YGSBJLPWANWGED-HYXYOFMCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by microplate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 943.13, ALogP 0.14, HBA 18, HBD 11, PSA 294.98, QED 0.11
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC3CSC3)cc2)cc1
InChIKey: SVSPQBLARSVTBK-NYYWCZLTSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Allosteric antagonist activity at mGluR1 in Sprague-Dawley rat cerebellar granule cells assessed as accumulation of [3H]inositol phosphate by liquid scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 326.42, ALogP 4.09, HBA 4, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: ZXXWZZVFRTXDSC-PBUARHPHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Agonist activity at rat ORL1 receptor expressed in african green monkey COS7 cells assessed as stimulation of [35S]GTPgammaS binding by radioligand receptor-binding assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1939.22
Compound (SMILES): CCCO[C@@H](Cc1ccc(NC(=O)CCCC[C@@H]2CCSS2)cc1)C(=O)O
InChIKey: MVIULGKBESUZEE-MSOLQXFVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 411.59, ALogP 4.76, HBA 5, HBD 2, PSA 75.63, QED 0.38
Compound (SMILES): COc1cccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)c1
InChIKey: DSUVCQQLIVKLSM-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Helicoverpa zea
UniProt: Q3T905
Assay: Inhibition of corn earworm recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.52, ALogP 2.77, HBA 8, HBD 0, PSA 103.1, QED 0.41
Compound (SMILES): Cn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1cccc(Cl)c1
InChIKey: WIIGJULNGPXVNN-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of N-terminal 6xHis-tagged (378-566) catalytic domain of Cdc25B expressed in Escherichia coli after 20 mins by by fluorescent plate reader assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 388.84, ALogP 4.02, HBA 7, HBD 0, PSA 90.92, QED 0.27
Compound (SMILES): CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)C(C)(F)F
InChIKey: ANONTXNDTZLCFJ-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 421.41, ALogP 2.47, HBA 3, HBD 1, PSA 66.64, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)C(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: GGUFZJIZPROIJW-MNOVXSKESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 447.4, ALogP 1.79, HBA 4, HBD 2, PSA 92.5, QED 0.49
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)CC(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: XDTTYXBUOAVNRJ-NEPJUHHUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 461.43, ALogP 1.84, HBA 4, HBD 2, PSA 92.5, QED 0.46
Compound (SMILES): N[C@H]1Cn2c(nc3ccc(OC(F)(F)F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: DSLBJZBRQKQEFC-LOSLGVLSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP transfected in insect SF9 cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 401.31, ALogP 4.02, HBA 4, HBD 1, PSA 53.07, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: MAWFFLASSRQDMA-KKJWGQAZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP transfected in insect SF9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.43, ALogP 2.91, HBA 5, HBD 1, PSA 77.98, QED 0.68
Compound (SMILES): N#Cc1cccc(CNCc2cc(=O)c3c(O)c(O)ccc3o2)c1
InChIKey: SJTMNPKKSBGJOA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus helicase assessed as duplex-DNA unwinding by FRET based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.32, ALogP 2.37, HBA 6, HBD 3, PSA 106.49, QED 0.64
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)C3CCC(c4ccccc4)(c4nnc(C)s4)CC3)C(C)(C)C2)cc1
InChIKey: YKBYRDMBJORZED-JIBABVKTSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y1 receptor expressed in CHO (NFAT-bla) cells by scintillation counting
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 545.79, ALogP 7.45, HBA 6, HBD 1, PSA 64.11, QED 0.32
Compound (SMILES): Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: FATGTHLOZSXOBC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human prostaglandin D2 receptor in presence of human serum albumin
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 348.38, ALogP 4.31, HBA 3, HBD 1, PSA 55.12, QED 0.6
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)C3CCC(c4ccccc4)(N(C)C(C)=O)CC3)C(C)(C)C2)cc1
InChIKey: JASFWVIOOFYYRD-FWZXWOTPSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y1 receptor expressed in CHO (NFAT-bla) cells by scintillation counting
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 518.74, ALogP 6.67, HBA 4, HBD 1, PSA 58.64, QED 0.42
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(N4CCCCC4=O)CC3)C(C)(C)C2)cc1
InChIKey: HLGRHYKMFNEQSC-CZMKHNCBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y1 receptor expressed in CHO (NFAT-bla) cells by scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 545.77, ALogP 6.07, HBA 4, HBD 1, PSA 61.88, QED 0.46
Compound (SMILES): CN([C@@H]1CCC2=C(C1)C1C=CC=CC1N2CC(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIKey: DQHOYVVIVFHEBF-LSJNQWAISA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human prostaglandin D2 receptor in presence of human serum albumin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 418.49, ALogP 2.76, HBA 4, HBD 1, PSA 77.92, QED 0.8
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1)c1cc(O)c(O)c(O)c1
InChIKey: YCTVAXHLBWQLLM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of 3'-end processing by 32P-labelled assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 432.43, ALogP 2.67, HBA 6, HBD 5, PSA 135.96, QED 0.38
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(N4CCCCC4)CC3)C(C)(C)C2)cc1
InChIKey: KDSKMRMZRYWAIM-KHMDJKJYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y1 receptor expressed in CHO (NFAT-bla) cells by scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 531.79, ALogP 6.54, HBA 4, HBD 1, PSA 44.81, QED 0.44
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCC4)(c4ccccc4)CC3)C(C)(C)C2)cc1
InChIKey: RMJYPZJDYDKLTB-CZMKHNCBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y1 receptor expressed in CHO (NFAT-bla) cells by scintillation counting
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 545.77, ALogP 5.72, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N(C)C)(c4ccccc4)CC3)C(C)(C)C2)cc1
InChIKey: AKSPVPSPCDRFDG-RJRADHEHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y1 receptor expressed in CHO (NFAT-bla) cells by scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 519.73, ALogP 5.19, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=C(c1ccccc1Cl)N(CC1CCC1)[C@H]1CCNC1
InChIKey: VQXNEYZVHJNUFJ-ZDUSSCGKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 292.81, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4oc(-c5ccccc5)cc4c23)C(=O)N1
InChIKey: HJSVRZBFKFCGAZ-LLVKDONJSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 348.43, ALogP 4.86, HBA 4, HBD 2, PSA 54.27, QED 0.52
Compound (SMILES): COc1ccc(C(=O)N2CCCC(c3ccccc3)CC2)cc1
InChIKey: SLZXHOMMTNEABC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 309.41, ALogP 4.11, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cc1)c1cc(O)c(O)c(O)c1
InChIKey: FTOBXSMPDATVNH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of strand transfer activity by 32P-labelled assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 436.39, ALogP 3.13, HBA 6, HBD 5, PSA 135.96, QED 0.39
Compound (SMILES): CSc1ccccc1C(=O)N(C1CCC1)[C@H]1CCNC1
InChIKey: VLCYASXBDSCXJI-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 290.43, ALogP 2.77, HBA 3, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): COc1cccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)c1
InChIKey: IKAZZNSWVQMULP-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 389.48, ALogP 4.67, HBA 5, HBD 2, PSA 63.25, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC=C(c3ccccc3)CCC2)cc1
InChIKey: RUBNEOXAMIOXMS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 1511 nM (pChEMBL 5.820000171661377)
Descriptors: MW 327.45, ALogP 3.86, HBA 2, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(O)c(O)c1
InChIKey: YMBPGRMJUFGZHN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of 3'-end processing by 32P-labelled assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 384.41, ALogP 3.15, HBA 5, HBD 4, PSA 115.73, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: XXBBFGDBZZOHSX-NTUHNPAUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of 3'-end processing by 32P-labelled assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.45, ALogP 3.55, HBA 5, HBD 4, PSA 115.73, QED 0.37
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3ncc(-c4ccc(F)nc4)cn3)cn12
InChIKey: PEVFBZDBXNHDKV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCH1 receptor expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 388.41, ALogP 3.76, HBA 6, HBD 1, PSA 85.07, QED 0.54