lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccncc4C#N)c3)cnc2n1
InChIKey: IQKMZIHHJYCEKH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 373.39, ALogP 3.7, HBA 6, HBD 1, PSA 87.1, QED 0.59
Compound (SMILES): CCCC[C@@H](CNc1ccc(OC)cc1)NC(=O)C1(Nc2cccc(-c3ccccc3)c2)CCCCC1
InChIKey: JYUFFMBOVSQMHA-LJAQVGFWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 499.7, ALogP 7.26, HBA 4, HBD 3, PSA 62.39, QED 0.25
Compound (SMILES): Cc1cc(O)cc2c1-c1ccc(O)c(C)c1OC2
InChIKey: UUVHCOKGCFXIER-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 242.27, ALogP 3.27, HBA 3, HBD 2, PSA 49.69, QED 0.75
Compound (SMILES): Cc1ccccc1-c1ccc(N2CCN(C)CC2)nc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ANPYOUVKUYVENR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 578.6, ALogP 6.79, HBA 4, HBD 0, PSA 39.68, QED 0.31
Compound (SMILES): O=C1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCN1[C@]1(c2ccccc2)CC[C@@H](N2CCC3(CCOC3)CC2)CC1
InChIKey: ANNTYLPRTLHHJC-OEVJMKQVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells
Measurement: Ki = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 608.67, ALogP 7.77, HBA 3, HBD 0, PSA 32.78, QED 0.33
Compound (SMILES): O=C1CN([C@H]2CC[C@](c3ccccc3)(N3CCC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3=O)CC2)CCN1c1ccccc1
InChIKey: AILRYHWCZLVQIS-KQXZHLRISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells
Measurement: Ki = 1996 nM (pChEMBL 5.699999809265137)
Descriptors: MW 629.65, ALogP 7.23, HBA 3, HBD 0, PSA 43.86, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: ICDXCUKKRNRWNN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity against ovine COX2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 329.33, ALogP 2.23, HBA 5, HBD 0, PSA 94.35, QED 0.37
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: VYLBOUQMYNRGBR-GPJHCHHRSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from AlphaV-beta-5 integrin receptor
Measurement: IC50 = 15.65 nM (pChEMBL 7.800000190734863)
Descriptors: MW 622.68, ALogP -1.72, HBA 7, HBD 9, PSA 244.7, QED 0.08
Compound (SMILES): O=C(NC1=NC(=O)C2CCCN12)Nc1cccc(Cl)c1
InChIKey: YPZIPBHZKFBGAN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5d in rat brain membrane
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 292.73, ALogP 1.82, HBA 3, HBD 2, PSA 73.8, QED 0.83
Compound (SMILES): COC(=O)c1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: LSHKKTLXXOBXIY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity against ovine COX2
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 342.37, ALogP 2.11, HBA 5, HBD 0, PSA 77.51, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccoc2)cc1
InChIKey: VDQUNHJPJZWTFE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity against ovine COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.3, ALogP 1.92, HBA 4, HBD 0, PSA 64.35, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2cccc3ccccc23)cc1
InChIKey: SVTVRSOEVPGOAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity against ovine COX2
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 334.4, ALogP 3.48, HBA 3, HBD 0, PSA 51.21, QED 0.53
Compound (SMILES): CN1CC(=O)N=C1NC(=O)Nc1cccc(C#N)c1
InChIKey: JHNKNNAGQBQPDJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5d in rat brain membrane
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 257.25, ALogP 0.51, HBA 4, HBD 2, PSA 97.59, QED 0.77
Compound (SMILES): O=C(CSCc1c(F)cccc1Cl)NCCSCc1ccco1
InChIKey: IEQSMBPUXGNLQR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.9, ALogP 4.35, HBA 4, HBD 1, PSA 42.24, QED 0.66
Compound (SMILES): CN(C)[C@H]1CC[C@](c2ccccc2)(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)CC1
InChIKey: WDABUKHQRJDQAX-OXOYWMMMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells
Measurement: Ki = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 498.51, ALogP 6.44, HBA 2, HBD 0, PSA 23.55, QED 0.45
Compound (SMILES): COc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)c2ccccc12
InChIKey: TWMGTCHWKABTMI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity against ovine COX2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 364.42, ALogP 3.49, HBA 4, HBD 0, PSA 60.44, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccno2)cc1
InChIKey: OBFGKECUHKHMMK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity against ovine COX2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 275.29, ALogP 1.31, HBA 5, HBD 0, PSA 77.24, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: YPQKUKYNIHNDRK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity against ovine COX2
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 329.33, ALogP 2.23, HBA 5, HBD 0, PSA 94.35, QED 0.37
Compound (SMILES): N[C@H](C(=O)O)C1CCCCC1
InChIKey: WAMWSIDTKSNDCU-ZETCQYMHSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 157.21, ALogP 0.98, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): N[C@H](C(=O)O)c1ccccc1
InChIKey: ZGUNAGUHMKGQNY-ZETCQYMHSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 151.16, ALogP 0.77, HBA 2, HBD 2, PSA 63.32, QED 0.66
Compound (SMILES): N[C@@H](C(=O)O)c1ccccc1
InChIKey: ZGUNAGUHMKGQNY-SSDOTTSWSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 151.16, ALogP 0.77, HBA 2, HBD 2, PSA 63.32, QED 0.66
Compound (SMILES): N[C@@H](CC1CCCCC1)C(=O)O
InChIKey: ORQXBVXKBGUSBA-QMMMGPOBSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 171.24, ALogP 1.37, HBA 2, HBD 2, PSA 63.32, QED 0.67
Compound (SMILES): NC(CCc1ccccc1)C(=O)O
InChIKey: JTTHKOPSMAVJFE-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 179.22, ALogP 1.03, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): NC(CCSCc1ccccc1C(F)(F)F)C(=O)O
InChIKey: BBEGZWCDILXTNX-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 293.31, ALogP 2.74, HBA 3, HBD 2, PSA 63.32, QED 0.79
Compound (SMILES): NC(CCSCc1cccc(C(F)(F)F)c1)C(=O)O
InChIKey: LJTCDIFEHHJKME-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 293.31, ALogP 2.74, HBA 3, HBD 2, PSA 63.32, QED 0.79
Compound (SMILES): NC(CCCC1CCCCC1)C(=O)O
InChIKey: LGIVZSMPEFXNLH-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 199.29, ALogP 2.15, HBA 2, HBD 2, PSA 63.32, QED 0.71
Compound (SMILES): N[C@H](CSCc1ccccc1)C(=O)O
InChIKey: GHBAYRBVXCRIHT-SECBINFHSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 211.29, ALogP 1.33, HBA 3, HBD 2, PSA 63.32, QED 0.77
Compound (SMILES): CCSCC[C@H](N)C(=O)O
InChIKey: GGLZPLKKBSSKCX-YFKPBYRVSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 163.24, ALogP 0.54, HBA 3, HBD 2, PSA 63.32, QED 0.58
Compound (SMILES): CC1(C)CCN(CC2(C3CCCCC3)CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)S1(=O)=O
InChIKey: UHMCIGUGJPINOI-ROJLCIKYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 669.33, ALogP 5.09, HBA 5, HBD 2, PSA 98.82, QED 0.41
Compound (SMILES): CC(C)N(CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1)S(C)(=O)=O
InChIKey: WRXWCWIFEFKMJL-ROJLCIKYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 657.32, ALogP 4.94, HBA 5, HBD 2, PSA 98.82, QED 0.38
Compound (SMILES): N[C@@H](CCSCc1ccccc1)C(=O)O
InChIKey: KIPDMPPOTUGMPW-JTQLQIEISA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 225.31, ALogP 1.72, HBA 3, HBD 2, PSA 63.32, QED 0.72
Compound (SMILES): CC(C(=O)N[C@]1(c2ccccc2)CC[C@@H](N2CCC3(CCOC3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LDVRAJSZIPKJHL-VTMPSYGGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells
Measurement: Ki = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 582.63, ALogP 7.28, HBA 3, HBD 1, PSA 41.57, QED 0.38
Compound (SMILES): CC(C(=O)N[C@]1(c2ccccc2)CC[C@@H](N2CCN(c3ccccc3)C(=O)C2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SCQDFAONTBDEIU-OXHCMLJQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells
Measurement: Ki = 3706 nM (pChEMBL 5.429999828338623)
Descriptors: MW 617.63, ALogP 7.13, HBA 3, HBD 1, PSA 52.65, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2OC2CCCCCC2)nc1
InChIKey: RKAINKZUYSZACS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 by canine whole blood assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.44, ALogP 3.66, HBA 7, HBD 0, PSA 97.87, QED 0.69
Compound (SMILES): CC1CCC(Oc2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)C1
InChIKey: PTRDYQWSVOZQTE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 by canine whole blood assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 414.41, ALogP 3.13, HBA 7, HBD 0, PSA 97.87, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2OC2CCC2)nc1
InChIKey: QCYPUOYIABSQEG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 by canine whole blood assay
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.36, ALogP 2.49, HBA 7, HBD 0, PSA 97.87, QED 0.8
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3cccnc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BOQFZXFCCBOISW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 375.35, ALogP 2.31, HBA 9, HBD 2, PSA 128.06, QED 0.5
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccn3)n3nc(-c4ccco4)nc23)n1
InChIKey: YFKPFCQGQVDYJK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 375.35, ALogP 2.31, HBA 9, HBD 2, PSA 128.06, QED 0.5
Compound (SMILES): Cc1sccc1NC(=O)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: OFJBHNZSLRFALF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 394.42, ALogP 3.28, HBA 9, HBD 2, PSA 115.17, QED 0.49
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3cc[n+](C)cc3)n3nc(-c4ccco4)nc23)n1.[I-]
InChIKey: DUGNQDJUEKRILU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 390.39, ALogP 1.74, HBA 8, HBD 2, PSA 119.05, QED 0.45
Compound (SMILES): CCCCc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: HTAZPWPKCWAZQP-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibitory activity against potato 5LOX
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 340.44, ALogP 3.67, HBA 3, HBD 0, PSA 51.21, QED 0.62
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc[n+](C)c3)n3nc(-c4ccco4)nc23)n1.[I-]
InChIKey: JLZITONHHHCGNY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 390.39, ALogP 1.74, HBA 8, HBD 2, PSA 119.05, QED 0.45
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3cccc[n+]3C)n3nc(-c4ccco4)nc23)n1.[I-]
InChIKey: SYJREAKIIDWSKQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 390.39, ALogP 1.74, HBA 8, HBD 2, PSA 119.05, QED 0.45
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CN2CCCS2(=O)=O)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: DTYOAGHBUMBHBH-FIRIVFDPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 641.28, ALogP 4.31, HBA 5, HBD 2, PSA 98.82, QED 0.45
Compound (SMILES): O=C1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN1[C@]1(c2ccccc2)CC[C@@H](N2CCC3(CCOC3)CC2)CC1
InChIKey: MVXMOYOFQUJRHY-HYNLRSATSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 594.64, ALogP 7.38, HBA 3, HBD 0, PSA 32.78, QED 0.35
Compound (SMILES): COC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN([C@]2(c3ccccc3)CC[C@@H](N3CCC4(CCOC4)CC3)CC2)C1=O
InChIKey: WCNNBKIYWOWYQW-OKBFXJRSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells
Measurement: Ki = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 624.67, ALogP 7.14, HBA 4, HBD 0, PSA 42.01, QED 0.33
Compound (SMILES): CCCc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: QXJCAFJJYYZPAY-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibitory activity against potato 5LOX
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 326.42, ALogP 3.28, HBA 3, HBD 0, PSA 51.21, QED 0.64
Compound (SMILES): O=S(=O)(Cc1ccc(Cl)cc1)Cc1nc(-c2ccsc2)no1
InChIKey: NGDCHHSWHFUPFA-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of falcipain3
Measurement: IC50 = 56600 nM (pChEMBL 4.25)
Descriptors: MW 354.84, ALogP 3.57, HBA 6, HBD 0, PSA 73.06, QED 0.7
Compound (SMILES): CC(C)c1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: FDFDPHXLYVUUEH-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibitory activity against potato 5LOX
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 326.42, ALogP 3.45, HBA 3, HBD 0, PSA 51.21, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)s1
InChIKey: LIROCFJXDCZTBH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 394.42, ALogP 3.28, HBA 9, HBD 2, PSA 115.17, QED 0.49
Compound (SMILES): CCCNc1ncnc2c1cnn2CC(Br)c1ccccc1
InChIKey: SPBLTFCYEBPYSU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.26, ALogP 3.78, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): CC(C)Nc1ncnc2c1cnn2CC(Br)c1ccccc1
InChIKey: KWMIYBNRHOLARC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 360.26, ALogP 3.78, HBA 5, HBD 1, PSA 55.63, QED 0.7
Compound (SMILES): CCCCNc1ncnc2c1cnn2CC(Br)c1ccccc1
InChIKey: WPIQFKYSDUYBQH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 374.29, ALogP 4.17, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): CCCS(=O)(=O)c1cscc1NC(=O)CSCCS(=O)(=O)c1ccc(Cl)cc1
InChIKey: IJAGPCBNKIPETK-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of falcipain3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.07, ALogP 3.73, HBA 7, HBD 1, PSA 97.38, QED 0.52
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)NCCSCc2ccco2)n1
InChIKey: WWZZIWIQTQNJDG-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of falcipain3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.5, ALogP 2.87, HBA 7, HBD 2, PSA 88.25, QED 0.38
Compound (SMILES): CN1CCN(CC2(C3CCCCC3)CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)C1=O
InChIKey: OBNLGUMWGVRYJW-FIRIVFDPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 620.24, ALogP 4.64, HBA 4, HBD 2, PSA 84.99, QED 0.45
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CN2CCOC2=O)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: NTMXDNFEFWCVSA-LOYHVIPDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 607.2, ALogP 4.72, HBA 5, HBD 2, PSA 90.98, QED 0.45
Compound (SMILES): c1cnc(NCc2ccc3c(c2)OCO3)c(-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c1
InChIKey: KYOSYSVVBKBSHD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.44, ALogP 3.99, HBA 10, HBD 2, PSA 112.79, QED 0.45
Compound (SMILES): Cn1c(O)c(/N=N/C(=O)CCCCC(=O)/N=N/c2c(O)n(C)c3ccccc23)c2ccccc21
InChIKey: VBGBOWNXAJAQEC-NBHCHVEOSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of falcipain3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.49, ALogP 5.56, HBA 8, HBD 2, PSA 133.9, QED 0.28
Compound (SMILES): COC(=O)c1sccc1NC(=O)CC(=O)Nc1ccsc1C(=O)OC
InChIKey: WZNVWZUBSGPUSQ-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of falcipain3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.42, ALogP 2.35, HBA 8, HBD 2, PSA 110.8, QED 0.59
Compound (SMILES): N#Cc1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: OXRXBJGSNZVEPW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 365.32, ALogP 4.35, HBA 5, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): N#Cc1ccccc1-c1ccnc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: ONQMFQGGVUVMEJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 366.31, ALogP 3.74, HBA 6, HBD 0, PSA 79.76, QED 0.54
Compound (SMILES): c1ccc(CNc2ncccc2-c2nnc(Nc3ccc4c(c3)OCCO4)o2)nc1
InChIKey: AWUKPUYMLOLFIE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.41, ALogP 3.65, HBA 9, HBD 2, PSA 107.22, QED 0.5
Compound (SMILES): CCOCCNc1ncnc2c1cnn2CC(Br)c1ccccc1
InChIKey: JWVFPCCIPDXDDR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.29, ALogP 3.41, HBA 6, HBD 1, PSA 64.86, QED 0.47
Compound (SMILES): N#Cc1ccccc1-c1nccc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: IYYLIZWRYYVEPH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 366.31, ALogP 3.74, HBA 6, HBD 0, PSA 79.76, QED 0.54
Compound (SMILES): N#Cc1ccccc1-c1ccnc(-c2cnc3nc(C(F)(F)F)ccn23)c1
InChIKey: WGUXZUJQKAYUSE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 365.32, ALogP 4.35, HBA 5, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): c1cnc(NCc2ccncc2)c(-c2nnc(Nc3ccc4c(c3)OCO4)o2)c1
InChIKey: NNMNQNZESDQXQW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.39, ALogP 3.61, HBA 9, HBD 2, PSA 107.22, QED 0.51
Compound (SMILES): c1ccc(CNc2ncccc2-c2nnc(Nc3ccc4c(c3)OCO4)o2)nc1
InChIKey: ZGHAKJYOYPNCDO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.39, ALogP 3.61, HBA 9, HBD 2, PSA 107.22, QED 0.51
Compound (SMILES): c1cncc(CNc2ncccc2-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c1
InChIKey: XINWQRHEYTZCMW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.41, ALogP 3.65, HBA 9, HBD 2, PSA 107.22, QED 0.5
Compound (SMILES): c1cncc(CNc2ncccc2-c2nnc(Nc3ccc4c(c3)OCO4)o2)c1
InChIKey: DWTQAMVPEXBCOK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.39, ALogP 3.61, HBA 9, HBD 2, PSA 107.22, QED 0.51
Compound (SMILES): CN1CCC/C1=N\C(=O)Nc1cccc(Cl)c1
InChIKey: SINSISHOQIDCEP-RVDMUPIBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5d in rat brain membrane
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 251.72, ALogP 3, HBA 1, HBD 1, PSA 44.7, QED 0.83
Compound (SMILES): Fc1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: FIZTZZUELBWXAD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 358.3, ALogP 4.62, HBA 4, HBD 0, PSA 43.08, QED 0.49
Compound (SMILES): CN1C(=O)CN=C1NC(=O)Nc1cccc(Cl)c1
InChIKey: LUOMULXJQRIOLG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat N-terminal HA-tagged mGlu5 receptor expressed in HEK293 cells co-expressing N-terminal HA-tagged EAAC1 assessed as inhibition of quisqualate-induced inositol phosphate accumulation after 30 mins by HTRF assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 266.69, ALogP 1.29, HBA 3, HBD 2, PSA 73.8, QED 0.8
Compound (SMILES): Cn1ccnc1NC(=O)Nc1cccc(Cl)c1
InChIKey: UOVSWXXYJMEQAH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5d in rat brain membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.69, ALogP 2.72, HBA 3, HBD 2, PSA 58.95, QED 0.86
Compound (SMILES): CN1CCS/C1=N\C(=O)Nc1cccc(Cl)c1
InChIKey: NAIYZHOZZGJYCG-KAMYIIQDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5d in rat brain membrane
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 269.76, ALogP 2.91, HBA 2, HBD 1, PSA 44.7, QED 0.85
Compound (SMILES): N#Cc1cnc(Nc2cc(N3CCN(CCCN4CCOCC4)CC3)ncn2)s1
InChIKey: GOEFOVAJSQGKCV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR expressed in HEK293 cells by KDR autophosphorylation assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 414.54, ALogP 1.39, HBA 10, HBD 1, PSA 93.44, QED 0.72
Compound (SMILES): N#Cc1cnc(Nc2cc(N3CCN(CCN4CCCC4)CC3)ncn2)s1
InChIKey: QYYAYVNSUQADLI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR expressed in HEK293 cells by KDR autophosphorylation assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 384.51, ALogP 1.77, HBA 9, HBD 1, PSA 84.21, QED 0.81
Compound (SMILES): NC(C(=O)O)c1cccc(Br)c1
InChIKey: MJPMYLPJAVQUQA-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 230.06, ALogP 1.53, HBA 2, HBD 2, PSA 63.32, QED 0.81
Compound (SMILES): Cc1ccc([C@H](N)C(=O)O)cc1
InChIKey: RZRRCPHBUKHOEY-QMMMGPOBSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 165.19, ALogP 1.08, HBA 2, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): NC(C(=O)O)c1ccc(C(F)(F)F)cc1
InChIKey: FANMQHUKZBBELZ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 219.16, ALogP 1.79, HBA 2, HBD 2, PSA 63.32, QED 0.8
Compound (SMILES): c1cnc(NCc2ccncc2)c(-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c1
InChIKey: NYXRBAZCLXRQBI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.41, ALogP 3.65, HBA 9, HBD 2, PSA 107.22, QED 0.5
Compound (SMILES): Cc1ccccc1[C@H](N)C(=O)O
InChIKey: FLYIRERUSAMCDQ-QMMMGPOBSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 165.19, ALogP 1.08, HBA 2, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): NC(C(=O)O)c1ccccc1F
InChIKey: CGNMJIBUVDGMIY-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 169.15, ALogP 0.91, HBA 2, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(CSCCC(N)C(=O)O)cc1
InChIKey: BAHGAZBQXUXBJR-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 281.42, ALogP 3.02, HBA 3, HBD 2, PSA 63.32, QED 0.79
Compound (SMILES): NC(CCSCc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: ANSROHYUUPJVNV-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 301.41, ALogP 3.39, HBA 3, HBD 2, PSA 63.32, QED 0.77
Compound (SMILES): NC(C(=O)O)c1cccc(Cl)c1
InChIKey: MGOUENCSVMAGSE-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 185.61, ALogP 1.42, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): Cc1ccc(CSCCC(N)C(=O)O)cc1C
InChIKey: HMCZVDYIAXLHNI-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 253.37, ALogP 2.34, HBA 3, HBD 2, PSA 63.32, QED 0.76
Compound (SMILES): Cc1cc(C)cc(CSCCC(N)C(=O)O)c1
InChIKey: XBQZUMGAFICQFC-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 253.37, ALogP 2.34, HBA 3, HBD 2, PSA 63.32, QED 0.76
Compound (SMILES): NC(CCSCc1cccc(Cl)c1Cl)C(=O)O
InChIKey: IHFPLLZGLBOAJJ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 294.2, ALogP 3.03, HBA 3, HBD 2, PSA 63.32, QED 0.79
Compound (SMILES): NC(CCSCc1ccccc1[N+](=O)[O-])C(=O)O
InChIKey: QZOGSZKBBMQKMN-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 270.31, ALogP 1.63, HBA 5, HBD 2, PSA 106.46, QED 0.44
Compound (SMILES): NC(CCSCc1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: OLFRZJABCSLPAK-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 270.31, ALogP 1.63, HBA 5, HBD 2, PSA 106.46, QED 0.44
Compound (SMILES): N#Cc1ccccc1CSCCC(N)C(=O)O
InChIKey: JVNHJGWGKVBEAG-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 250.32, ALogP 1.59, HBA 4, HBD 2, PSA 87.11, QED 0.75
Compound (SMILES): N#Cc1cccc(CSCCC(N)C(=O)O)c1
InChIKey: HDBDOMDCBCMSJT-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 250.32, ALogP 1.59, HBA 4, HBD 2, PSA 87.11, QED 0.75
Compound (SMILES): NC(C(=O)O)c1cccc(F)c1F
InChIKey: DNWOZEQWCCXGRU-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 187.14, ALogP 1.05, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): NC(C(=O)O)c1ccc(F)cc1F
InChIKey: COIWYFIMAXMSKX-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 187.14, ALogP 1.05, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): NC(C(=O)O)c1ccc(F)c(Cl)c1
InChIKey: DVSWHHQDQJPPBH-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 203.6, ALogP 1.56, HBA 2, HBD 2, PSA 63.32, QED 0.77
Compound (SMILES): NC(C(=O)O)c1cccs1
InChIKey: XLMSKXASROPJNG-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 157.19, ALogP 0.83, HBA 3, HBD 2, PSA 63.32, QED 0.67
Compound (SMILES): N#Cc1cnc(Nc2cc(N3CCCNCC3)ncn2)s1
InChIKey: BELRYHSQDZCWBA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR expressed in HEK293 cells by KDR autophosphorylation assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 301.38, ALogP 1.35, HBA 8, HBD 2, PSA 89.76, QED 0.88
Compound (SMILES): COCCN1CCN(c2cc(Nc3ncc(C#N)s3)ncn2)CC1
InChIKey: OJHUAZLBDXRNHA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR expressed in HEK293 cells by KDR autophosphorylation assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 345.43, ALogP 1.32, HBA 9, HBD 1, PSA 90.2, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2Oc2cccc3c2CCCC3)nc1
InChIKey: UFEUEPCSGPEAFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 by canine whole blood assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 462.45, ALogP 4.23, HBA 7, HBD 0, PSA 97.87, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2SCc2ccccc2F)nc1
InChIKey: KSZNYUJBPUYUAF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 by canine whole blood assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 456.45, ALogP 3.99, HBA 7, HBD 0, PSA 88.64, QED 0.43
Compound (SMILES): N#Cc1cnc(Nc2cc(N3CCN(CCN4CCOCC4)CC3)ncn2)s1
InChIKey: YOARXMDDBVYHOA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR expressed in HEK293 cells by KDR autophosphorylation assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 400.51, ALogP 1, HBA 10, HBD 1, PSA 93.44, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2SCc2ccccc2)nc1
InChIKey: ZILHEIQRDREQGS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 by canine whole blood assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 438.46, ALogP 3.85, HBA 7, HBD 0, PSA 88.64, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2Sc2ccccc2)nc1
InChIKey: MZLHYYGDJPGEOW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 by canine whole blood assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.43, ALogP 3.71, HBA 7, HBD 0, PSA 88.64, QED 0.63
Compound (SMILES): NC(CCSCc1cccc(OC(F)(F)F)c1)C(=O)O
InChIKey: MCALGBWKLZCXJT-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 309.31, ALogP 2.62, HBA 4, HBD 2, PSA 72.55, QED 0.76
Compound (SMILES): COc1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: HAHDKXDDOBLEEH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 294.24, ALogP 2.82, HBA 5, HBD 0, PSA 52.31, QED 0.73
Compound (SMILES): Fc1cccc(-c2cc(-c3cnc4nc(C(F)(F)F)ccn34)ccn2)c1
InChIKey: UUEUFEHEKXFNOU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 358.3, ALogP 4.62, HBA 4, HBD 0, PSA 43.08, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(O)c(/N=N/C(=O)C(=O)NCc3ccccc3)c3ccccc32)c1
InChIKey: DCIGLQBJDLELGE-QVIHXGFCSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of falcipain3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.5, ALogP 4.22, HBA 6, HBD 3, PSA 125.15, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1ccc(-c2ccon2)s1
InChIKey: QKYIIOLHXXRIBQ-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of falcipain3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.53, ALogP 2.76, HBA 7, HBD 1, PSA 109.58, QED 0.65
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CN2CCNC2=O)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: BBYTXRAQNPWSMC-LOYHVIPDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 606.21, ALogP 4.3, HBA 4, HBD 3, PSA 93.78, QED 0.42
Compound (SMILES): CCOC(=O)N(CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1)C(C)C
InChIKey: HXKRGRRDOBSQCO-CZNDPXEESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 651.29, ALogP 6.14, HBA 5, HBD 2, PSA 90.98, QED 0.32
Compound (SMILES): COc1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: ZLTZGADBISMZKB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 370.33, ALogP 4.49, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): N#Cc1cc(F)ccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: PUNLHXOQDSEUQP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 383.31, ALogP 4.49, HBA 5, HBD 0, PSA 66.87, QED 0.48
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccco3)n3nc(-c4ccco4)nc23)n1
InChIKey: JFYMKBXIBSTVJQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 364.33, ALogP 2.51, HBA 9, HBD 2, PSA 128.31, QED 0.5
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccoc3)n3nc(-c4ccco4)nc23)n1
InChIKey: UDHWGJQMGQXHLV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 364.33, ALogP 2.51, HBA 9, HBD 2, PSA 128.31, QED 0.5
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3cc4ccccc4o3)n3nc(-c4ccco4)nc23)n1
InChIKey: VGGMXMHOGPXDTQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 414.39, ALogP 3.66, HBA 9, HBD 2, PSA 128.31, QED 0.45
Compound (SMILES): COc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1OC
InChIKey: OZHWLRKHAHPLNY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity against ovine COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.39, ALogP 2.34, HBA 5, HBD 0, PSA 69.67, QED 0.63
Compound (SMILES): Cc1nc(C)nc(N(CCS(=O)(=O)c2ccccc2)CCS(=O)(=O)c2ccccc2)n1
InChIKey: KGTFBOBTRMXMPQ-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of falcipain3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.58, ALogP 2.24, HBA 8, HBD 0, PSA 110.19, QED 0.48
Compound (SMILES): BrC(Cn1ncc2c(NCc3ccccc3)ncnc21)c1ccccc1
InChIKey: JWWRXMQFDXHSCD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 408.3, ALogP 4.57, HBA 5, HBD 1, PSA 55.63, QED 0.48
Compound (SMILES): C[C@H]1COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: GUUMVPUVSBGKBI-RWIFEVTBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 621.22, ALogP 5.11, HBA 5, HBD 2, PSA 90.98, QED 0.43
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CN2C(=O)OCC23CC3)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: LDHOENQCWMSQTE-FIRIVFDPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 633.23, ALogP 5.26, HBA 5, HBD 2, PSA 90.98, QED 0.41