lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1NC(=O)NC1=NC(=O)C2CCCN12
InChIKey: GHTYFVYMRMQNHH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.31, ALogP 1.48, HBA 3, HBD 2, PSA 73.8, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2cccc3ccccc23)cc1
InChIKey: SVTVRSOEVPGOAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against ovine COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
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), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
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: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
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: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned human NK1 receptor expressed in CHO cells
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 498.51, ALogP 6.44, HBA 2, HBD 0, PSA 23.55, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2OCc2ccccc2)nc1
InChIKey: GXCYYMYECKQUNG-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 397.38, ALogP 3.27, HBA 6, HBD 0, PSA 74.08, QED 0.66
Compound (SMILES): COc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)c2ccccc12
InChIKey: TWMGTCHWKABTMI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against ovine COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.42, ALogP 3.49, HBA 4, HBD 0, PSA 60.44, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2OCc2cccc(F)c2)nc1
InChIKey: WVJKMOPDLYDEBF-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 415.37, ALogP 3.41, HBA 6, HBD 0, PSA 74.08, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccno2)cc1
InChIKey: OBFGKECUHKHMMK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against ovine COX1
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against ovine COX1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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 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 = 180 nM (pChEMBL 6.75)
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 = 30000 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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 171.24, ALogP 1.37, HBA 2, HBD 2, PSA 63.32, QED 0.67
Compound (SMILES): N[C@H](CC1CCCCC1)C(=O)O
InChIKey: ORQXBVXKBGUSBA-MRVPVSSYSA-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 > 100000 nM (pChEMBL 4)
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 = 5400 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 = 31 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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 293.31, ALogP 2.74, HBA 3, HBD 2, PSA 63.32, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2OC2CCCCC2)nc1
InChIKey: MQPFUFXIZSAKCO-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 389.4, ALogP 3.4, HBA 6, HBD 0, PSA 74.08, QED 0.8
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 = 60 nM (pChEMBL 7.21999979019165)
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 = 110 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 = 100 nM (pChEMBL 7)
Descriptors: MW 163.24, ALogP 0.54, HBA 3, HBD 2, PSA 63.32, QED 0.58
Compound (SMILES): CC(C)Oc1c(Cl)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: XBMPNDOUQKDAAZ-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 383.78, ALogP 3.13, HBA 6, HBD 0, PSA 74.08, QED 0.81
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1BR expressed in CHO cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1BR expressed in CHO cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 657.32, ALogP 4.94, HBA 5, HBD 2, PSA 98.82, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2OCC2CC2)nc1
InChIKey: OBCIFTVUBOXUAY-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 361.35, ALogP 2.48, HBA 6, HBD 0, PSA 74.08, QED 0.82
Compound (SMILES): Cc1c(C(F)(F)F)nn(-c2ccc(S(C)(=O)=O)cn2)c1OC(C)C
InChIKey: KKCLOXWPHWDQAM-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 363.36, ALogP 2.79, HBA 6, HBD 0, PSA 74.08, QED 0.84
Compound (SMILES): Cc1c(C(F)(F)F)nn(-c2ccc(S(C)(=O)=O)cn2)c1OCC(C)C
InChIKey: KOOOLSHQBGZWRS-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 377.39, ALogP 3.03, HBA 6, HBD 0, PSA 74.08, QED 0.8
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 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: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
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: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
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: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 414.41, ALogP 3.13, HBA 7, HBD 0, PSA 97.87, QED 0.76
Compound (SMILES): CCC(CC)Oc1c(C)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: PNGMTILQCOQEQF-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 391.42, ALogP 3.57, HBA 6, HBD 0, PSA 74.08, QED 0.75
Compound (SMILES): O=Cc1c(O)ccc2cc(OP(=O)(O)O)ccc12
InChIKey: DQJHPQTYWOEJHT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase, glycosomal (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P07752
Assay: Inhibition of Trypanosoma brucei class1 Aldolase
Measurement: Ki = 23030 nM (pChEMBL 4.639999866485596)
Descriptors: MW 268.16, ALogP 1.83, HBA 4, HBD 3, PSA 104.06, QED 0.58
Compound (SMILES): CCC(CC)Oc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: YHEYUNRAYASYPT-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 402.4, ALogP 3.13, HBA 7, HBD 0, PSA 97.87, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2OC2CCC2)nc1
InChIKey: QCYPUOYIABSQEG-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
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: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against ovine COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1BR expressed in CHO cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
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: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
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: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against ovine COX1
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: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain2
Measurement: IC50 = 47800 nM (pChEMBL 4.320000171661377)
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: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against ovine COX1
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 394.42, ALogP 3.28, HBA 9, HBD 2, PSA 115.17, QED 0.49
Compound (SMILES): CCSc1nc(N2CC(C)OC(C)C2)c2cnn(/C=C\c3ccccc3)c2n1
InChIKey: JVEKUVQBABZCQA-KHPPLWFESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src in cell free assay
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 395.53, ALogP 4.18, HBA 7, HBD 0, PSA 56.07, QED 0.48
Compound (SMILES): C=CCCCCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O
InChIKey: YSNCKDGHDMARNX-VQVIJEGRSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: Inhibition of D-glucose uptake mediated by PfHT expressed in Xenopus oocytes
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 346.46, ALogP 1.5, HBA 6, HBD 4, PSA 99.38, QED 0.3
Compound (SMILES): CCCNc1ncnc2c1cnn2CC(Br)c1ccccc1
InChIKey: SPBLTFCYEBPYSU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src in cell free assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 360.26, ALogP 3.78, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): C(=C\n1ncc2c(NC3CC3)ncnc21)\c1ccccc1
InChIKey: JBSVVZQXACHBJA-HJWRWDBZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src in cell free assay
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 277.33, ALogP 3.03, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): C=CCCCCCCCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O
InChIKey: IHGHFOSWYBAZBI-APISQKPESA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: Inhibition of D-glucose uptake mediated by PfHT expressed in Xenopus oocytes
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 388.55, ALogP 2.67, HBA 6, HBD 4, PSA 99.38, QED 0.24
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c(c21)CCC4)C(=O)NC3
InChIKey: MWXVKTKJUITJTR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 276.34, ALogP 3.06, HBA 2, HBD 1, PSA 34.03, QED 0.67
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: Inhibitory activity against Src in cell free assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
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: Inhibitory activity against Src in cell free assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
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: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain2
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
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: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain2
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1BR expressed in CHO cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1BR expressed in CHO cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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 VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 445.44, ALogP 3.99, HBA 10, HBD 2, PSA 112.79, QED 0.45
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4
InChIKey: AKXAUEKOTGWTIF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 418.5, ALogP 2.12, HBA 4, HBD 3, PSA 86.46, QED 0.61
Compound (SMILES): Cn1c(O)c(/N=N/C(=O)CCCCC(=O)/N=N/c2c(O)n(C)c3ccccc23)c2ccccc21
InChIKey: VBGBOWNXAJAQEC-NBHCHVEOSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain2
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
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: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain2
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
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-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 beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
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-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 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): O=C1NCc2c1c1c(c3[nH]c4ccc(C(=O)N5CCOCC5)cc4c23)CCC1
InChIKey: GMMMUDGIRVMPLW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 375.43, ALogP 2.53, HBA 3, HBD 2, PSA 74.43, QED 0.69
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 VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
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: Inhibitory activity against Src in cell free assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 390.29, ALogP 3.41, HBA 6, HBD 1, PSA 64.86, QED 0.47
Compound (SMILES): BrC(Cn1ncc2c(N3CCCC3)ncnc21)c1ccccc1
InChIKey: DQXUUKNQWFXTSK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src in cell free assay
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 372.27, ALogP 3.56, HBA 5, HBD 0, PSA 46.84, QED 0.66
Compound (SMILES): BrC(Cn1ncc2c(N3CCCCC3)ncnc21)c1ccccc1
InChIKey: QCCVUMFCZCZIBN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src in cell free assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 386.3, ALogP 3.95, HBA 5, HBD 0, PSA 46.84, QED 0.64
Compound (SMILES): N#Cc1ccccc1-c1nccc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: IYYLIZWRYYVEPH-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 beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1 nM (pChEMBL 9)
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-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 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 VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
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 VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
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): CN(Cc1ccncc1)C(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4
InChIKey: MLPQINLLHGRTNQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 410.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.09, QED 0.54
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 VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
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 VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
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): Cc1cccc(NC(=O)NC2=NC(=O)CN2C)c1
InChIKey: FKVLPIOPJSASLK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 246.27, ALogP 0.94, HBA 3, HBD 2, PSA 73.8, QED 0.77
Compound (SMILES): CN1CCC/C1=N\C(=O)Nc1cccc(Cl)c1
InChIKey: SINSISHOQIDCEP-RVDMUPIBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 251.72, ALogP 3, HBA 1, HBD 1, PSA 44.7, QED 0.83
Compound (SMILES): Cc1cccc(C)c1NC(=O)/N=C1\CCCN1C
InChIKey: PAXRPWSXCPTPCA-NTCAYCPXSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.33, ALogP 2.96, HBA 1, HBD 1, PSA 44.7, QED 0.83
Compound (SMILES): CN(Cc1ccccn1)C(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4
InChIKey: HCKAVZICHGEMCS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 410.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.09, QED 0.54
Compound (SMILES): CN(CCc1c[nH]cn1)C(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4
InChIKey: RELCWZCJWRFMJX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 413.48, ALogP 3.09, HBA 3, HBD 3, PSA 93.88, QED 0.48
Compound (SMILES): CN1CC(=O)N=C1NC(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: HDRYSUXNFJAISR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.13, ALogP 1.94, HBA 3, HBD 2, PSA 73.8, QED 0.83
Compound (SMILES): CN1CC(=O)N=C1NC(=O)c1cccc(Cl)c1
InChIKey: YFRMWIUKPUOJPS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 251.67, ALogP 0.9, HBA 3, HBD 1, PSA 61.77, QED 0.81
Compound (SMILES): Fc1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: FIZTZZUELBWXAD-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 beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
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), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5a receptor expressed in HEK293 cells co-expressing EAAC1 assessed as inhibition of quisqualate-induced intracellular calcium accumulation preincubated for 5 mins followed by quisqualate addition by Flou-4-AM dye based FLIPR assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
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), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
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), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 269.76, ALogP 2.91, HBA 2, HBD 1, PSA 44.7, QED 0.85
Compound (SMILES): COc1cccc(NC(=O)NC2=NC(=O)CN2C)c1
InChIKey: VVSYKPWWZACODP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 262.27, ALogP 0.64, HBA 4, HBD 2, PSA 83.03, QED 0.82
Compound (SMILES): CN1CC(=O)N=C1NC(=O)Nc1cccc(Br)c1
InChIKey: GUCKTQWFKFEVTN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 311.14, ALogP 1.4, HBA 3, HBD 2, PSA 73.8, QED 0.82
Compound (SMILES): COC(=O)c1cccc(NC(=O)NC2=NC(=O)CN2C)c1
InChIKey: KPDLZRNKTBXGCJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.28, ALogP 0.42, HBA 5, HBD 2, PSA 100.1, QED 0.77
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 KDR
Measurement: IC50 = 10 nM (pChEMBL 8)
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 KDR
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 = 39 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 = 4900 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 = 65000 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 VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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 = 890 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)c1ccccc1C(F)(F)F
InChIKey: WSMXFJGWNKBPHC-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.16, ALogP 1.79, HBA 2, HBD 2, PSA 63.32, QED 0.8
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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 169.15, ALogP 0.91, HBA 2, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): CCCCCCNC(=O)NC1=NC(=O)CN1C
InChIKey: XEZKKDWYZZCWQF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.31, ALogP 0.69, HBA 3, HBD 2, PSA 73.8, QED 0.69
Compound (SMILES): CN1CC(=O)N=C1NC(=O)Nc1cccs1
InChIKey: CJVARLRPLSTDEB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 238.27, ALogP 0.7, HBA 4, HBD 2, PSA 73.8, QED 0.76
Compound (SMILES): Cc1ccc(C)c(NC(=O)NC2=NC(=O)C3CCCN23)c1
InChIKey: UALUJHNEBPFGTC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.34, ALogP 1.79, HBA 3, HBD 2, PSA 73.8, QED 0.83
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 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 = 260 nM (pChEMBL 6.579999923706055)
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 = 54 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 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 = 450 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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 294.2, ALogP 3.03, HBA 3, HBD 2, PSA 63.32, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)NC2=NC(=O)C3CCCN23)c1C
InChIKey: GVZGVTYNWPJUEL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.33, ALogP 1.79, HBA 3, HBD 2, PSA 73.8, QED 0.83
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 = 1300 nM (pChEMBL 5.889999866485596)
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 nM (pChEMBL 7.409999847412109)
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 = 760 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 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 250.32, ALogP 1.59, HBA 4, HBD 2, PSA 87.11, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2OC2CCCC2)nc1
InChIKey: UGXOMVBUWLYDDB-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 400.38, ALogP 2.88, HBA 7, HBD 0, PSA 97.87, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2OCC2CCC2)nc1
InChIKey: WJHDAPALFSFAQY-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 400.38, ALogP 2.74, HBA 7, HBD 0, PSA 97.87, QED 0.77
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 = 96 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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 187.14, ALogP 1.05, HBA 2, HBD 2, PSA 63.32, QED 0.73