lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3c(Cl)nc(Cl)cc23)C1)N1CCN(c2ccncc2)CC1
InChIKey: VYIOYESYDYWRRR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 506.42, ALogP 2.91, HBA 6, HBD 0, PSA 86.71, QED 0.51
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CCN(c2ccncn2)CC1
InChIKey: SENACPRMGTWPOB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 438.51, ALogP 0.99, HBA 7, HBD 0, PSA 99.6, QED 0.6
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CCN(c2ccnc(Cl)c2)CC1
InChIKey: TZROSTOPAYYONU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 471.97, ALogP 2.25, HBA 6, HBD 0, PSA 86.71, QED 0.54
Compound (SMILES): Cc1cc(N2CCN(C(=O)C3CN(S(=O)(=O)c4cccc5cnccc45)C3)CC2)cc(C)n1
InChIKey: QMELLIPFZDVVRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 465.58, ALogP 2.22, HBA 6, HBD 0, PSA 86.71, QED 0.59
Compound (SMILES): Cc1cnccc1N1CCN(C(=O)C2CN(S(=O)(=O)c3cccc4cnccc34)C2)CC1
InChIKey: IPNPMYSBQPFZDJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 451.55, ALogP 1.91, HBA 6, HBD 0, PSA 86.71, QED 0.6
Compound (SMILES): Cc1cc(N2CCN(C(=O)C3CN(S(=O)(=O)c4cccc5cnccc45)C3)CC2)ccn1
InChIKey: PHWVTWWFCOUUNG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 451.55, ALogP 1.91, HBA 6, HBD 0, PSA 86.71, QED 0.6
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CC2CN(c3ccncc3)CC2C1
InChIKey: VORKZGMPBYXFTH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 463.56, ALogP 1.85, HBA 6, HBD 0, PSA 86.71, QED 0.59
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3ncccc23)C1)N1CC2CN(c3ccncc3)CC2C1
InChIKey: TWSLIEXKXHDZJX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.56, ALogP 1.85, HBA 6, HBD 0, PSA 86.71, QED 0.59
Compound (SMILES): Cc1cc2c(S(=O)(=O)N3CC(C(=O)N4CC5CN(c6ccncc6)CC5C4)C3)cccc2cn1
InChIKey: VUWMFJGFRMDXNW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 477.59, ALogP 2.15, HBA 6, HBD 0, PSA 86.71, QED 0.57
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3nsnc23)C1)N1CC2CN(c3ccncc3)CC2C1
InChIKey: ZEBZZGPYRMMPRF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 470.58, ALogP 1.3, HBA 8, HBD 0, PSA 99.6, QED 0.57
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3nonc23)C1)N1CC2CN(c3ccncc3)CC2C1
InChIKey: MUFOQBUFZZAQMG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 454.51, ALogP 0.83, HBA 8, HBD 0, PSA 112.74, QED 0.57
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3c2OCO3)C1)N1CC2CN(c3ccncc3)CC2C1
InChIKey: RQHKCOSCAWZZBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 456.52, ALogP 1.03, HBA 7, HBD 0, PSA 92.28, QED 0.68
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc(Cl)c2Cl)C1)N1CC2CN(c3ccncc3)CC2C1
InChIKey: FDUJIYONJFFLBW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 481.41, ALogP 2.6, HBA 5, HBD 0, PSA 73.82, QED 0.67
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc(F)c2)C1)N1CC2CN(c3ccncc3)CC2C1
InChIKey: RXPJVTBLSXCOKJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 430.51, ALogP 1.44, HBA 5, HBD 0, PSA 73.82, QED 0.73
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccnc2Cl)C1)N1CC2CN(c3ccncc3)CC2C1
InChIKey: RRSOPWASYVJQPK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 447.95, ALogP 1.35, HBA 6, HBD 0, PSA 86.71, QED 0.66
Compound (SMILES): CCc1nc2ccc(C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)cc2o1
InChIKey: UQSOMQDTFBVVRY-LOSJGSFVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 550.68, ALogP 4.84, HBA 8, HBD 2, PSA 117.79, QED 0.26
Compound (SMILES): C#CCNc1nc2ccc(C(=O)N(CC#C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)cc2o1
InChIKey: AFLLEMMCAWXUGY-LOSJGSFVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 557.63, ALogP 3.3, HBA 9, HBD 3, PSA 129.82, QED 0.23
Compound (SMILES): CCN(C)c1nc2ccc(C(=O)N(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)CC(C)(C)C)cc2o1
InChIKey: RXCTZJFVSOGEKG-IZZNHLLZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 593.75, ALogP 5.13, HBA 9, HBD 2, PSA 121.03, QED 0.23
Compound (SMILES): CCNc1nc2ccc(C(=O)N(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)CC(C)(C)O)cc2o1
InChIKey: HFPGPGDSWIYRPR-BJKOFHAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 581.7, ALogP 3.83, HBA 10, HBD 4, PSA 150.05, QED 0.18
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(NCCCn3ccnc3)oc2c1
InChIKey: UHNGMTOQQDUDOW-URLMMPGGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 645.79, ALogP 4.98, HBA 11, HBD 3, PSA 147.64, QED 0.13
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCC(F)(F)CC1)C(=O)c1ccc2nc(N3CCCC3)oc2c1)OCc1cncs1
InChIKey: DBMXSZMLQSZJTB-URLMMPGGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 667.78, ALogP 6.05, HBA 9, HBD 2, PSA 121.03, QED 0.19
Compound (SMILES): C#CCN(C)c1nc2ccc(C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)cc2o1
InChIKey: RMSUKSHEEMXBPN-RRPNLBNLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 589.72, ALogP 4.35, HBA 9, HBD 2, PSA 121.03, QED 0.22
Compound (SMILES): CCN(C)c1nc2ccc(C(=O)N(CC(C)C)C[C@H](O)[C@H](Cc3cccnc3)NC(=O)OCc3cncs3)cc2o1
InChIKey: KYWHIBXYSUFTBJ-DQEYMECFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 580.71, ALogP 4.13, HBA 10, HBD 2, PSA 133.92, QED 0.24
Compound (SMILES): CCN1CCN(c2nc(C)nc3sc(-c4ccccc4)cc23)CC1
InChIKey: CWQYMWNABHHDQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as [35S]-GTPgammaS binding preincubated for 25 mins measured after 30 mins by scintillation proximity assay
Measurement: EC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 338.48, ALogP 3.81, HBA 5, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): Cc1nc(N2CCC(C)CC2)c2cc(-c3ccccc3)sc2n1
InChIKey: HTBWNPLJSBWHFI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as [35S]-GTPgammaS binding preincubated for 25 mins measured after 30 mins by scintillation proximity assay
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 323.46, ALogP 4.9, HBA 4, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): CC(=O)N1CCN(c2nc(C)nc3sc(-c4ccccc4)cc23)CC1
InChIKey: GVDPWDDOKQHKSU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as [35S]-GTPgammaS binding preincubated for 25 mins measured after 30 mins by scintillation proximity assay
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 352.46, ALogP 3.34, HBA 5, HBD 0, PSA 49.33, QED 0.71
Compound (SMILES): CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3C)CC1
InChIKey: UMDBIKLFXMBCMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as [35S]-GTPgammaS binding preincubated for 25 mins measured after 30 mins by scintillation proximity assay
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 370.89, ALogP 3.13, HBA 6, HBD 0, PSA 50.08, QED 0.71
Compound (SMILES): CCN1CCN(c2nc(C)nc3[nH]c(-c4ccccc4Cl)nc23)CC1
InChIKey: BWTWHSMZCKTAOD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as [35S]-GTPgammaS binding preincubated for 25 mins measured after 30 mins by scintillation proximity assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 356.86, ALogP 3.12, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CC3)c2n1
InChIKey: ATTXJDZGDVZJEP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as [35S]-GTPgammaS binding preincubated for 25 mins measured after 30 mins by scintillation proximity assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 382.9, ALogP 3.54, HBA 6, HBD 0, PSA 50.08, QED 0.69
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCO)c2n1
InChIKey: CCRVSKVUOZLTMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as [35S]-GTPgammaS binding preincubated for 25 mins measured after 30 mins by scintillation proximity assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 386.89, ALogP 2.2, HBA 7, HBD 1, PSA 70.31, QED 0.74
Compound (SMILES): COC(=O)NCCn1c(-c2ccccc2Cl)nc2c(N3CCN(C)CC3)nc(C)nc21
InChIKey: ANQDZRSJEJYATQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as [35S]-GTPgammaS binding preincubated for 25 mins measured after 30 mins by scintillation proximity assay
Measurement: EC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 443.94, ALogP 2.56, HBA 8, HBD 1, PSA 88.41, QED 0.65
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@@H]3CCOC3)c2n1
InChIKey: KGNAHHSVFXXCKM-OAHLLOKOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as [35S]-GTPgammaS binding preincubated for 25 mins measured after 30 mins by scintillation proximity assay
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 412.93, ALogP 3.17, HBA 7, HBD 0, PSA 59.31, QED 0.66
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@H]3CCOC3)c2n1
InChIKey: KGNAHHSVFXXCKM-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as [35S]-GTPgammaS binding preincubated for 25 mins measured after 30 mins by scintillation proximity assay
Measurement: EC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 412.93, ALogP 3.17, HBA 7, HBD 0, PSA 59.31, QED 0.66
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCN3CCCC3=O)c2n1
InChIKey: ZUDSRURPOZQCNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as [35S]-GTPgammaS binding preincubated for 25 mins measured after 30 mins by scintillation proximity assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 453.98, ALogP 2.83, HBA 7, HBD 0, PSA 70.39, QED 0.59
Compound (SMILES): CCCCCCCC/C=C\c1c(C)cc2[n+](c1C)CCC2.[Cl-]
InChIKey: CODJFXXTEQXQLH-IRIIKGHASA-M
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in human MOLT4 cells assessed as inhibition of CCl5-induced calcium mobilization after 1 hr by Fluor-4-AM staining
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 286.48, ALogP 5.3, HBA 0, HBD 0, PSA 3.88, QED 0.45
Compound (SMILES): CCCCCCCC/C=C\c1c(C)nc(C)c(/C=C\CCCCCCCC)c1C
InChIKey: WSTOGLHLXXYAKJ-YEUCEMRASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in human MOLT4 cells assessed as inhibition of CCl5-induced calcium mobilization after 1 hr by Fluor-4-AM staining
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.69, ALogP 9.53, HBA 1, HBD 0, PSA 12.89, QED 0.25
Compound (SMILES): CCCCCCCC/C=C\c1c(C)nc(CCCOC)c(/C=C\CCCCCCCC)c1C
InChIKey: BLXDRSYLTIHVQR-XFUYORNGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in human MOLT4 cells assessed as inhibition of CCl5-induced calcium mobilization after 1 hr by Fluor-4-AM staining
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.77, ALogP 9.81, HBA 2, HBD 0, PSA 22.12, QED 0.18
Compound (SMILES): CCCCCCCC/C=C/c1c(C)c(/C=C/CCCCCCCC)c2[n+](c1C)CCC2.[Cl-]
InChIKey: OMROJUVOEABBEY-IUNRCWDWSA-M
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in human MOLT4 cells assessed as inhibition of CCl5-induced calcium mobilization after 1 hr by Fluor-4-AM staining
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 424.74, ALogP 9.06, HBA 0, HBD 0, PSA 3.88, QED 0.18
Compound (SMILES): CCCCCCCCCCc1c(C)c(CCCCCCCCCC)c2[n+](c1C)CCC2.[Cl-]
InChIKey: RCXGDHMFSCKPFM-UHFFFAOYSA-M
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in human MOLT4 cells assessed as inhibition of CCl5-induced calcium mobilization after 1 hr by Fluor-4-AM staining
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 428.77, ALogP 8.9, HBA 0, HBD 0, PSA 3.88, QED 0.16
Compound (SMILES): CCCCCCCC/C=C\c1c(C)c(/C=C/CCCCCCCC)c2[n+](c1C)CCC2.[Cl-]
InChIKey: OMROJUVOEABBEY-FUXMJUOYSA-M
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in human MOLT4 cells assessed as inhibition of CCl5-induced calcium mobilization after 1 hr by Fluor-4-AM staining
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 424.74, ALogP 9.06, HBA 0, HBD 0, PSA 3.88, QED 0.18
Compound (SMILES): CCCCCCCC/C=C\c1c(C)c(/C=C/CCCCCCCC)c(C)[n+]2c1CCC2.[Cl-]
InChIKey: OMROJUVOEABBEY-SFBXWZDWSA-M
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in human MOLT4 cells assessed as inhibition of CCl5-induced calcium mobilization after 1 hr by Fluor-4-AM staining
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 424.74, ALogP 9.06, HBA 0, HBD 0, PSA 3.88, QED 0.18
Compound (SMILES): CCCCCCCC/C=C\c1c(C)c(/C=C\CCCCCCCC)c2[n+](c1C)CCCC2.[Cl-]
InChIKey: FDKHHCCWGSQPKU-MYBUCKEHSA-M
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in human MOLT4 cells assessed as inhibition of CCl5-induced calcium mobilization after 1 hr by Fluor-4-AM staining
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.76, ALogP 9.45, HBA 0, HBD 0, PSA 3.88, QED 0.18
Compound (SMILES): CCCCCCCC/C=C\c1c(C)c(/C=C\CCCCCCCC)c2[n+](c1C)CCCCC2.[Cl-]
InChIKey: JCEZMABSLUBXIG-QVXWMATRSA-M
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in human MOLT4 cells assessed as inhibition of CCl5-induced calcium mobilization after 1 hr by Fluor-4-AM staining
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 452.79, ALogP 9.84, HBA 0, HBD 0, PSA 3.88, QED 0.17
Compound (SMILES): CCCCCCCC/C=C/c1c(C)c(/C=C/CCCCCCCC)c2[n+](c1C)CCCC2.[Cl-]
InChIKey: FDKHHCCWGSQPKU-QYFXLYKISA-M
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in human MOLT4 cells assessed as inhibition of CCl5-induced calcium mobilization after 1 hr by Fluor-4-AM staining
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 438.76, ALogP 9.45, HBA 0, HBD 0, PSA 3.88, QED 0.18
Compound (SMILES): CCCCCCCC/C=C/c1c(C)c(/C=C/CCCCCCCC)c2[n+](c1C)CCCCC2.[Cl-]
InChIKey: JCEZMABSLUBXIG-KTOGQCOKSA-M
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in human MOLT4 cells assessed as inhibition of CCl5-induced calcium mobilization after 1 hr by Fluor-4-AM staining
Measurement: IC50 = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 452.79, ALogP 9.84, HBA 0, HBD 0, PSA 3.88, QED 0.17
Compound (SMILES): CCCCCCCCCCc1c(C)c(CCCCCCCCCC)c2[n+](c1C)CCCC2.[Cl-]
InChIKey: XDSXIIMVOIGQNN-UHFFFAOYSA-M
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in human MOLT4 cells assessed as inhibition of CCl5-induced calcium mobilization after 1 hr by Fluor-4-AM staining
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 442.8, ALogP 9.29, HBA 0, HBD 0, PSA 3.88, QED 0.16
Compound (SMILES): CCCCCCCCCCc1c(C)c(CCCCCCCCCC)c2[n+](c1C)CCCCC2.[Cl-]
InChIKey: HDBDLNVCPWQJFA-UHFFFAOYSA-M
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in human MOLT4 cells assessed as inhibition of CCl5-induced calcium mobilization after 1 hr by Fluor-4-AM staining
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 456.82, ALogP 9.68, HBA 0, HBD 0, PSA 3.88, QED 0.15
Compound (SMILES): [N-]=[N+]=Nc1cccc(COC(=O)NCc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)c1
InChIKey: NYDFDOYGLBMQBE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 492.54, ALogP 6.56, HBA 5, HBD 3, PSA 142.21, QED 0.11
Compound (SMILES): [N-]=[N+]=NCc1cc(COC(=O)NCc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)cc(N=[N+]=[N-])c1
InChIKey: HNZRWLKHEWHKDF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 547.58, ALogP 7.37, HBA 6, HBD 3, PSA 190.97, QED 0.08
Compound (SMILES): [N-]=[N+]=NCc1cc(COC(=O)NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)cc(N=[N+]=[N-])c1
InChIKey: JBDKNNQQNFOETC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 553.61, ALogP 7.43, HBA 7, HBD 3, PSA 190.97, QED 0.08
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1
InChIKey: NIWPBUGERDCHNM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 329.36, ALogP 5.13, HBA 3, HBD 2, PSA 103.88, QED 0.3
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: GNSZVDTUBRFWEP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 335.39, ALogP 5.19, HBA 4, HBD 2, PSA 103.88, QED 0.3
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2cc(-c3cccs3)ccc2N)c1
InChIKey: AGFTYFBCSBHJMJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 390.43, ALogP 6, HBA 5, HBD 2, PSA 152.64, QED 0.23
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2cc(-c3ccccc3)ccc2N)c1
InChIKey: YMJGCDMKYAKFCD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 384.4, ALogP 5.94, HBA 4, HBD 2, PSA 152.64, QED 0.23
Compound (SMILES): [N-]=[N+]=NCCOc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1N=[N+]=[N-]
InChIKey: AIAQDSCJIHWTKR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 414.43, ALogP 5.82, HBA 5, HBD 2, PSA 161.87, QED 0.16
Compound (SMILES): [N-]=[N+]=NCCOc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1N=[N+]=[N-]
InChIKey: WZDNHQNARAEMKS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 420.46, ALogP 5.88, HBA 6, HBD 2, PSA 161.87, QED 0.15
Compound (SMILES): [N-]=[N+]=NCCC(=O)Nc1ccc(C(=O)Nc2cc(N=[N+]=[N-])ccc2N)cc1
InChIKey: JEWHRFZEWJASIE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 365.36, ALogP 4.1, HBA 5, HBD 3, PSA 181.74, QED 0.29
Compound (SMILES): N=C1/C(=C\c2ccc(O)c(O)c2)C(=O)N=C2SC(c3ccc(O)cc3)=NN12
InChIKey: FKGLDYLQFIXPLH-CRKOOCFNSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 using [gamma32P]ATP by radiometric kinase assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 380.39, ALogP 2.47, HBA 7, HBD 4, PSA 129.57, QED 0.47
Compound (SMILES): N=C1/C(=C\c2coc3ccccc3c2=O)C(=O)N=C2SC(c3ccc(O)cc3)=NN12
InChIKey: HWTQKLXRBKTRPV-TWGBNTOESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 using [gamma32P]ATP by radiometric kinase assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 416.42, ALogP 3.17, HBA 7, HBD 2, PSA 119.32, QED 0.62
Compound (SMILES): O=C(O)c1cccc(N2C(=O)/C(=C\c3cnc4ccccc4n3)SC2=S)c1
InChIKey: SXQXLLCDVMUPMB-CXUHLZMHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 using [gamma32P]ATP by radiometric kinase assay
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 393.45, ALogP 3.73, HBA 6, HBD 1, PSA 83.39, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)Cc2ccc(O)c(F)c2)cc1
InChIKey: RTUYLBXJIGQVKE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 315.39, ALogP 3.69, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)Cc2ccc(O)c(Cl)c2)cc1
InChIKey: ZFDDNRZRPJIICS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 331.84, ALogP 4.2, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): COc1cc(C(C)C(=O)NCc2ccc(C(C)(C)C)cc2)ccc1O
InChIKey: HURADEYJNCKBFN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 341.45, ALogP 4.12, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(O)c(F)c1
InChIKey: RKMYVVAHPNIJAY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 329.42, ALogP 4.25, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(O)c(Cl)c1
InChIKey: ANGQWFFEIWMKEP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 345.87, ALogP 4.76, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)ccc1OCCN
InChIKey: MIFFBZABZJCUMV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 370.49, ALogP 3.19, HBA 4, HBD 2, PSA 73.58, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)Cc2ccc(OCCN)c(F)c2)cc1
InChIKey: HIFKUWXHAQYGLK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 358.46, ALogP 3.32, HBA 3, HBD 2, PSA 64.35, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)Cc2ccc(OCCN)c(Cl)c2)cc1
InChIKey: NODMHWDONNZCSI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 374.91, ALogP 3.83, HBA 3, HBD 2, PSA 64.35, QED 0.77
Compound (SMILES): COc1cc(C(C)C(=O)NCc2ccc(C(C)(C)C)cc2)ccc1OCCN
InChIKey: OVTIKRGLVJRWCX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 384.52, ALogP 3.75, HBA 4, HBD 2, PSA 73.58, QED 0.73
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(OCCN)c(F)c1
InChIKey: CZNGGIYTGUBLER-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 372.48, ALogP 3.88, HBA 3, HBD 2, PSA 64.35, QED 0.78
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(OCCN)c(Cl)c1
InChIKey: YCNLGWNCNYXVDZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 388.94, ALogP 4.39, HBA 3, HBD 2, PSA 64.35, QED 0.74
Compound (SMILES): CCCCCCCCNC(=O)C(C)c1ccc(O)c(OC)c1
InChIKey: BKLRKDIBYMSADC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 307.43, ALogP 3.98, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): CCCCCCCCCNC(=O)C(C)c1ccc(O)c(OC)c1
InChIKey: IJNAZFGZTNRXLO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 321.46, ALogP 4.37, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): COc1cc(C(C)C(=O)NCCCc2ccc(C)c(C)c2)ccc1O
InChIKey: IEUGVHZUTZSNDR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 341.45, ALogP 3.87, HBA 3, HBD 2, PSA 58.56, QED 0.75
Compound (SMILES): COc1cc(C(C)C(=O)NCCCc2ccc(C)c(C)c2)ccc1OCCN
InChIKey: WVJARODAMMHDHV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 384.52, ALogP 3.5, HBA 4, HBD 2, PSA 73.58, QED 0.62
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)NC(C)c1ccc(O)c(OC)c1
InChIKey: PDSONJCLOSGFGI-VAWYXSNFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 431.66, ALogP 7.62, HBA 3, HBD 2, PSA 58.56, QED 0.19
Compound (SMILES): CCCCCCCCC(=O)NC(C)c1ccc(O)c(OC)c1
InChIKey: RZERVUJJTPTKLR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 4275 nM (pChEMBL 5.369999885559082)
Descriptors: MW 307.43, ALogP 4.33, HBA 3, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): CCCCCCCCCC(=O)NC(C)c1ccc(O)c(OC)c1
InChIKey: ZRMUGIRTOPIJJV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 321.46, ALogP 4.72, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): COc1cc(C(C)NC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1O
InChIKey: KMSGHHGTFHXTFR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 372.53, ALogP 4.42, HBA 3, HBD 3, PSA 53.52, QED 0.68
Compound (SMILES): Fc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIKey: DVKFWILUMWKLIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 377.85, ALogP 5.94, HBA 3, HBD 1, PSA 29.85, QED 0.47
Compound (SMILES): Clc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIKey: CWMYZCXMLWSOJN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 394.31, ALogP 6.46, HBA 3, HBD 1, PSA 29.85, QED 0.42
Compound (SMILES): Clc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(Br)cc2)cc1
InChIKey: SWUBMYGOFVKITP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 438.76, ALogP 6.57, HBA 3, HBD 1, PSA 29.85, QED 0.38
Compound (SMILES): Cc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIKey: JFCSTFWUQJKVQW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 373.89, ALogP 6.11, HBA 3, HBD 1, PSA 29.85, QED 0.46
Compound (SMILES): Fc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIKey: PQCMVNMJGMKPBV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 422.3, ALogP 6.05, HBA 3, HBD 1, PSA 29.85, QED 0.42
Compound (SMILES): Clc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIKey: YQCVSJFLBRMUOA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 438.76, ALogP 6.57, HBA 3, HBD 1, PSA 29.85, QED 0.38
Compound (SMILES): Brc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIKey: IKVSHIKFYUQPHS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 483.21, ALogP 6.68, HBA 3, HBD 1, PSA 29.85, QED 0.34
Compound (SMILES): Cc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIKey: JSOCVQVZUGYMKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 418.34, ALogP 6.22, HBA 3, HBD 1, PSA 29.85, QED 0.42
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(F)cc2)cc1
InChIKey: VDFWNWKMJXSMRJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 357.43, ALogP 5.6, HBA 3, HBD 1, PSA 29.85, QED 0.5
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(Cl)cc2)cc1
InChIKey: VZBUOGIHPYSDDJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 373.89, ALogP 6.11, HBA 3, HBD 1, PSA 29.85, QED 0.46
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(Br)cc2)cc1
InChIKey: JEYNJUMNOOUUDG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 418.34, ALogP 6.22, HBA 3, HBD 1, PSA 29.85, QED 0.42
Compound (SMILES): Cc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIKey: MHXDVYYNSCBZQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 353.47, ALogP 5.77, HBA 3, HBD 1, PSA 29.85, QED 0.49
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(F)cc2)cc1
InChIKey: GOUBWDQQZZXKBX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.43, ALogP 5.3, HBA 4, HBD 1, PSA 39.08, QED 0.5
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)CO[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: KKBFOTYNXNALDL-LIRFIBJLSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human RNase L expressed in Escherichia coli BL21 (DE3) cells assessed as RNA cleavage using Cy5-rC11-UU-C7-BHQ2 as substrate by FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1348.88
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CO[C@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: XVCZLNUAXKZKDJ-DDJUNUMASA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human RNase L expressed in Escherichia coli BL21 (DE3) cells assessed as RNA cleavage using Cy5-rC11-UU-C7-BHQ2 as substrate by FRET assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1348.88
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CO[C@@H]2[C@@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: XVCZLNUAXKZKDJ-CFCSBEMISA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human RNase L expressed in Escherichia coli BL21 (DE3) cells assessed as RNA cleavage using Cy5-rC11-UU-C7-BHQ2 as substrate by FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1348.88
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COCP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: XMOPYYQHEVEVJF-LIRFIBJLSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human RNase L expressed in Escherichia coli BL21 (DE3) cells assessed as RNA cleavage using Cy5-rC11-UU-C7-BHQ2 as substrate by FRET assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1348.88
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]4[C@H](O)[C@@H](COCP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: XMOPYYQHEVEVJF-DDJUNUMASA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human RNase L expressed in Escherichia coli BL21 (DE3) cells assessed as RNA cleavage using Cy5-rC11-UU-C7-BHQ2 as substrate by FRET assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1348.88
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@@H](O)[C@@H](COCP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: XMOPYYQHEVEVJF-CFCSBEMISA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human RNase L expressed in Escherichia coli BL21 (DE3) cells assessed as RNA cleavage using Cy5-rC11-UU-C7-BHQ2 as substrate by FRET assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1348.88
Compound (SMILES): C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIKey: RUTIJDIFSWFFMD-OAHLLOKOSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase-mediated formation of [5-3H]dUMP expressed in Escherichia coli BL21 (DE3) after 15 mins by HPLC analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 437.52, ALogP 1.37, HBA 7, HBD 2, PSA 119.49, QED 0.48
Compound (SMILES): C[C@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIKey: RUTIJDIFSWFFMD-HNNXBMFYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as production of [5-3H]dUMP from [5-3H]dUTP after 15 mins measured by HPLC analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.52, ALogP 1.37, HBA 7, HBD 2, PSA 119.49, QED 0.48
Compound (SMILES): C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIKey: ICCGKYYIHLIFCA-CQSZACIVSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as production of [5-3H]dUMP from [5-3H]dUTP after 15 mins measured by HPLC analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 455.51, ALogP 1.51, HBA 7, HBD 2, PSA 119.49, QED 0.47
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCC1
InChIKey: GMJUPMONHWAZCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 371.44, ALogP 4.98, HBA 6, HBD 1, PSA 78.85, QED 0.55
Compound (SMILES): C=CC(=O)N1CCCC(c2c(Cl)c(-c3ccc(Oc4ccc(Cl)c(Cl)c4)c(OC)c3)c3c(N)ncnn23)C1
InChIKey: CZLOACNARDIGFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK by enzymatic assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 572.88, ALogP 6.63, HBA 7, HBD 1, PSA 94.98, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3cn4ccnc4c(Nc4ccccc4)n3)c2)cc1
InChIKey: IJMHHZDBRUGXNO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK by enzymatic assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 461.57, ALogP 6.69, HBA 5, HBD 2, PSA 71.32, QED 0.31
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1
InChIKey: CDOOFZZILLRUQH-GDLZYMKVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 596.76, ALogP 5.14, HBA 8, HBD 2, PSA 99.57, QED 0.32
Compound (SMILES): CCNC(=O)Nc1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2C)cn(C)c1=O
InChIKey: YSFNVPVJHNAQNW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK by enzymatic assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 460.58, ALogP 5.05, HBA 4, HBD 3, PSA 92.23, QED 0.5