lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccc(O)cc21
InChIKey: JMZGMPBGCNDQAB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 expressed in HEK293 cells using [3H]DDPDE radioligand
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 356.51, ALogP 4.06, HBA 3, HBD 1, PSA 43.78, QED 0.87
Compound (SMILES): CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccccc21
InChIKey: RBIGSFOWRDPPKF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 expressed in HEK293 cells using [3H]DDPDE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.51, ALogP 4.36, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)N(C)C(=O)C21CCN(CC2CCCCCCC2)CC1
InChIKey: UDMXACKVXLMYLO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 expressed in HEK293 cells using [3H]DDPDE radioligand
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 354.54, ALogP 4.67, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1Cc1ccccc1
InChIKey: QVJDPQPQRZODAN-WCSIJFPASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity for rat heart muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 376.5, ALogP 4.06, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): Cc1ccc2c(c1)C1(CCN(CC3CCCCCCC3)CC1)C(=O)N2C
InChIKey: FHOFCCHFZZIEIE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 expressed in HEK293 cells using [3H]DDPDE radioligand
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 354.54, ALogP 4.67, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): Cc1cccc2c1C1(CCN(CC3CCCCCCC3)CC1)C(=O)N2C
InChIKey: RINLMMHEMBDTAG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 expressed in HEK293 cells using [3H]DDPDE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.54, ALogP 4.67, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2cc(F)ccc21
InChIKey: NRNLUSZSMWQZFV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 expressed in HEK293 cells using [3H]DDPDE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.5, ALogP 4.5, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CCCN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2cc(C(C)C)ccc21
InChIKey: GNSAWYAGGAXSHN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 expressed in HEK293 cells using [3H]DDPDE radioligand
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 410.65, ALogP 6.26, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CC(C)c1ccc2c(c1)C1(CCN(CC3CCCCCCC3)CC1)C(=O)N2C
InChIKey: BRGXPHSPNFIBJM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 expressed in HEK293 cells using [3H]DDPDE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.59, ALogP 5.48, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CC(O)c2ccccc2C1c1ccccc1
InChIKey: LRNNBJBAUXSVMH-ORFBVSJDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity for rat heart muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 378.47, ALogP 3.36, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): C#CCN[C@@H]1CCc2ccc(O)cc21
InChIKey: NRSDGDXUWMMUEV-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 0.28-0.34
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 187.24, ALogP 1.6, HBA 2, HBD 2, PSA 32.26, QED 0.69
Compound (SMILES): CC(=O)OCCN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccccc21
InChIKey: PJUYFSRWEFJRNZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 expressed in HEK293 cells using [3H]DDPDE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.57, ALogP 4.29, HBA 4, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): O=C(O)CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccccc21
InChIKey: YNZSBFDIOUMLIU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 expressed in HEK293 cells using [3H]DDPDE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.52, ALogP 3.81, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCOCC2C(=O)NO)cc1
InChIKey: SEOIKBYFTLCBTF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metallopeptidase 13
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 354.38, ALogP -0.02, HBA 6, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCSCC2C(=O)NO)cc1
InChIKey: KQEHQRICYJKJLB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metallopeptidase 13
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 370.45, ALogP 0.7, HBA 6, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCNCC2C(=O)NO)cc1
InChIKey: ZTVJLUOPMWIKSV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metallopeptidase 13
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 353.4, ALogP -0.44, HBA 6, HBD 3, PSA 107.97, QED 0.38
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(Cc3cccnc3)CC2C(=O)NO)cc1
InChIKey: YCIYENASUWAOBH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metallopeptidase 13
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 444.51, ALogP 0.86, HBA 7, HBD 2, PSA 112.07, QED 0.37
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2C(=O)NO)cc1
InChIKey: VJCSPSPTFYXXJB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metallopeptidase 13
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 395.44, ALogP -0.18, HBA 6, HBD 2, PSA 116.25, QED 0.41
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2C(=O)NO)cc1
InChIKey: QFTWPDUNHCKGKX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metallopeptidase 13
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 463.54, ALogP 1.17, HBA 7, HBD 2, PSA 116.25, QED 0.38
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)OC)CC2C(=O)NO)cc1
InChIKey: XRGWUGBXRHDGDG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metallopeptidase 13
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 411.44, ALogP 0.04, HBA 7, HBD 2, PSA 125.48, QED 0.4
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)CC2C(=O)NO)cc1
InChIKey: VRUQYJXYEALKCT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metallopeptidase 13
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 431.49, ALogP -0.77, HBA 7, HBD 2, PSA 133.32, QED 0.34
Compound (SMILES): O=C(N[C@@H](Cc1cccc(Br)c1)[C@H](O)C[C@H](CCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(F)cc1)[C@H]1CCCO1
InChIKey: LYWBGGSQPWBNEU-ANHREMPLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease expressed in Escherichia coli upon incubation in pH 5.5 buffer containing Abz-Thr-Ile-p-nitrophenylalanine-Phe-Gln-Arg-NH2
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 687.45, ALogP 6.33, HBA 5, HBD 2, PSA 92.7, QED 0.22
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)N(CC)CC)CC2C(=O)NO)cc1
InChIKey: SQODILRODCBOCF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metallopeptidase 13
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 452.53, ALogP 0.73, HBA 6, HBD 2, PSA 119.49, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCCC)CC2C(=O)NO)cc1
InChIKey: CYIOQNVVHKTYRH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metallopeptidase 13
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 437.52, ALogP 0.99, HBA 6, HBD 2, PSA 116.25, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: PPAWRFGIFUUSAC-XIFNGFNVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity for GST-tagged human Bcl-2-like protein 1 E96G mutant expressed in Escherichia coli BL21 cells at 35 nM Bodipy-labelled compound after 3 hrs by fluorescence polarization assay
Measurement: Kd = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1724.94
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)C2C(=O)NO)cc1
InChIKey: CVZIHNYAZLXRRS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metallopeptidase 13
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 398.51, ALogP 1.48, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1cccc(Br)c1)[C@H](O)C[C@H](CC(C)C)S(=O)(=O)c1ccc(F)cc1
InChIKey: RVHWPGAHEOLZNT-YTCPBCGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease expressed in Escherichia coli upon incubation in pH 5.5 buffer containing Abz-Thr-Ile-p-nitrophenylalanine-Phe-Gln-Arg-NH2
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 634.61, ALogP 5.95, HBA 5, HBD 2, PSA 92.7, QED 0.23
Compound (SMILES): Cc1c(C(=O)c2ccccc2I)c2ccccc2n1CC1CCCCN1C
InChIKey: FPYAVJFDESIWFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards rat forebrain cannabinoid receptor 1 using [3H]CP-55940
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 472.37, ALogP 5.27, HBA 3, HBD 0, PSA 25.24, QED 0.38
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)cc1
InChIKey: OSNAJFJFYBDJTI-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 5.47 nM (pChEMBL 8.260000228881836)
Descriptors: MW 429.86, ALogP 2.46, HBA 5, HBD 1, PSA 88.18, QED 0.79
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cccc(Cl)c1
InChIKey: AHUTXLKOPODYFZ-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 429.86, ALogP 2.46, HBA 5, HBD 1, PSA 88.18, QED 0.79
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccccc1Cl
InChIKey: XOTGRISGKWUOHU-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 429.86, ALogP 2.46, HBA 5, HBD 1, PSA 88.18, QED 0.79
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCOCC5)c(OC)cc4cc23)c(Cl)cc1Cl
InChIKey: UNZHPVUBBKLAJR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against CDK4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.45, ALogP 6.04, HBA 8, HBD 1, PSA 88.87, QED 0.26
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cnc(Cl)s1
InChIKey: ZDLLSWMVGIODIZ-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 436.88, ALogP 1.91, HBA 7, HBD 1, PSA 101.07, QED 0.77
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)cn1
InChIKey: ZXSTZOOEFRAGJG-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 430.85, ALogP 1.85, HBA 6, HBD 1, PSA 101.07, QED 0.78
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)nc1
InChIKey: DFCKVMFGLWCSNQ-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 74.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 430.85, ALogP 1.85, HBA 6, HBD 1, PSA 101.07, QED 0.73
Compound (SMILES): CN(C[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)C(=O)c1ccc(Cl)s1
InChIKey: FAQYFCCIHWKTEZ-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 449.92, ALogP 2.86, HBA 6, HBD 0, PSA 79.39, QED 0.7
Compound (SMILES): O=C1COCCN1c1ccc(N2C[C@H](CNS(=O)(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: CJUFNXYJEONNDC-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 471.94, ALogP 2.07, HBA 7, HBD 1, PSA 105.25, QED 0.69
Compound (SMILES): N#Cc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: YIPXEQDLFGBASS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 257.3, ALogP 3.68, HBA 3, HBD 0, PSA 49.57, QED 0.7
Compound (SMILES): CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
InChIKey: HEKAIDKUDLCBRU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibitory concentration against c-Jun N-terminal kinase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.52, ALogP 6, HBA 4, HBD 1, PSA 54.88, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1
InChIKey: SZFPYBIJACMNJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.67, ALogP 6.99, HBA 4, HBD 0, PSA 58.59, QED 0.11
Compound (SMILES): CNc1ccc(/C=C/c2ccc(O)cc2)cc1
InChIKey: ZWIARAQZLULYPG-NSCUHMNNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [18F]-amyvid from amyloid-beta aggregates in alzheimer's disease patient brain homogenates after 1 hr
Measurement: Ki = 3.18 nM (pChEMBL 8.5)
Descriptors: MW 225.29, ALogP 3.6, HBA 2, HBD 2, PSA 32.26, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIKey: UKICZFWMZQMZGK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 389.48, ALogP 5.2, HBA 5, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): CN(C)C[C@H]1C[C@@H]1c1c[nH]c2ccc(C#N)cc12
InChIKey: DEMWBYUAYXJYOC-NEPJUHHUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 239.32, ALogP 2.7, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIKey: NWAUBAGBGOPJLF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.51, ALogP 5.51, HBA 5, HBD 3, PSA 92.93, QED 0.42
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIKey: GXKSGTIXGWDSGJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibitory concentration against cMET receptor tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.44, ALogP 6.05, HBA 5, HBD 3, PSA 92.93, QED 0.32
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2)c1
InChIKey: DZSUJUOJJJCWGG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory concentration against LCK
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.46, ALogP 4.89, HBA 5, HBD 3, PSA 92.93, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Cn2c3c(sc2=N)CCCC3)cc1
InChIKey: OLTZHXYLLRJLST-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by BrightGlo reporter gene assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 286.4, ALogP 3.1, HBA 4, HBD 1, PSA 45.85, QED 0.87
Compound (SMILES): Nc1ccccc1CC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: VJXYJONFUZXZJZ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 297.14, ALogP -0.19, HBA 4, HBD 6, PSA 161.31, QED 0.33
Compound (SMILES): O=P(O)(O)C(Nc1cccc(Br)c1)P(=O)(O)O
InChIKey: SYHPXVAOJHTCRU-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibition of Trypanosoma cruzi hexokinase in presence of ATP, 2 mM D-glucose and 3 mM MgCl2 by competitive inhibition assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 346.01, ALogP 1.5, HBA 3, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cccc(NC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: VPXZTOOBAWPNGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.11, ALogP 0.65, HBA 5, HBD 5, PSA 170.23, QED 0.3
Compound (SMILES): C[C@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)NC1=O
InChIKey: SDAMYSWGWHXMRT-MRXNPFEDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 422.5, ALogP 3.78, HBA 4, HBD 2, PSA 60.6, QED 0.66
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(F)cc1F
InChIKey: QGSYCKKZFPLTMQ-UBFVSLLYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human vasopressin V1a receptor
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 497.59, ALogP 3.69, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): COc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1
InChIKey: RQGHLASMYPXWEW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.38, ALogP 3.95, HBA 4, HBD 0, PSA 26.53, QED 0.71
Compound (SMILES): C/C=C1\C(=O)CC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: WDXRGPWQVHZTQJ-XCTJHIRPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.45, ALogP 4.64, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): CN[C@@H](CCOc1ccc([N+](=O)[O-])cc1)c1ccc(OC(=O)N(C)C)cc1
InChIKey: BGGBDKDNDXWHQP-SFHVURJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat AChE
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 373.41, ALogP 3.38, HBA 6, HBD 1, PSA 93.94, QED 0.56
Compound (SMILES): COc1cccc2cc(C(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)oc12
InChIKey: OVCZXWAILUTIOQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat dopamine D2 receptor using [11C] radiotracer
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 476.4, ALogP 5.08, HBA 5, HBD 1, PSA 57.95, QED 0.46
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(F)cc1
InChIKey: DNJSBDNZKQDHAG-UBFVSLLYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human vasopressin V1a receptor
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 479.6, ALogP 3.55, HBA 3, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)ccc2F)c1)Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)ccc2F)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PFKJKZYADCSCBI-UHFFFAOYSA-H
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Inhibitory concentration against P2Y11 receptor expressed in 1321N1 astrocytoma Cells; (n=7)
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1305.23
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(N(C)C)cc1
InChIKey: LGSQMQXVZATRBF-ZONZVBGPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human vasopressin V1a receptor
Measurement: Ki > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 504.68, ALogP 3.48, HBA 4, HBD 2, PSA 81.75, QED 0.58
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
InChIKey: DIDKWCOCQJWMDJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 430.46, ALogP 2.33, HBA 6, HBD 2, PSA 112.49, QED 0.66
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(c1)C=CCN(C)[C@@H]2CCOc1ccc([N+](=O)[O-])cc1
InChIKey: XUOUWGWIRPBWCW-OAQYLSRUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat AChE
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 411.46, ALogP 4.12, HBA 6, HBD 0, PSA 85.15, QED 0.52
Compound (SMILES): Oc1cc(O)cc(-c2ccc3cc(O)ccc3c2)c1
InChIKey: CKQUMNKKOYTAST-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 16520 nM (pChEMBL 4.78000020980835)
Descriptors: MW 252.27, ALogP 3.62, HBA 3, HBD 3, PSA 60.69, QED 0.62
Compound (SMILES): C[N+]1(C)CCOC(O)(c2ccc(-c3ccc(C4(O)C[N+](C)(C)CCO4)cc3)cc2)C1.[Br-].[Br-]
InChIKey: OPYKHUMNFAMIBL-UHFFFAOYSA-L
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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 414.55, ALogP 1.86, HBA 4, HBD 2, PSA 58.92, QED 0.75
Compound (SMILES): CCCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: CYYQMAWUIRPCNW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human Adenosine A1 receptor expressed in CHO cells using 1 nM [3H]DPCPX
Measurement: Ki = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 272.32, ALogP 0.87, HBA 8, HBD 1, PSA 100.33, QED 0.76
Compound (SMILES): Cc1ccc(OC[C@H](O)[C@H](C)NC(C)C)c2c1CCC2
InChIKey: VFIDUCMKNJIJTO-BBRMVZONSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc2)C1
InChIKey: NCUVDYUSQOEZTJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.48, ALogP 5.53, HBA 4, HBD 1, PSA 49.77, QED 0.52
Compound (SMILES): N#C[C@H](Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GHZHWDWADLAOIQ-ZDUSSCGKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 2, PSA 64.25, QED 0.87
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1c1cccs1
InChIKey: GVMGFZJINUTVNQ-LROBGIAVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 using [3H]N-methylscopolamine
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 368.5, ALogP 3.93, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): Clc1cccc(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1
InChIKey: KBJGRHGRZYRRHG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 370.88, ALogP 4.41, HBA 5, HBD 2, PSA 62.98, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: HMZQULPVMKITSP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.351 nM (pChEMBL 9.460000038146973)
Descriptors: MW 293.35, ALogP 3.37, HBA 3, HBD 1, PSA 48.71, QED 0.86
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccc(Cl)c(Cl)c1
InChIKey: MSKFDCSXYJKRMY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 337.23, ALogP 4.8, HBA 2, HBD 1, PSA 24.92, QED 0.8
Compound (SMILES): Cc1cc(-c2cc(C3CC4CCC3N4)cnc2F)ccc1F
InChIKey: KUDNCXPVWDOOSQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 8.84 nM (pChEMBL 8.050000190734863)
Descriptors: MW 300.35, ALogP 3.94, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): CN1C2CCC1C(c1cnc(Cl)c(-c3ccccc3)c1)C2
InChIKey: IZAPZXWJLZOIJO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.158 nM (pChEMBL 9.800000190734863)
Descriptors: MW 298.82, ALogP 4.35, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: BZXMLCVDKDXRQY-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human cloned GLP1R expressed in BHK cells
Measurement: IC50 = 2536 nM (pChEMBL 5.599999904632568)
Descriptors: MW 563.62, ALogP 6.43, HBA 4, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CCN(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIKey: FVDONABKZHMTCY-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Inhibitory concentration against human gastric inhibitory polypeptide receptor (hGIP) mediated cAMP accumulation
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 585.63, ALogP 6.16, HBA 6, HBD 2, PSA 116.34, QED 0.36
Compound (SMILES): Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2Cl)cc1
InChIKey: GEQUKLIRKGTQOY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.171 nM (pChEMBL 9.770000457763672)
Descriptors: MW 298.82, ALogP 4.32, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(C3CC4CCC3N4)cnc2Cl)cc1
InChIKey: OMWWFOOPCXJPLJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 314.82, ALogP 4.02, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: VWMGMJYETMFVTI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 282.36, ALogP 3.8, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): Cc1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1
InChIKey: JEHDSYJSUQUUTL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 9.27 nM (pChEMBL 8.029999732971191)
Descriptors: MW 282.36, ALogP 3.8, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): COc1cccc(N(NC2=NCCN2)c2ccc(C)cc2)c1
InChIKey: NEQHKSNFFVEGHN-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human alpha-2B adrenergic receptor expressed in Chinese Hamster ovary (CHO) cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 296.37, ALogP 2.61, HBA 5, HBD 2, PSA 48.89, QED 0.85
Compound (SMILES): Cc1ccc(N(NC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: ONSCHPQYHGOIQX-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human alpha-2B adrenergic receptor expressed in Chinese Hamster ovary (CHO) cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 282.35, ALogP 2.3, HBA 5, HBD 3, PSA 59.89, QED 0.76
Compound (SMILES): CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: WBLVHHHWMJPSGY-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 480.69, ALogP 7.4, HBA 4, HBD 0, PSA 52.6, QED 0.36
Compound (SMILES): CCC(CC)(c1ccc(OCC(O)CO)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: AIKLCYAFOOBGEV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Androgen antagonistic activity as inhibitory concentration against testosterone-induced SC-3 cell proliferation
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 458.64, ALogP 4.93, HBA 5, HBD 3, PSA 79.15, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3OC)CC2)cc1N1CCN(C)CC1
InChIKey: FBDANPRMCCLYRK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Affinity towards cloned Opioid receptor kappa 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.56, ALogP 2.81, HBA 6, HBD 1, PSA 60.52, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1N1CCN(C)CC1
InChIKey: OHBRURMYVYWCLY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Affinity towards cloned Opioid receptor kappa 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.98, ALogP 3.45, HBA 5, HBD 1, PSA 51.29, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1N1CCN(C)CC1
InChIKey: PGAUZNVGTNAJSV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Affinity towards cloned Opioid receptor kappa 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.52, ALogP 2.94, HBA 5, HBD 1, PSA 51.29, QED 0.81
Compound (SMILES): COc1c(Br)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: HHHAELOQIYTSIY-DEOSSOPVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 615.5, ALogP 5.82, HBA 6, HBD 3, PSA 134.94, QED 0.22
Compound (SMILES): COc1c(I)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: LSKSBHBGNRQEFN-DEOSSOPVSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory concentration against MMP-7
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 662.5, ALogP 5.66, HBA 6, HBD 3, PSA 134.94, QED 0.2
Compound (SMILES): COc1c(C)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: PYNQNWZHEDOQHX-VWLOTQADSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory concentration against MMP-7
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 550.63, ALogP 5.37, HBA 6, HBD 3, PSA 134.94, QED 0.26
Compound (SMILES): CCc1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c2c1OC
InChIKey: LRMGKWDRORXPRE-SANMLTNESA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory concentration against MMP-7
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 564.66, ALogP 5.62, HBA 6, HBD 3, PSA 134.94, QED 0.23
Compound (SMILES): CCc1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c2c1O
InChIKey: USIMDPVZFWUXPH-VWLOTQADSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory concentration against MMP-7
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 550.63, ALogP 5.32, HBA 6, HBD 4, PSA 145.94, QED 0.22
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2ccc(Cl)c(OC(C)C)c12
InChIKey: FXZROVPZUUATHR-SANMLTNESA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory concentration against MMP-7
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 599.11, ALogP 6.49, HBA 6, HBD 3, PSA 134.94, QED 0.19
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)NCC(=O)NO)cc1
InChIKey: WHHAEBOHMHRZGW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to substrate addition measured every 15 secs for 15 mins by fluorometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 302.35, ALogP 0.65, HBA 5, HBD 3, PSA 104.73, QED 0.37
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)NO
InChIKey: YJRJYIQWWPZSTM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to substrate addition measured every 15 secs for 15 mins by fluorometric analysis
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 322.34, ALogP 1.26, HBA 5, HBD 3, PSA 104.73, QED 0.55
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1
InChIKey: NZOFHAVIEGVENV-VWLOTQADSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 557.61, ALogP 6.27, HBA 5, HBD 3, PSA 92.6, QED 0.24
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: KUFRQPKVAWMTJO-LMZWQJSESA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length HSP90 (unknown origin) expressed in Escherichia coli assessed as inhibition of ATPase activity after 3 hrs by spectrophotometric analysis
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 616.76, ALogP 1.91, HBA 10, HBD 4, PSA 169.52, QED 0.24
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1C1CCCCC1
InChIKey: FCXWHPXCAHMELT-HMTLIYDFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 using [3H]N-methylscopolamine
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 368.52, ALogP 4.4, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): O=C(O)c1c(Sc2ccccc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1
InChIKey: VUPOTURDKDMIGQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.34, ALogP 6.85, HBA 3, HBD 1, PSA 42.23, QED 0.38
Compound (SMILES): CN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S
InChIKey: TXUWMXQFNYDOEZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 259.33, ALogP 1.43, HBA 2, HBD 2, PSA 48.13, QED 0.8
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1Cc1ccccc1
InChIKey: QVJDPQPQRZODAN-WCSIJFPASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 using [3H]N-methylscopolamine
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 376.5, ALogP 4.06, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CC(O)c2ccccc2C1c1ccccc1
InChIKey: LRNNBJBAUXSVMH-ORFBVSJDSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 using [3H]N-methylscopolamine
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 378.47, ALogP 3.36, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): C#CCN[C@@H]1CCc2ccc(O)cc21
InChIKey: NRSDGDXUWMMUEV-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 0.1-0.5
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 187.24, ALogP 1.6, HBA 2, HBD 2, PSA 32.26, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: PPAWRFGIFUUSAC-XIFNGFNVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity for GST-tagged human Bcl-2-like protein 1 F97V mutant expressed in Escherichia coli BL21 cells at 35 nM Bodipy-labelled compound after 3 hrs by fluorescence polarization assay
Measurement: Kd = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1724.94
Compound (SMILES): Cc1c(C(=O)c2ccccc2I)c2ccccc2n1CC1CCCCN1C
InChIKey: FPYAVJFDESIWFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards mouse spleen cannabinoid receptor 2 using [3H]CP-55940
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 472.37, ALogP 5.27, HBA 3, HBD 0, PSA 25.24, QED 0.38
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)cc1
InChIKey: OSNAJFJFYBDJTI-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 429.86, ALogP 2.46, HBA 5, HBD 1, PSA 88.18, QED 0.79
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cccc(Cl)c1
InChIKey: AHUTXLKOPODYFZ-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 429.86, ALogP 2.46, HBA 5, HBD 1, PSA 88.18, QED 0.79