lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cnn(-c3ccccc3)c2C)cc1
InChIKey: SOLUSPIOJGWVKG-MHZLTWQESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 503.65, ALogP 4.49, HBA 6, HBD 3, PSA 97.28, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3ccc(Cl)nc32)cc1
InChIKey: YDEBBSQYSCPOHO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective agonist concentration for human PPAR gamma Gal4 construct in transactivation assay
Measurement: EC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 488.89, ALogP 7.49, HBA 4, HBD 1, PSA 64.35, QED 0.3
Compound (SMILES): COc1ccc2c(Oc3cccc(C(F)(F)F)c3)c(C(=O)O)n(-c3ccc(C(C)(C)C)cc3)c2n1
InChIKey: DWOPUXFSCVVZET-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective agonist concentration for human PPAR gamma Gal4 construct in transactivation assay
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 484.47, ALogP 6.84, HBA 5, HBD 1, PSA 73.58, QED 0.34
Compound (SMILES): COc1cccc(Oc2c(C(=O)O)n(-c3ccc(C(C)(C)C)cc3)c3nc(Cl)ccc23)c1
InChIKey: BJNDNICODBYMMF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective agonist concentration for human PPAR gamma Gal4 construct in transactivation assay
Measurement: EC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 450.92, ALogP 6.48, HBA 5, HBD 1, PSA 73.58, QED 0.35
Compound (SMILES): C#CCN(C)[C@@H]1CCc2ccccc21
InChIKey: CSVGVHNFFZWQJU-CYBMUJFWSA-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
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 185.27, ALogP 2.24, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CC1CCCCCCC1)CC2
InChIKey: DEUFHYFPEZZSNA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human opioid receptor kappa 1 expressed in HEK293 cells using 3H-U69,593 radioligand
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 326.48, ALogP 4.33, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(-c4cc(C(F)(F)F)c[nH]4)c3)c3ccc(Cl)nc32)cc1
InChIKey: SYLSYPMVJUJYMV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective agonist concentration for human PPAR gamma Gal4 construct in transactivation assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 553.97, ALogP 8.48, HBA 4, HBD 2, PSA 80.14, QED 0.21
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 616.76, ALogP 1.91, HBA 10, HBD 4, PSA 169.52, QED 0.24
Compound (SMILES): O=C1N(Cc2ccccc2)c2ccccc2C12CCN(CC1CCCCCCC1)CC2
InChIKey: KNOVIPKRXOCVMF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human opioid receptor kappa 1 expressed in HEK293 cells using 3H-U69,593 radioligand
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 416.61, ALogP 5.93, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): O=C1N(CC2CO2)c2ccccc2C12CCN(CC1CCCCCCC1)CC2
InChIKey: SIVRWHNYRCMUQF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human opioid receptor kappa 1 expressed in HEK293 cells using 3H-U69,593 radioligand
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 382.55, ALogP 4.13, HBA 3, HBD 0, PSA 36.08, QED 0.73
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1C1CCCCC1
InChIKey: FCXWHPXCAHMELT-HMTLIYDFSA-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 = 22 nM (pChEMBL 7.659999847412109)
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: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective agonist concentration for human PPAR gamma Gal4 construct in transactivation assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
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: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 259.33, ALogP 1.43, HBA 2, HBD 2, PSA 48.13, QED 0.8
Compound (SMILES): O=C1N(CC(O)CNCCN2CCOCC2)c2ccccc2C12CCN(CC1CCCCCCC1)CC2
InChIKey: RNBJHJNXUGOLGB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human opioid receptor kappa 1 expressed in HEK293 cells using 3H-U69,593 radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 512.74, ALogP 3.01, HBA 6, HBD 2, PSA 68.28, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3ccccc32)cc1
InChIKey: QEDIKMQCSOVILD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective agonist concentration for human PPAR gamma Gal4 construct in transactivation assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 453.46, ALogP 7.44, HBA 3, HBD 1, PSA 51.46, QED 0.35
Compound (SMILES): COC(=O)CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccccc21
InChIKey: HFUCMBMATFVNGH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human opioid receptor kappa 1 expressed in HEK293 cells using 3H-U69,593 radioligand
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 398.55, ALogP 3.9, HBA 4, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): CCN(Cc1ccc(C)cc1)CC(O)CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccccc21
InChIKey: AYCGNXRJKLUATE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human opioid receptor kappa 1 expressed in HEK293 cells using 3H-U69,593 radioligand
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 531.79, ALogP 5.92, HBA 4, HBD 1, PSA 47.02, QED 0.44
Compound (SMILES): COc1ccc2c(c1)N(CC1CC1)C(=O)C21CCN(CC2CCCCCCC2)CC1
InChIKey: VPULAKGHRZPYSW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human opioid receptor kappa 1 expressed in HEK293 cells using 3H-U69,593 radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.6, ALogP 5.15, HBA 3, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): CCOc1cccc(Oc2c(C(=O)O)n(-c3ccc(C(C)(C)C)cc3)c3ccccc23)c1
InChIKey: QMJXTICCXJZIPF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective agonist concentration for human PPAR gamma Gal4 construct in transactivation assay
Measurement: EC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 429.52, ALogP 6.82, HBA 4, HBD 1, PSA 60.69, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(O)c3)c3ccccc32)cc1
InChIKey: LAEBQRJVYYFVCF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective agonist concentration for human PPAR gamma Gal4 construct in transactivation assay
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 401.46, ALogP 6.12, HBA 4, HBD 2, PSA 71.69, QED 0.43
Compound (SMILES): COc1ccc2c(c1)N(C)C(=O)C21CCN(CC2CCCCCCC2)CC1
InChIKey: GUMZENWKNYMHPS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human opioid receptor kappa 1 expressed in HEK293 cells using 3H-U69,593 radioligand
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 370.54, ALogP 4.37, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): CCN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccc(OC)cc21
InChIKey: SAENFLUGFXJZCR-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 384.56, ALogP 4.76, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): COc1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3ccccc32)cc1
InChIKey: KYUONBXQBMWVRC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective agonist concentration for human PPAR gamma Gal4 construct in transactivation assay
Measurement: EC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 427.38, ALogP 6.15, HBA 4, HBD 1, PSA 60.69, QED 0.42
Compound (SMILES): CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccc(O)cc21
InChIKey: JMZGMPBGCNDQAB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human opioid receptor kappa 1 expressed in HEK293 cells using 3H-U69,593 radioligand
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human opioid receptor kappa 1 expressed in HEK293 cells using 3H-U69,593 radioligand
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human opioid receptor kappa 1 expressed in HEK293 cells using 3H-U69,593 radioligand
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
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 = 76 nM (pChEMBL 7.119999885559082)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human opioid receptor kappa 1 expressed in HEK293 cells using 3H-U69,593 radioligand
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human opioid receptor kappa 1 expressed in HEK293 cells using 3H-U69,593 radioligand
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 354.54, ALogP 4.67, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)cc1
InChIKey: AAMCSMBAZLAERM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective agonist concentration for human PPAR gamma Gal4 construct in transactivation assay
Measurement: EC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 503.9, ALogP 7.97, HBA 4, HBD 1, PSA 60.69, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3ccc(Cl)cc32)cc1
InChIKey: FOQAEWTVZXSVMU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective agonist concentration for human PPAR gamma Gal4 construct in transactivation assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 487.91, ALogP 8.09, HBA 3, HBD 1, PSA 51.46, QED 0.32
Compound (SMILES): CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2cc(C(F)(F)F)ccc21
InChIKey: ITHMFVZZJOFTDA-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 408.51, ALogP 5.38, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2cc(F)ccc21
InChIKey: NRNLUSZSMWQZFV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human opioid receptor kappa 1 expressed in HEK293 cells using 3H-U69,593 radioligand
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.5, ALogP 4.5, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3cc(Cl)ccc32)cc1
InChIKey: MWZXMGZNQGCTTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective agonist concentration for human PPAR gamma Gal4 construct in transactivation assay
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 487.91, ALogP 8.09, HBA 3, HBD 1, PSA 51.46, QED 0.32
Compound (SMILES): CCCN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2cc(C(C)C)ccc21
InChIKey: GNSAWYAGGAXSHN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human opioid receptor kappa 1 expressed in HEK293 cells using 3H-U69,593 radioligand
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human opioid receptor kappa 1 expressed in HEK293 cells using 3H-U69,593 radioligand
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 382.59, ALogP 5.48, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): CN(C)c1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1
InChIKey: IBLISPOQVZVSMS-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.46, ALogP 5.11, HBA 3, HBD 0, PSA 18.84, QED 0.66
Compound (SMILES): CCOc1ccc2c(c1)c(Oc1cccc(C(F)(F)F)c1)c(C(=O)O)n2-c1ccc(C(C)(C)C)cc1
InChIKey: HNTZJAKHWWPLFP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective agonist concentration for human PPAR gamma Gal4 construct in transactivation assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 497.51, ALogP 7.84, HBA 4, HBD 1, PSA 60.69, QED 0.29
Compound (SMILES): CC(C)COc1ccc2c(c1)c(Oc1cccc(C(F)(F)F)c1)c(C(=O)O)n2-c1ccc(C(C)(C)C)cc1
InChIKey: WRQQBPQQSNVETI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective agonist concentration for human PPAR gamma Gal4 construct in transactivation assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 525.57, ALogP 8.47, HBA 4, HBD 1, PSA 60.69, QED 0.26
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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 378.47, ALogP 3.36, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3cc(Oc4ccc[nH]4)ccc32)cc1
InChIKey: CKICIGYCPKEFTC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective agonist concentration for human PPAR gamma Gal4 construct in transactivation assay
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 534.53, ALogP 8.56, HBA 4, HBD 2, PSA 76.48, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3cc(Oc4cc(C(F)(F)F)c[nH]4)ccc32)cc1
InChIKey: NXCAPWDBSDFCJW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective agonist concentration for human PPAR gamma Gal4 construct in transactivation assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 602.53, ALogP 9.58, HBA 4, HBD 2, PSA 76.48, QED 0.19
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3cc(Oc4cc(Cl)c[nH]4)ccc32)cc1
InChIKey: UVCGQEKYMUYURA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective agonist concentration for human PPAR gamma Gal4 construct in transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 568.98, ALogP 9.21, HBA 4, HBD 2, PSA 76.48, QED 0.21
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: Inhibitory concentration towards monoamine oxidase B in rat brain was measured
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human opioid receptor kappa 1 expressed in HEK293 cells using 3H-U69,593 radioligand
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human opioid receptor kappa 1 expressed in HEK293 cells using 3H-U69,593 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(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3cccnc32)cc1
InChIKey: NXBPUZMZABUZCP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective agonist concentration for human PPAR gamma Gal4 construct in transactivation assay
Measurement: EC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 454.45, ALogP 6.83, HBA 4, HBD 1, PSA 64.35, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3ccc(-c4cc(C(F)(F)F)c[nH]4)cc3)c3cccnc32)cc1
InChIKey: BNGZAEOPLOUWIH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective agonist concentration for human PPAR gamma Gal4 construct in transactivation assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 519.52, ALogP 7.83, HBA 4, HBD 2, PSA 80.14, QED 0.25
Compound (SMILES): CN1C2CCC1[C@@H](Cc1ccccc1)C=C2Cc1ccccc1
InChIKey: YLCFOFRAQLGCNA-KPQWGBOZSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]dihydrotetrabenazine binding to vesicular monoamine transporter-2 of rat synaptic vesicle membranes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 303.45, ALogP 4.49, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C2CCC1[C@@H](Cc1ccccc1)C[C@H]2Cc1ccccc1
InChIKey: IVOKVSCIEVHNAL-FDRBHKFBSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]dihydrotetrabenazine binding to vesicular monoamine transporter-2 of rat synaptic vesicle membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 305.47, ALogP 4.57, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCOCC2C(=O)NO)cc1
InChIKey: SEOIKBYFTLCBTF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metallopeptidase 9
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metallopeptidase 9
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 370.45, ALogP 0.7, HBA 6, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CN1C2CCC1[C@@H](Cc1ccc(F)cc1)C=C2Cc1ccc(F)cc1
InChIKey: ADKBZXRUBYJYPV-YTXWROIDSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]dihydrotetrabenazine binding to vesicular monoamine transporter-2 of rat synaptic vesicle membranes
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 339.43, ALogP 4.77, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CN1C2CCC1[C@@H](Cc1ccc(F)cc1)C[C@H]2Cc1ccc(F)cc1
InChIKey: OFWHAWFSGDUVFQ-OTXOEQGISA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]dihydrotetrabenazine binding to vesicular monoamine transporter-2 of rat synaptic vesicle membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 341.44, ALogP 4.85, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCNCC2C(=O)NO)cc1
InChIKey: ZTVJLUOPMWIKSV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metallopeptidase 9
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metallopeptidase 9
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 444.51, ALogP 0.86, HBA 7, HBD 2, PSA 112.07, QED 0.37
Compound (SMILES): COc1ccc(CC2=C[C@H](Cc3ccc(OC)cc3)C3CCC2N3C)cc1
InChIKey: IIUCDLSWGJQFQI-HLJPNSHOSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]dihydrotetrabenazine binding to vesicular monoamine transporter-2 of rat synaptic vesicle membranes
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 363.5, ALogP 4.51, HBA 3, HBD 0, PSA 21.7, QED 0.71
Compound (SMILES): COc1ccc(C[C@@H]2C[C@H](Cc3ccc(OC)cc3)C3CCC2N3C)cc1
InChIKey: GVXUWMUJULZCIL-TUUBTQOTSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]dihydrotetrabenazine binding to vesicular monoamine transporter-2 of rat synaptic vesicle membranes
Measurement: Ki = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 365.52, ALogP 4.59, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2C(=O)NO)cc1
InChIKey: VJCSPSPTFYXXJB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metallopeptidase 9
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metallopeptidase 9
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 463.54, ALogP 1.17, HBA 7, HBD 2, PSA 116.25, QED 0.38
Compound (SMILES): CN1C2CCC1[C@@H](Cc1ccccc1)C(=O)[C@H]2Cc1ccccc1
InChIKey: AIZSASCLTDQWPG-WHSGIHJSSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]dihydrotetrabenazine binding to vesicular monoamine transporter-2 of rat synaptic vesicle membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 319.45, ALogP 3.75, HBA 2, HBD 0, PSA 20.31, QED 0.86
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)OC)CC2C(=O)NO)cc1
InChIKey: XRGWUGBXRHDGDG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metallopeptidase 9
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metallopeptidase 9
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 431.49, ALogP -0.77, HBA 7, HBD 2, PSA 133.32, QED 0.34
Compound (SMILES): CN1C2CCC1[C@@H](CCCc1ccccc1)C[C@H]2CCCc1ccccc1
InChIKey: KRWUAJWHGJBNDT-JVOXHRMMSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]dihydrotetrabenazine binding to vesicular monoamine transporter-2 of rat synaptic vesicle membranes
Measurement: Ki = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.57, ALogP 6.13, HBA 1, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): CN1C2CC=C(Cc3ccccc3)C1CC2
InChIKey: LOGBVZNBJWXCIB-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]dihydrotetrabenazine binding to vesicular monoamine transporter-2 of rat synaptic vesicle membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 213.32, ALogP 3.02, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CN1C2CCC1[C@H](Cc1ccccc1)CC2
InChIKey: QVIWWIYJPCZLQR-NFOMZHRRSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]dihydrotetrabenazine binding to vesicular monoamine transporter-2 of rat synaptic vesicle membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 215.34, ALogP 3.1, HBA 1, HBD 0, PSA 3.24, QED 0.73
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 = 5600 nM (pChEMBL 5.25)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metallopeptidase 9
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metallopeptidase 9
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
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 A93V mutant expressed in Escherichia coli BL21 cells at 35 nM Bodipy-labelled compound after 3 hrs by fluorescence polarization assay
Measurement: Kd = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1724.94
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)C2C(=O)NO)cc1
InChIKey: CVZIHNYAZLXRRS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metallopeptidase 9
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 398.51, ALogP 1.48, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CN1C2CCC1[C@@H](Cc1ccccc1)C(O)[C@H]2Cc1ccccc1
InChIKey: IKKJJWMPCMIRSP-SHGRKEFYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]dihydrotetrabenazine binding to vesicular monoamine transporter-2 of rat synaptic vesicle membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 321.46, ALogP 3.54, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): c1ccc(Nc2ccc3c(-c4ccccc4)n[nH]c3c2)cc1
InChIKey: UCZOJYXXXUINID-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 285.35, ALogP 4.97, HBA 2, HBD 2, PSA 40.71, QED 0.56
Compound (SMILES): Clc1ccccc1Nc1ccc2c(-c3ccccc3)[nH]nc2c1
InChIKey: DFRPRNRPOSSJQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 319.8, ALogP 5.63, HBA 2, HBD 2, PSA 40.71, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc23)cc1
InChIKey: HVLBTSWQHJSANX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 363.8, ALogP 5.33, HBA 3, HBD 3, PSA 78.01, QED 0.46
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCSC3(CCCC3)C2C(=O)NO)cc1
InChIKey: LMASIGSKSCEZDY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metallopeptidase 13
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 424.54, ALogP 2.01, HBA 6, HBD 2, PSA 95.94, QED 0.43
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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 634.61, ALogP 5.95, HBA 5, HBD 2, PSA 92.7, QED 0.23
Compound (SMILES): NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(n2c(O)nc3ccccc32)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: YYSNPBLETNIGCW-JSOSNVBQSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity against calcitonin gene related peptide receptor determined by measuring the formation of cyclic AMP in SK-N-MC cells
Measurement: Kd = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 855.63, ALogP 4.29, HBA 10, HBD 5, PSA 182.18, QED 0.13
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 = 10 nM (pChEMBL 8)
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 45 min reaction time after substrate addition.
Measurement: IC50 = 4.43 nM (pChEMBL 8.350000381469727)
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. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
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 45 min reaction time after substrate addition.
Measurement: IC50 = 6370 nM (pChEMBL 5.199999809265137)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGFr
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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 45 min reaction time after substrate addition.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 46.8 nM (pChEMBL 7.329999923706055)
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 45 min reaction time after substrate addition.
Measurement: IC50 = 90.5 nM (pChEMBL 7.039999961853027)
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. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
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. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 508 nM (pChEMBL 6.289999961853027)
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-3/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-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibitory concentration against mitogen-activated protein kinase p38-delta
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 ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
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: Inhibition constant for I-125-IMPY binding to amyloid plaques in Alzheimers disease brain homogenates
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 225.29, ALogP 3.6, HBA 2, HBD 2, PSA 32.26, QED 0.78
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: BTDHMLNFQMGPGD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Cellular inhibition of VEGF induced human KDR phosphorylation in 3T3 murine fibroblasts
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 409.9, ALogP 5.55, HBA 5, HBD 3, PSA 92.93, QED 0.41
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: LIEYHNMAMBIXPW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Cellular inhibition of VEGF induced human KDR phosphorylation in 3T3 murine fibroblasts
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 375.46, ALogP 4.89, HBA 5, HBD 3, PSA 92.93, QED 0.48
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: Cellular inhibition of VEGF induced human KDR phosphorylation in 3T3 murine fibroblasts
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 389.48, ALogP 5.2, HBA 5, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2F)c1
InChIKey: GSFKQDWVMKDKSA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Cellular inhibition of VEGF induced human KDR phosphorylation in 3T3 murine fibroblasts
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.45, ALogP 5.03, 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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro binding affinity towards human norepinephrine transporter
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 239.32, ALogP 2.7, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: BCZYLNWFHXDTAQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Cellular inhibition of VEGF induced human KDR phosphorylation in 3T3 murine fibroblasts
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.45, ALogP 5.91, HBA 5, HBD 3, PSA 92.93, QED 0.37
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIKey: NWAUBAGBGOPJLF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory concentration against LCK
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGFR
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 Steady-Glo reporter gene assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.4, ALogP 3.1, HBA 4, HBD 1, PSA 45.85, QED 0.87
Compound (SMILES): O=P(O)(O)C(Nc1cccc(CO)c1)P(=O)(O)O
InChIKey: XNWSSGDDXRUDAG-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibition of Trypanosoma cruzi hexokinase
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 297.14, ALogP 0.23, HBA 4, HBD 6, PSA 147.32, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NNC(=O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: GBIFQWZWWHMHND-MNSGAQFXSA-N
Target: Plasmepsin IV (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IM16
Assay: Inhibition constant against plasmepsin-4 of Plasmodium falciparum
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 796.55, ALogP 3.81, HBA 8, HBD 6, PSA 175.32, QED 0.17
Compound (SMILES): O=P(O)(O)C(Nc1cccc(-c2ccc(F)c(F)c2)c1)P(=O)(O)O
InChIKey: XMPAXMHSBKKACC-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibition of Trypanosoma cruzi hexokinase
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 379.19, ALogP 2.68, HBA 3, HBD 5, PSA 127.09, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc([C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)c3nnc(-c4ccc(C(C)(C)C)cc4)o3)o2)cc1
InChIKey: RMTQJSAOWJWUPX-MNSGAQFXSA-N
Target: Plasmepsin IV (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IM16
Assay: Inhibition constant against plasmepsin-4 of Plasmodium falciparum
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 760.52, ALogP 7.74, HBA 10, HBD 2, PSA 136.76, QED 0.14
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: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 297.14, ALogP -0.19, HBA 4, HBD 6, PSA 161.31, QED 0.33