lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)COC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: NXECVPHQZCMEAU-LKPSMAIBSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: The compound was tested in vitro for its inhibitory activity against human t-PA enzyme, activity expressed as IC50
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 416.48, ALogP -1.97, HBA 7, HBD 7, PSA 190.1, QED 0.17
Compound (SMILES): C/N=C(/N)N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: ZZWYWUIPVCUVLM-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 485.38, ALogP 4.27, HBA 4, HBD 3, PSA 112.71, QED 0.36
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIKey: WEYVVCKOOFYHRW-SFHVURJKSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 1 min for 7 mins by fluorimetric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.32, ALogP 2.13, HBA 7, HBD 3, PSA 121.13, QED 0.55
Compound (SMILES): CCCS(=O)(=O)NCCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: HQIPFADRUMZDIT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibitory potency for preventing ET-1 induced constriction of rat aortic rings (ETA receptor)
Measurement: Kd = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 619.77, ALogP 4.57, HBA 10, HBD 2, PSA 158.7, QED 0.22
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3ccccn3)CC1)=CCC2
InChIKey: DDSQFXURFLIECO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity measured on sigma opioid receptor using [3H]DTG as radioligand
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 363.51, ALogP 4.02, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C
InChIKey: FESCSZDQOFYRDR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 274.32, ALogP 2.48, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C(Nc1ccc(CCc2ccc(O)c(O)c2)cc1)c1ccccc1O
InChIKey: ZKKKHQQIZGSURN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat basophilic leukemia cell 5-lipoxygenase (5-LO)
Measurement: IC50  280 nM (pChEMBL 6.552999973297119)
Descriptors: MW 349.39, ALogP 3.84, HBA 4, HBD 4, PSA 89.79, QED 0.53
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(NCCN)nc21
InChIKey: MANPEIPVNZSOJW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of epidermal growth factor receptor (EGFR)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.81, ALogP 2.61, HBA 7, HBD 3, PSA 93.68, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCNCC2)cc1
InChIKey: WBZWKNANAPPRNN-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 484.39, ALogP 4.3, HBA 5, HBD 3, PSA 86.36, QED 0.49
Compound (SMILES): O=C(N[C@@H]1c2ccccc2C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: NNVINYYJNCKGRA-SHQCIBLASA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of protein kinase C beta II
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCCC2)cc1
InChIKey: DZESXFZAOQEIBS-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 469.37, ALogP 5.49, HBA 4, HBD 2, PSA 74.33, QED 0.5
Compound (SMILES): CN1CCN(C2=Cn3cccc3Sc3ccc(F)cc32)CC1
InChIKey: ZWZRVLJEYRUNHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 in rat tissue homogenate using [3H]-spiperone as radioligand
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 315.42, ALogP 3.29, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): CN1CCN(C2=Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: HJNMOCAMMZEOBF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 in rat tissue homogenate using [3H]-spiperone as radioligand
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 331.87, ALogP 3.81, HBA 4, HBD 0, PSA 11.41, QED 0.79
Compound (SMILES): N=C(N)N1CCCC(NC(=O)[C@H]2CCCN2C(=O)C(CO)NC(=O)OCc2ccccc2)C1O
InChIKey: RFUDJRCNYAUEMT-APUKJBRXSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: The compound was tested in vitro for its inhibitory activity against human t-PA enzyme, activity expressed as IC50
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 476.53, ALogP -0.94, HBA 7, HBD 6, PSA 181.31, QED 0.22
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C(=N)N
InChIKey: RTAQWGSGYVZCLM-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 471.35, ALogP 4.22, HBA 4, HBD 4, PSA 124.2, QED 0.32
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: VVEJUSYNERNRME-XGFVQVCISA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]somatostatin from human SSTR4 expressed in CHO-K1 cell membranes after 120 mins
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1389.63
Compound (SMILES): CNc1ccc(S(N)(=O)=O)cc1
InChIKey: FJVAYUUWTJKKNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 186.24, ALogP 0.38, HBA 3, HBD 2, PSA 72.19, QED 0.7
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)nc(C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: JRBPESDUWUDPLN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 454.58, ALogP 4.67, HBA 5, HBD 3, PSA 104.01, QED 0.3
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3nc(CCC(N)=O)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: CHVNHRFASUIVAZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 511.63, ALogP 3.78, HBA 6, HBD 4, PSA 147.1, QED 0.21
Compound (SMILES): O=C(CCCNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCC(=O)NCC1CCCN(CC2CCCCC2)C1
InChIKey: KUKJOLRCPDCJAJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity (Ki) against binding of [3H]NMS to membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M2
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 650.91, ALogP 6.22, HBA 4, HBD 3, PSA 90.54, QED 0.13
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCOCC2)cc1
InChIKey: MFXLFNUKBQSCAW-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 485.37, ALogP 4.73, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): N[C@@H](Cc1onc(O)c1CCc1ccccc1)C(=O)O
InChIKey: RMAUEXWXZCSOSC-NSHDSACASA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: The compound was tested for the receptor binding affinity at Metabotropic glutamate receptor 5 using established second messenger assay systems.
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 276.29, ALogP 1.12, HBA 5, HBD 3, PSA 109.58, QED 0.73
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2
InChIKey: TVQZAMVBTVNYLA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.27, ALogP 2.97, HBA 3, HBD 1, PSA 59.42, QED 0.76
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1cnccn1
InChIKey: MIOQPXBHUMVZRF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Potency on ETA receptor assessed by inhibition of the contraction induced by ET-1 in rat aortic rings
Measurement: Kd = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 690.74, ALogP 3.85, HBA 14, HBD 2, PSA 189.11, QED 0.2
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccccn1
InChIKey: ITRTVLHSTSAZIL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Potency on ETA receptor assessed by inhibition of the contraction induced by ET-1 in rat aortic rings
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 689.75, ALogP 4.46, HBA 13, HBD 2, PSA 176.22, QED 0.2
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccccc1
InChIKey: XSAFCBSWMREXMT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Potency on ETA receptor assessed by inhibition of the contraction induced by ET-1 in rat aortic rings
Measurement: Kd = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 688.76, ALogP 5.06, HBA 12, HBD 2, PSA 163.33, QED 0.19
Compound (SMILES): Oc1cc2c(c(Cl)c1O)CCNCC2c1ccccc1
InChIKey: GHWJEDJMOVUXEC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at wild type human D1R expressed in HEK293 cells assessed as effect on cAMP accumulation incubated for 10 mins by Gs-cAMP Glosensor assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): CN(C)CCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: XUUKJPBPIUZXMS-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 500.43, ALogP 4.89, HBA 5, HBD 2, PSA 77.57, QED 0.44
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)N2CCCCC2C(=O)O)c(Cl)c1Cl
InChIKey: LBFPLUWTLKUUCU-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 492.47, ALogP 6.84, HBA 3, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): O=C(N[C@@H]1Cc2ccccc2C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: SWZFTDYOTKYQHS-IHKRANBOSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of protein kinase C beta II
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): O=C(N[C@@H]1CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: IRGJDPZJEUYSKS-OQHSHRKDSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of protein kinase C beta II
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 521.48, ALogP 2.95, HBA 9, HBD 6, PSA 190.69, QED 0.2
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCC(C(=O)O)CC2)cc1
InChIKey: IMHVAYCIQQZEOV-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 527.41, ALogP 5.19, HBA 5, HBD 3, PSA 111.63, QED 0.39
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
InChIKey: AHLBNYSZXLDEJQ-FWEHEUNISA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant FAAH transfected in HEK293T cells by SDS-PAGE using rhodamine-tagged FP probe
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.75, ALogP 6.88, HBA 5, HBD 1, PSA 81.7, QED 0.09
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1
InChIKey: QWEVSVIZUBGYOE-HXUWFJFHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of human sst3 receptor expressed in CHO cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 402.5, ALogP 5.37, HBA 3, HBD 3, PSA 82.8, QED 0.42
Compound (SMILES): CNCCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: HVZQBAZMFIUZBO-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 486.4, ALogP 4.54, HBA 5, HBD 3, PSA 86.36, QED 0.41
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCC2)nc1C(=O)O
InChIKey: MAKSAWWTYOIXFZ-XZOQPEGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity was evaluated against human Endothelin A receptor
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 537.66, ALogP 4.62, HBA 6, HBD 4, PSA 138.49, QED 0.3
Compound (SMILES): CCOC(=O)C1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: YDDUXXXBYNOVBK-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 555.46, ALogP 5.67, HBA 6, HBD 2, PSA 100.63, QED 0.35
Compound (SMILES): N=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)c1ccc(F)cc1F
InChIKey: MTBMFGLKEXFYMH-HSZRJFAPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of human sst3 receptor expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.49, ALogP 5.74, HBA 2, HBD 4, PSA 80.35, QED 0.2
Compound (SMILES): COc1ccc(C(=N)N[C@H](Cc2c[nH]c3ccccc23)c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: FPROEWGCWWRFDP-XMMPIXPASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of human sst3 receptor expressed in CHO cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 435.53, ALogP 5.47, HBA 3, HBD 4, PSA 89.58, QED 0.2
Compound (SMILES): CCS(=O)(=O)NCCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: UPQGVXBBBKNPNZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibitory potency for preventing ET-1 induced constriction of rat aortic rings (ETA receptor)
Measurement: Kd = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 605.74, ALogP 4.18, HBA 10, HBD 2, PSA 158.7, QED 0.24
Compound (SMILES): Cc1cc(OCC(=O)O)ccc1Cl
InChIKey: FBGYNJKXMKWETB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 103000 nM (pChEMBL 3.990000009536743)
Descriptors: MW 200.62, ALogP 2.11, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OCCNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: XQAWVWHATMFVDD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 520.62, ALogP 3.15, HBA 10, HBD 4, PSA 168.47, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@]1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: WNVWQEYGDYDQLY-UHMNGFMKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was measured using [3H]- TIPPsi against Opioid receptor delta 1
Measurement: Ki = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 822.96, ALogP -0.57, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: DCFDUOQEXJUDGR-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 415.28, ALogP 4.35, HBA 4, HBD 3, PSA 97.11, QED 0.58
Compound (SMILES): CN(CC(=O)O)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: HYRCDHDYZCEOBC-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 487.34, ALogP 4.41, HBA 5, HBD 3, PSA 111.63, QED 0.43
Compound (SMILES): COc1ccc(-n2nc(C#CC(C)N(O)C(C)=O)cc2-c2ccc(Cl)cc2)cc1
InChIKey: LRGIPQJRKVRNOS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 409.87, ALogP 4.18, HBA 5, HBD 1, PSA 67.59, QED 0.4
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C(=N)c1ccccc1
InChIKey: PBDCKQYPVQLECO-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 532.43, ALogP 6.35, HBA 4, HBD 3, PSA 98.18, QED 0.19
Compound (SMILES): CCCCN1C(=O)C2CC2(c2ccc(N)cc2)C1=O
InChIKey: FXKAFJRRPFOCON-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) for cytochrome P450 19A1 with androstenedione
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 258.32, ALogP 1.7, HBA 3, HBD 1, PSA 63.4, QED 0.66
Compound (SMILES): O=C1Nc2ccccc2/C1=C1\CCc2cc(O)ccc21
InChIKey: VZCJCGYMMSXPBM-SSZFMOIBSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 263.3, ALogP 3.2, HBA 2, HBD 2, PSA 49.33, QED 0.72
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: YCRCGPMIFXVQLZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibitory potency for preventing sarafotoxin S6c induced constriction of rat tracheal rings (ETB receptor)
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 698.82, ALogP 4.1, HBA 12, HBD 2, PSA 171.17, QED 0.18
Compound (SMILES): C#CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: SHMVBNRYGITUQO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Potency on ETA receptor assessed by inhibition of the contraction induced by ET-1 in rat aortic rings
Measurement: Kd = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 545.62, ALogP 4.84, HBA 9, HBD 1, PSA 125.42, QED 0.29
Compound (SMILES): CCCCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: KFGFAIRWDMAAQY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 496.66, ALogP 5.7, HBA 5, HBD 3, PSA 104.01, QED 0.21
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)C2CCN2C(=O)[C@@H](CO)NC(=O)OCc2ccccc2)C1O
InChIKey: GIXXCPBLBWRNFX-LCMLCXGQSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: The compound was tested in vitro for its inhibitory activity against human t-PA enzyme, activity expressed as IC50
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 462.51, ALogP -1.33, HBA 7, HBD 6, PSA 181.31, QED 0.21
Compound (SMILES): CCOC(=O)CN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: GDKRARGNTXXOJO-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 515.4, ALogP 4.89, HBA 6, HBD 2, PSA 100.63, QED 0.39
Compound (SMILES): N=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)c1ccc(C(F)(F)F)cc1
InChIKey: JMEVASSKPVTRFP-HSZRJFAPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of human sst3 receptor expressed in CHO cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 473.5, ALogP 6.48, HBA 2, HBD 4, PSA 80.35, QED 0.17
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/C#Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OC/C=C/C#Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: WIKKPMKTBWBPIA-ZBOADBICSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human cathepsin D
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 752.86, ALogP 3.24, HBA 8, HBD 6, PSA 157.58, QED 0.11
Compound (SMILES): C[Si](C)(C)C#C/C=C/CO[C@@H](C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](O)[C@@H](OC/C=C/C#C[Si](C)(C)C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: DFKMXORVPGPUQG-HPZIPZBZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human cathepsin D
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 745.03
Compound (SMILES): C#C/C=C/CO[C@@H](C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](O)[C@@H](OC/C=C/C#C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: WNWBCHYHSCSEOL-MBHGIZPISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human cathepsin D
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 600.67, ALogP 0.41, HBA 8, HBD 6, PSA 157.58, QED 0.18
Compound (SMILES): CCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: YUKVIEGEWGDWPM-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 457.36, ALogP 5.34, HBA 4, HBD 2, PSA 74.33, QED 0.5
Compound (SMILES): CCN(CC)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: WPXKFLHKZJEIDR-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 471.39, ALogP 5.73, HBA 4, HBD 2, PSA 74.33, QED 0.44
Compound (SMILES): O=C(Nc1ccc(F)cc1F)N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1
InChIKey: JZBDUKNRWKGIPH-HSZRJFAPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of human sst3 receptor expressed in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 457.48, ALogP 5.94, HBA 2, HBD 4, PSA 85.6, QED 0.25
Compound (SMILES): C=CCN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)[C@H](C)C1
InChIKey: SGYVOQJXUAPLMV-QFQXNSOFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain
Measurement: Ki > 7463 nM (pChEMBL 5.126999855041504)
Descriptors: MW 435.61, ALogP 5.21, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCCC[C@]1(O)C=CC(=O)[C@H]1C(=O)OC
InChIKey: KWZRXBBTMLZDDX-GMAHTHKFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 380.57, ALogP 5.52, HBA 4, HBD 1, PSA 63.6, QED 0.22
Compound (SMILES): CC(CS)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: ONOCQFIXOZOPIL-KQFSYOIOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 271.38, ALogP 1.8, HBA 3, HBD 2, PSA 57.61, QED 0.77
Compound (SMILES): Nc1ncc(OCc2c(Cl)cccc2Cl)c(N)n1
InChIKey: CUPZKSSPYUFLOD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 285.13, ALogP 2.53, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): CC(O)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: FZFPHLPTMPLMFJ-SOFKNUFDSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: The compound was tested in vitro for its inhibitory activity against human t-PA enzyme, activity expressed as IC50
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 464.52, ALogP -1.04, HBA 7, HBD 7, PSA 190.1, QED 0.19
Compound (SMILES): CN(CCO)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: IZXOLASPDBAOGH-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 473.36, ALogP 4.32, HBA 5, HBD 3, PSA 94.56, QED 0.45
Compound (SMILES): COc1ccc(-n2nc(C#CCN(O)C(N)=O)cc2-c2ccc(C)cc2)cc1
InChIKey: ORCVGIFRMHFWMR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 376.42, ALogP 2.98, HBA 5, HBD 2, PSA 93.61, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(C[n+]2ccccc2)cc1
InChIKey: URJLCNVNSLJDKB-UHFFFAOYSA-O
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 478.36, ALogP 5.23, HBA 3, HBD 2, PSA 74.97, QED 0.37
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCC2)nc1C(=O)O
InChIKey: QGQSORGTKDCUOS-PKTZIBPZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 536.68, ALogP 4.35, HBA 5, HBD 5, PSA 141.14, QED 0.26
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(-c3ccccc3)noc12
InChIKey: NVVUNCYOVFKRLC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 496.03, ALogP 7.29, HBA 5, HBD 1, PSA 72.56, QED 0.17
Compound (SMILES): O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIKey: WLJNZVDCPSBLRP-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at C-terminal beta-galactosidase tagged human recombinant GPR35 expressed in CHO cells after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 388.38, ALogP 4.39, HBA 4, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): C=C(C)CN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
InChIKey: UYMDVPDHNUCPSH-BKMJKUGQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain
Measurement: Ki > 7463 nM (pChEMBL 5.126999855041504)
Descriptors: MW 419.61, ALogP 5.59, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): C=C(C)CN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)[C@@H](C)C1
InChIKey: LDLWBLOQKIBSDP-WXVAWEFUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain
Measurement: Ki > 7463 nM (pChEMBL 5.126999855041504)
Descriptors: MW 449.64, ALogP 5.6, HBA 4, HBD 0, PSA 36.02, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCOc2ccc(COc3cnc(N)nc3N)cc2)cc1
InChIKey: ZOGFTOXCTNBHOW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 1603 nM (pChEMBL 5.789999961853027)
Descriptors: MW 443.53, ALogP 2.28, HBA 8, HBD 3, PSA 142.45, QED 0.41
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2CCN(CC=C(C)C)C[C@@H]2C)cc1
InChIKey: GJTOJAHUUWXEKP-WNCULLNHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain
Measurement: Ki > 7463 nM (pChEMBL 5.126999855041504)
Descriptors: MW 433.64, ALogP 5.98, HBA 3, HBD 0, PSA 26.79, QED 0.48
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCO2)c1Cl
InChIKey: FBXIHZSULWMHJY-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 568.87, ALogP 5.43, HBA 8, HBD 2, PSA 105.15, QED 0.39
Compound (SMILES): COc1cc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC
InChIKey: RGVPOXRFEPSFGH-AWEZNQCLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.4, ALogP 2.55, HBA 6, HBD 3, PSA 80.18, QED 0.72
Compound (SMILES): C[N+]1(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CCCC1
InChIKey: BIWNMAJWUHHCTH-UHFFFAOYSA-O
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 484.41, ALogP 5.63, HBA 3, HBD 2, PSA 71.09, QED 0.45
Compound (SMILES): NC1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: RXXJCAFIVBRMFT-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 498.41, ALogP 4.82, HBA 5, HBD 3, PSA 100.35, QED 0.45
Compound (SMILES): CCCCOc1ccc(OC(C)C(=O)N(C)O)cc1
InChIKey: ZLTDKEUJOSFLPJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 267.32, ALogP 2.48, HBA 4, HBD 1, PSA 59, QED 0.47
Compound (SMILES): Cc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: OEUOOFPMSZOWIR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using estrogen response element (ERE) assay.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 456.63, ALogP 5.89, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NS(=O)(=O)c4ccccc4)nc3n2)CC1
InChIKey: YLYQCDIBBXQWFP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 586.55, ALogP 4.85, HBA 8, HBD 2, PSA 103.35, QED 0.27
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccccc1)n2C1CCCCC1
InChIKey: DIHHAPXAXYGMEH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 320.39, ALogP 4.91, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): COc1cc(COc2cnc(N)nc2N)ccc1OCCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: HLQVBNCZKIUIKS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 473.56, ALogP 2.28, HBA 9, HBD 3, PSA 151.68, QED 0.36
Compound (SMILES): N=C1OCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: QTXVVWRWTOUXLI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 484.34, ALogP 4.66, HBA 5, HBD 3, PSA 107.41, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1
InChIKey: CEGMMABBTNUSIO-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator was determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.42, ALogP 4.66, HBA 5, HBD 3, PSA 131.25, QED 0.32
Compound (SMILES): O=C(N[C@@H]1CNCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: YIZRPXUMLQCIMQ-QRIPLOBPSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of protein kinase C beta II
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 522.47, ALogP 1.37, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): O=C(N[C@@H]1c2ccccc2CC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: NNVINYYJNCKGRA-LFHRXCRSSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of protein kinase C beta II
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): O=C(N[C@@H]1c2ccccc2C[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: NNVINYYJNCKGRA-RPLLCQBOSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of protein kinase C beta II
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): C[N+](C)(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: QQJRQLNVCYHBED-UHFFFAOYSA-O
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 458.37, ALogP 5.1, HBA 3, HBD 2, PSA 71.09, QED 0.51
Compound (SMILES): CN1CCN([C@@H]2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: YQXNPUPTPJOJOV-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat striatal homogenate
Measurement: Ki = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 333.89, ALogP 3.59, HBA 4, HBD 0, PSA 11.41, QED 0.79
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/c1ccc2c(c1)OCO2)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c1ccc2c(c1)OCO2)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: YQPHDXFNFIMJRH-QSERKKIGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human cathepsin D
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 792.84, ALogP 2.91, HBA 12, HBD 6, PSA 194.5, QED 0.1
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/c1ccsc1)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c1ccsc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: TXDXOHWBGXPYCM-YTYKLZEWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human cathepsin D
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 716.88, ALogP 3.58, HBA 10, HBD 6, PSA 157.58, QED 0.11
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CC3CCC2C3)nc1C(=O)O
InChIKey: JIFWMMWFMUUHLH-MKGUMGSBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 549.67, ALogP 4.48, HBA 6, HBD 4, PSA 138.49, QED 0.29
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)CCc1ccccc1)C(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: TUMAATGEMTYBHE-STNYFRHKSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: The compound was tested in vitro for its inhibitory activity against human t-PA enzyme, activity expressed as IC50
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 484.58, ALogP -2.19, HBA 7, HBD 7, PSA 197.94, QED 0.14
Compound (SMILES): CN(C)C(=N)NC1=NC(=O)/C(=C/c2ccc(N3CCC(NC[C@H](O)COc4cccc5[nH]c(O)nc45)CC3)cc2)S1
InChIKey: VHKVLEJGDRCXNK-FVHJOOJJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibition of 125 I-Iodocyanopindolol binding to Beta-2 adrenergic receptor
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 578.7, ALogP 2.32, HBA 9, HBD 6, PSA 162.19, QED 0.13
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCN=C2S)cc1
InChIKey: TVYRWIQHXGCPIG-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 500.41, ALogP 4.99, HBA 5, HBD 3, PSA 86.69, QED 0.42
Compound (SMILES): CC(=O)NNCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: KTYNKAIXVXBDAA-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 472.33, ALogP 4.03, HBA 5, HBD 4, PSA 112.22, QED 0.39
Compound (SMILES): COc1cc(Cc2ccc(N)cc2N)cc(OC)c1OCCCNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: OKRDKXALZGYBKT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 562.69, ALogP 4.76, HBA 9, HBD 4, PSA 151.92, QED 0.14
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)[nH]c2c1
InChIKey: PDRJBDSCLNHWKG-OXJNMPFZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 449.51, ALogP 2.15, HBA 7, HBD 1, PSA 93.63, QED 0.6
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2Cc1ccccc1
InChIKey: XYKATAPFAYNVFX-OSIBBQKWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]BTCP binding to the dopamine transporter.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 379.46, ALogP 3.44, HBA 5, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCNc1ccc(N(C)C)cc1
InChIKey: GEGXYXNIUGXHFY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 452.56, ALogP 3.2, HBA 9, HBD 3, PSA 120.78, QED 0.38
Compound (SMILES): Cc1ccc2n1C=C(N1CCN(C)CC1)c1ccccc1S2
InChIKey: RLPMXJWKLTTXDD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 in rat tissue homogenate using [3H]-spiperone as radioligand
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 311.45, ALogP 3.46, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): Nc1ncc(Cc2ccc(Br)c3ccccc23)c(N)n1
InChIKey: WTVAMFYCBDVOJG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 329.2, ALogP 3.15, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): CN(C)c1cccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIKey: KTNPWLGBAAFMNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 422.91, ALogP 3.67, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): CC(C)OC(=O)C1C2CC3CCC1N3C/C2=C\c1cccs1
InChIKey: QKGBOUVISUKPLV-XYOKQWHBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]-NE reuptake at Norepinephrine transporter in rat parietal/occipital cortex
Measurement: Ki = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 317.45, ALogP 3.57, HBA 4, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCc1ccc(-c2cc(C#CC(C)N(O)C(C)=O)nn2-c2ccc(OC)cc2)cc1
InChIKey: XENSRURITZPCDA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 403.48, ALogP 4.09, HBA 5, HBD 1, PSA 67.59, QED 0.4
Compound (SMILES): COc1ccc(-n2nc(C#CC(C)N(O)C(N)=O)cc2-c2ccc(Cl)cc2)cc1
InChIKey: REPFJMCRPKRDTP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 410.86, ALogP 3.71, HBA 5, HBD 2, PSA 93.61, QED 0.39
Compound (SMILES): CN1CCCN(C2=Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: FALNVJOEUBWZEU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 in rat tissue homogenate using [3H]-spiperone as radioligand
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 345.9, ALogP 4.2, HBA 4, HBD 0, PSA 11.41, QED 0.77
Compound (SMILES): Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: GLNADSQYFUSGOU-UHFFFAOYSA-J
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 872.89, ALogP 6.67, HBA 16, HBD 8, PSA 359.42, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)NCC1C2CC3CCC1N3C/C2=C\c1cccs1
InChIKey: LZUOWUYBFWNJBN-UKTHLTGXSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]-NE reuptake at Norepinephrine transporter in rat parietal/occipital cortex
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 360.52, ALogP 4.14, HBA 4, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): Nc1ncc(NCc2cccc(Cl)c2)c(N)n1
InChIKey: KJXRIQGSJNUHQP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 249.71, ALogP 1.91, HBA 5, HBD 3, PSA 89.85, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: CTJCHXIAEPOGLF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 475.48, ALogP -1.72, HBA 9, HBD 4, PSA 204.84, QED 0.21
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: JWWDHQJUBYEROJ-FNHBQMBASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human cathepsin D
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 710.42, ALogP 1.84, HBA 8, HBD 6, PSA 157.58, QED 0.18
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/c1ccccc1)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: HXGFAZCCECFMQQ-NGDAAYTRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human cathepsin D
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 704.82, ALogP 3.45, HBA 8, HBD 6, PSA 157.58, QED 0.11