lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1c(Cl)c(Cl)c2c(c1Cl)CCNC2
InChIKey: BUKGFYLSZBAHLX-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: In vitro inhibitory potency was measured against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 270.97, ALogP 3.95, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): Clc1cc2c(c(Cl)c1Cl)CNCC2
InChIKey: DYLOZSJRCGMHPX-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: In vitro inhibitory potency was measured against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 236.53, ALogP 3.29, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(F)ccc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: FPBPCDLZUPUNFJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.33, ALogP 6.85, HBA 3, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccccc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: WWQHAWQGPLJNQO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 441.34, ALogP 6.71, HBA 3, HBD 2, PSA 58.2, QED 0.37
Compound (SMILES): NS(=O)(=O)Oc1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: JREFEGGQRUQPSO-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against human steroid sulfatase
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 375.45, ALogP 2.84, HBA 5, HBD 1, PSA 99.6, QED 0.89
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: NDFUQIJCBHKFET-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 485.97, ALogP 6.26, HBA 4, HBD 2, PSA 75.63, QED 0.26
Compound (SMILES): CCn1c(=O)n(C2CCN(CC3CCCCCCC3)CC2)c2ccccc21
InChIKey: KCQGDRBBVRBNEE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor mu 1 in CHO cells
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 369.55, ALogP 4.82, HBA 4, HBD 0, PSA 30.17, QED 0.77
Compound (SMILES): N=C(N)NCc1ccccc1-c1ccc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)s1.O=C(O)C(F)(F)F
InChIKey: FRJYDNULLGUVOY-LMOVPXPDSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to HT-29 cells expressing integrin alphaV-beta5
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 501.59, ALogP 1.56, HBA 6, HBD 6, PSA 174.47, QED 0.18
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(-c3cccc(CN=C(N)N)c3)s2)C(=O)O)c(C)c1.O=C(O)C(F)(F)F
InChIKey: BQIFDLJYGGLCNX-FYZYNONXSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to HT-29 cells expressing integrin alphaV-beta5
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 543.67, ALogP 2.28, HBA 6, HBD 5, PSA 176.97, QED 0.19
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CO)CO
InChIKey: CUJUUWXZAQHCNC-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for cannabinoid receptor 1
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 364.57, ALogP 5.5, HBA 3, HBD 2, PSA 49.69, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: BPVWZPRUIFGZGN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 475.78, ALogP 7.37, HBA 3, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): O=C(OCc1ccccc1)N1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: UGTWYGSNMUJMKL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 2
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 418.43, ALogP 3.94, HBA 6, HBD 1, PSA 79.96, QED 0.55
Compound (SMILES): Oc1ccccc1/C=C/CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: MHVVFWWUGMEQPT-OQLLNIDSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55 in rat.
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 428.58, ALogP 4.83, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): Oc1ccccc1/C=C/CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: LCGMVNDXDILPJF-HWKANZROSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55 in rat.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 464.56, ALogP 5.11, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: WQKMHPRAHCQDBZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 456.35, ALogP 6.42, HBA 4, HBD 2, PSA 71.09, QED 0.37
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: KARKKKSOIYWEQV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: The compound was tested functionally in vitro for inducing 50% of the maximum alkaline phosphatase activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 611.7, ALogP 7.35, HBA 7, HBD 2, PSA 104.9, QED 0.13
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccc(OCc3ccccc3)cc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: RRERCQYOUJYEPT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 641.72, ALogP 7.26, HBA 8, HBD 2, PSA 114.13, QED 0.11
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)C2CCCC2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: ZRLJPCMXZJHLDP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 527.62, ALogP 5.82, HBA 7, HBD 2, PSA 104.9, QED 0.22
Compound (SMILES): C/C(=C\C(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]32)C1)C(C)C
InChIKey: GQPGTQPICSXROA-GGKHHMRBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro binding affinity was determined against acetylcholinesterase from torpedo californica
Measurement: Ki = 9050 nM (pChEMBL 5.039999961853027)
Descriptors: MW 456.76, ALogP 6.68, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C)ccc2NC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: MFUZCXUEYBFBMH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 434.95, ALogP 6.68, HBA 3, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): CN[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)N(C)C(C)=O)CC[C@@H]32)C1
InChIKey: WRFQFEGHCJALCO-MENSBAHOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro binding affinity was determined against butyrylcholinesterase from torpedo californica
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 388.64, ALogP 5.1, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2C(F)(F)F)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: ZLMRNIWEJLTCNK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 603.6, ALogP 6.7, HBA 7, HBD 2, PSA 104.9, QED 0.15
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc(C(F)(F)F)c2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: NHZCNROYZWMHDG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 603.6, ALogP 6.7, HBA 7, HBD 2, PSA 104.9, QED 0.15
Compound (SMILES): COc1ccc(C(=O)c2ccccc2NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)cc1
InChIKey: PELMIODEAIEBCM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 565.63, ALogP 5.69, HBA 8, HBD 2, PSA 114.13, QED 0.17
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccc(C(=O)O)cc2)C(=O)O)cc1
InChIKey: BPRSEMNWYSSWPV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 590.63, ALogP 6.31, HBA 7, HBD 3, PSA 138.96, QED 0.13
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCOc2ccc(SCl)cc2)cc1)C(=O)O
InChIKey: WNRROSMWZRSPJW-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 548.06, ALogP 6.73, HBA 6, HBD 2, PSA 84.86, QED 0.14
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCc2ccccc2C[C@H]1CS
InChIKey: MCEAHFJYQBFRCJ-KBPBESRZSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory concentration required to inhibit thermolysin (TLN)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 307.42, ALogP 2.07, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCc2ccccc2C[C@@H]1CS
InChIKey: SZYXPUAQRACFJD-CABCVRRESA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory concentration required to inhibit thermolysin
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 321.44, ALogP 2.46, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): CCC(=O)N1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: DVNQGDSJUVPOBU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 2
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 340.36, ALogP 2.54, HBA 5, HBD 1, PSA 70.73, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1Cl)C(=O)c1c[nH]c2ccccc12
InChIKey: IIOHXNRYFRSQCK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.76, ALogP 3.32, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): Oc1ccc(/C=C/CN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: CMZNUXVOUGBEOW-BQYQJAHWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55 in rat.
Measurement: Ki = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 428.58, ALogP 4.83, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): COc1cccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: KTYYNPXOHIIOHX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55 in rat.
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 444.62, ALogP 5.05, HBA 4, HBD 0, PSA 24.94, QED 0.41
Compound (SMILES): COc1ccccc1CCCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: RSSFEFAHSOYPIM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55 in rat.
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 444.62, ALogP 5.05, HBA 4, HBD 0, PSA 24.94, QED 0.41
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCc2ccccc2C[C@@H]1CS
InChIKey: MCEAHFJYQBFRCJ-KGLIPLIRSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory concentration required to inhibit thermolysin
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 307.42, ALogP 2.07, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): CN(CCOc1ccc(CC(Nc2cscc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: UCXZPJVOWPMUFS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 541.63, ALogP 5.74, HBA 8, HBD 2, PSA 104.9, QED 0.19
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCc2ccccc2C[C@H]1CS
InChIKey: SZYXPUAQRACFJD-GJZGRUSLSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 321.44, ALogP 2.46, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): O=C(CCCN1CCC(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: ISTLEDHRAMPSGK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 359.87, ALogP 5.32, HBA 2, HBD 0, PSA 20.31, QED 0.65
Compound (SMILES): O[C@H](CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: PSBXDOYFPJDNNH-HHHXNRCGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55 in rat.
Measurement: Ki = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 430.59, ALogP 4.53, HBA 4, HBD 1, PSA 35.94, QED 0.51
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccncc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: GIVAHXDXIGPVBU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 536.59, ALogP 5.08, HBA 8, HBD 2, PSA 117.79, QED 0.21
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccsc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: NUSIKGTVAZPOLW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 541.63, ALogP 5.74, HBA 8, HBD 2, PSA 104.9, QED 0.19
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1)NO
InChIKey: CITNMKKLNPYCDV-OVCLIPMQSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of acetylation of histone-4 in human T-24 cancer cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.45, ALogP 3.67, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): O=C(NCc1cccc(Cl)c1)C(=O)c1c[nH]c2ccccc12
InChIKey: JTQDBIFZWJTIIQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.76, ALogP 3.32, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): COc1ccccc1C(=O)c1ccccc1NC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O
InChIKey: IKODPYRAGXSFPD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 565.63, ALogP 5.69, HBA 8, HBD 2, PSA 114.13, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)c2ccccc2NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)cc1
InChIKey: SCZIYDLQAOTRFX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 549.63, ALogP 5.99, HBA 7, HBD 2, PSA 104.9, QED 0.18
Compound (SMILES): O=C1N[C@@H](C(=O)O)Cc2ccccc2CCCCC[C@@H]1CS
InChIKey: SEWLVLMEAAFQQO-HUUCEWRRSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory concentration required to inhibit thermolysin (TLN)
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 321.44, ALogP 2.46, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc(CO)c2)C(=O)O)cc1
InChIKey: KAGJXFTXZQLTKV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 576.65, ALogP 6.1, HBA 7, HBD 3, PSA 121.89, QED 0.14
Compound (SMILES): O=C(c1cccc(F)c1)N1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: OIFHTMLNBMLSPV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 2
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 406.39, ALogP 3.58, HBA 5, HBD 1, PSA 70.73, QED 0.55
Compound (SMILES): CC(=O)O[C@H]1[C@@H](NC(=O)C=C(C)C)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)N(C)C)CC[C@H]4[C@@H]3CC[C@@H]12
InChIKey: MTGALPCIDMQJOU-HHUFISPXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro binding affinity was determined against acetylcholinesterase from torpedo californica
Measurement: Ki = 17600 nM (pChEMBL 4.75)
Descriptors: MW 486.74, ALogP 5.59, HBA 4, HBD 1, PSA 58.64, QED 0.41
Compound (SMILES): Cc1ccccc1C(=O)c1ccccc1NC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O
InChIKey: JKCJSSANBKMGDW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 549.63, ALogP 5.99, HBA 7, HBD 2, PSA 104.9, QED 0.18
Compound (SMILES): O=C1N[C@@H](C(=O)O)Cc2ccccc2CCCCCC[C@@H]1CS
InChIKey: KGOLFZSTQPOJBW-HZPDHXFCSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory concentration required to inhibit thermolysin (TLN)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.47, ALogP 2.85, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCCc2ccccc2C[C@@H]1CS
InChIKey: KSCNYKDWJTZFRI-CVEARBPZSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory concentration required to inhibit thermolysin
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 335.47, ALogP 2.85, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): O=C(c1ccccc1F)N1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: NHPMGBFDAPCAMB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 2
Measurement: EC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 406.39, ALogP 3.58, HBA 5, HBD 1, PSA 70.73, QED 0.55
Compound (SMILES): COc1cccc(/C=C/CN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIKey: KFSJDULVAZTEOX-HWKANZROSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55 in rat.
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 478.58, ALogP 5.41, HBA 4, HBD 0, PSA 24.94, QED 0.39
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)NO)cc2)cc1OC
InChIKey: IMQKXTRDVUWCMO-BJMVGYQFSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of acetylation of histone-4 in human T-24 cancer cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 378.41, ALogP 2.02, HBA 6, HBD 3, PSA 113.96, QED 0.39
Compound (SMILES): NCCc1ccc(Cl)c(Cl)c1
InChIKey: MQPUAVYKVIHUJP-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: In vitro inhibitory potency was measured against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 190.07, ALogP 2.49, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): Cc1cccc(C(=O)c2ccccc2NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)c1
InChIKey: JJUOVIJQDCAPJD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 549.63, ALogP 5.99, HBA 7, HBD 2, PSA 104.9, QED 0.18
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccc(CN(C)C)cc2)C(=O)O)cc1
InChIKey: KQBFGNMCYBISJJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 603.72, ALogP 6.67, HBA 7, HBD 2, PSA 104.9, QED 0.14
Compound (SMILES): Cc1ccc(NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)c(C(=O)c2ccccc2)c1
InChIKey: CLDWIYLTZCNVHQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 549.63, ALogP 5.99, HBA 7, HBD 2, PSA 104.9, QED 0.18
Compound (SMILES): COc1ccccc1/C=C/CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: CDUYEXOQKSPFJG-GQCTYLIASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55 in rat.
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 478.58, ALogP 5.41, HBA 4, HBD 0, PSA 24.94, QED 0.39
Compound (SMILES): c1cc2c(cn1)C1CCC(CC2)N1
InChIKey: TXCZFZKWSPPSHR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Dissociation constant for nicotinic acetylcholine receptor alpha 7 from human neuroblastoma SH-SY5Y cells; n=3
Measurement: Kd = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 174.25, ALogP 1.82, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: WMCHMBHWRLPJKP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 264.28, ALogP 2.99, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cccc(Cl)c1NC(=O)c1sc2ccccc2c1Cl
InChIKey: UEDUPTHBCYCYHE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 475.78, ALogP 7.37, HBA 3, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)c2sc(C)nc2C)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: XBMDTXBEJOMCKZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 399.9, ALogP 5.23, HBA 4, HBD 2, PSA 71.09, QED 0.63
Compound (SMILES): CSc1ncc(Cl)c(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cc2)n1
InChIKey: BIFUGRALHILHLS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.35, ALogP 5.32, HBA 5, HBD 2, PSA 83.98, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3ccccc3c2)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: DQHQXMNEXGAPSG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 414.89, ALogP 6.31, HBA 2, HBD 2, PSA 58.2, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2Br)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: MXMBBJRAKFGEKE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.73, ALogP 5.92, HBA 2, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccccc3)cnc2n1
InChIKey: AURBMPJKJCBLSU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of dihydrofolate reductase from rat liver.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 266.31, ALogP 1.8, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): COc1ccc(OC)c(NCc2cnc3nc(N)nc(N)c3c2)c1
InChIKey: YSSYHMDWUMVMEA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from pneumocystis carinii.
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): COc1cccc(NCc2cnc3nc(N)nc(N)c3c2)c1
InChIKey: HGIQAONNGREZAK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of dihydrofolate reductase from rat liver.
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 296.33, ALogP 1.81, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): COc1ccc(COc2ccc(NC(=O)c3sc4ccccc4c3Cl)c(C(=O)Nc3ccc(Cl)cc3)c2)cc1
InChIKey: JFAQCBRVMNWZQW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 577.49, ALogP 8.3, HBA 5, HBD 2, PSA 76.66, QED 0.19
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(N2CCCC2)ccc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: RGRGMBBVLPNXOL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 510.45, ALogP 7.31, HBA 4, HBD 2, PSA 61.44, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2nccs2)c1
InChIKey: NBLNPRWCBOMBQN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.94, ALogP 5.82, HBA 5, HBD 2, PSA 71.09, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cccc(O)c1NC(=O)c1sc2ccccc2c1Cl
InChIKey: JZFBVCHXLWYIEA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 457.34, ALogP 6.42, HBA 4, HBD 3, PSA 78.43, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc(CN(C)C)c2)C(=O)O)cc1
InChIKey: XQLNYDBVDXBJPE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 603.72, ALogP 6.67, HBA 7, HBD 2, PSA 104.9, QED 0.14
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc(C(=O)O)c2)C(=O)O)cc1
InChIKey: SFNALBHHDKEQGP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 590.63, ALogP 6.31, HBA 7, HBD 3, PSA 138.96, QED 0.13
Compound (SMILES): Cc1sc(N2CCN(S(C)(=O)=O)CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: AVAFNNKIIKKSIQ-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Tested in vitro for inhibiting the 50% binding of Peroxisome proliferator activated receptor alpha
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 648.81, ALogP 4.49, HBA 9, HBD 2, PSA 129.14, QED 0.2
Compound (SMILES): COc1ccsc1C(=O)Nc1ccc(C)cc1C(=O)Nc1ccc(Cl)cc1
InChIKey: PDMDFSVXZWXYPY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.89, ALogP 5.22, HBA 4, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2sccc2Cl)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: XNJFYYHKBBYRHS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.31, ALogP 5.87, HBA 3, HBD 2, PSA 58.2, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1OC
InChIKey: YYJQTOKVRNZEPY-BJMVGYQFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory concentration against human Histone deacetylase 1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 357.37, ALogP 2.87, HBA 5, HBD 4, PSA 108.92, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2)cc1)NO
InChIKey: TWAKWKHDTZWUMO-OVCLIPMQSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of acetylation of histone-4 in human T-24 cancer cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.45, ALogP 3.67, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc(N)c2)C(=O)O)cc1
InChIKey: XTHZFZNFGAGHCA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 561.64, ALogP 6.19, HBA 7, HBD 3, PSA 127.68, QED 0.12
Compound (SMILES): O=C(NCc1ccccc1F)C(=O)c1c[nH]c2ccccc12
InChIKey: ZMKDYQONTIIETL-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 296.3, ALogP 2.81, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cc2)c1NC(=O)c1sc2ccccc2c1Cl
InChIKey: GZUZWPNOXCTYDQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 505.81, ALogP 7.37, HBA 4, HBD 2, PSA 67.43, QED 0.3
Compound (SMILES): Clc1ccc2c(c1)CNCC2
InChIKey: BLRKQLICTKRDDZ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: In vitro inhibitory potency was measured against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 167.64, ALogP 1.99, HBA 1, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(C#N)cc2)c1
InChIKey: WCBHSAUIPPLXNM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 445.93, ALogP 6.24, HBA 4, HBD 2, PSA 81.99, QED 0.39
Compound (SMILES): CN1C(=O)C(=O)c2cc(C(=O)O)ccc21
InChIKey: ROPLRWWORDJINQ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 205.17, ALogP 0.54, HBA 3, HBD 1, PSA 74.68, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2cccc(Cl)c2)c1
InChIKey: QLYZQSIMMHWDMU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 455.37, ALogP 7.02, HBA 3, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)c(C(=O)Nc3ccc(Cl)cc3)c2)CC1
InChIKey: BHWYCHMTRSNAIB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 539.49, ALogP 6.46, HBA 5, HBD 2, PSA 64.68, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2cccnc2C)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: OZHIJMYHRRHABN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 379.85, ALogP 4.86, HBA 3, HBD 2, PSA 71.09, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2sccc2Cl)c(C(=O)Nc2ccc(F)cc2)c1
InChIKey: SFGLUYLLXHBRQN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 388.85, ALogP 5.35, HBA 3, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(Br)cc2)c1
InChIKey: ZINRCTTXYKLXLO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 499.82, ALogP 7.13, HBA 3, HBD 2, PSA 58.2, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccccc2)c1
InChIKey: FYZHNHHNHSEJGK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.92, ALogP 6.37, HBA 3, HBD 2, PSA 58.2, QED 0.4
Compound (SMILES): Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: VZCWTEHKAAGLQX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 456.35, ALogP 6.29, HBA 4, HBD 3, PSA 84.22, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2C)c(C(=O)Nc2ccc(F)cc2)c1
InChIKey: VUZQMQLOGAJZPS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.49, ALogP 6.16, HBA 3, HBD 2, PSA 58.2, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2cc3ccccc3s2)c(C(=O)Nc2ccc(F)cc2)c1
InChIKey: ZHLDDMAQXYATAS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.47, ALogP 5.85, HBA 3, HBD 2, PSA 58.2, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2O)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: WHOUMWOPGIGSTK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 436.92, ALogP 6.07, HBA 4, HBD 3, PSA 78.43, QED 0.36
Compound (SMILES): CC(N)Cc1ccc(Cl)cc1
InChIKey: WWPITPSIWMXDPE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat brain synaptosome
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 169.66, ALogP 2.23, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): CCOC(=O)COc1cccc(C(=O)Nc2ccc(Cl)cc2)c1NC(=O)c1sc2ccccc2c1Cl
InChIKey: HWNLGEBALKTMJZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 543.43, ALogP 6.65, HBA 6, HBD 2, PSA 93.73, QED 0.24
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(Cl)cc2)c1NC(=O)c1sc2ccccc2c1Cl
InChIKey: VCGZVERQHWNQSW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 455.37, ALogP 7.02, HBA 3, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): Clc1ccc2c(c1)C(NCCN1CCCCC1)=Nc1cccnc1N2
InChIKey: XJFLPPCWHZCRPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 355.87, ALogP 3.95, HBA 5, HBD 2, PSA 52.55, QED 0.88
Compound (SMILES): COc1c(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cc2)sc2ccccc12
InChIKey: HMHDXNVPVJOWEH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 450.95, ALogP 6.38, HBA 4, HBD 2, PSA 67.43, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)cc2)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIKey: USYDFLLVKNQQSI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 455.37, ALogP 7.02, HBA 3, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): Clc1ccc2c(c1)C(NCCN1CCCC1)=Nc1cccnc1N2
InChIKey: RSRBLEQLYKUQRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 341.85, ALogP 3.56, HBA 5, HBD 2, PSA 52.55, QED 0.9
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: WNZKUFMPFXHFKL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 486.34, ALogP 6.62, HBA 5, HBD 2, PSA 101.34, QED 0.24
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(O)ccc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: ZICRHOIDBXHVQZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 457.34, ALogP 6.42, HBA 4, HBD 3, PSA 78.43, QED 0.31
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cccc(O)c1)N=C(N)N)C(=O)O
InChIKey: DVUKUEIZDQXDFH-KPQYALRZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards Opioid receptor delta 1 by the displacement of [3H]deltorphin-II in mouse spinal cord
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 597.68, ALogP -1.57, HBA 7, HBD 9, PSA 273.63, QED 0.06
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cccc(O)c1)N=C(N)N)[C@@H](CCCCN)C(=O)O
InChIKey: XRVZPXUXUMDJIC-CQJMVLFOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards Opioid receptor delta 1 by the displacement of [3H]deltorphin-II in mouse spinal cord
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 668.8, ALogP -1.12, HBA 8, HBD 9, PSA 290.86, QED 0.05
Compound (SMILES): C[C@@H](C(=O)O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cccc(O)c1)N(C)C
InChIKey: UVCOBGJAENAZDA-KMAVCZJNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards Opioid receptor delta 1 by the displacement of [3H]deltorphin-II in mouse spinal cord
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 597.72, ALogP 0.06, HBA 7, HBD 6, PSA 203.68, QED 0.09
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccccc2c1
InChIKey: NTNYHMJYSGPGCQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS CoV 3C-like protease
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 330.34, ALogP 2.67, HBA 3, HBD 1, PSA 80.47, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(Cl)cc2)cc1Cl
InChIKey: YHZVBOFYHUAIBQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 489.81, ALogP 7.67, HBA 3, HBD 2, PSA 58.2, QED 0.31
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1CCC(=O)O
InChIKey: MLCYRSPCPRZKNI-QPEQYQDCSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against Fibroblast growth factor receptor 1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 375.22, ALogP 3.6, HBA 2, HBD 3, PSA 82.19, QED 0.71
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(Cl)cc2)c1NC(=O)c1sc2ccccc2c1Cl
InChIKey: FWOCSTHXTYVZQH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 471.37, ALogP 6.72, HBA 4, HBD 2, PSA 67.43, QED 0.34
Compound (SMILES): CN[C@@H](Cc1cccc(O)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)C(=O)O
InChIKey: VPDOHDAYWHEQCD-IMNFJDCFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards Opioid receptor delta 1 by the displacement of [3H]deltorphin-II in mouse spinal cord
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 583.69, ALogP -0.28, HBA 7, HBD 7, PSA 212.47, QED 0.08
Compound (SMILES): CON[C@@H](Cc1cccc(O)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIKey: MCYXTTYHVRDTPF-ZMVGRULKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards Opioid receptor delta 1 by the displacement of [3H]deltorphin-II in mouse spinal cord
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 585.66, ALogP -0.69, HBA 8, HBD 8, PSA 230.49, QED 0.05
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3cccc(C)c32)c1CCC(=O)O
InChIKey: WFEYKXAXXWJCGD-JYRVWZFOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against Fibroblast growth factor receptor 1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 310.35, ALogP 3.14, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2)cc1
InChIKey: CSSVMHPMCABDCZ-XDHOZWIPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory concentration against human Histone deacetylase 1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 469.57, ALogP 5.39, HBA 4, HBD 3, PSA 101.29, QED 0.25
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1
InChIKey: GNHGMLHHGVQGSW-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS CoV 3C-like protease
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.28, ALogP 1.51, HBA 3, HBD 1, PSA 80.47, QED 0.87
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1OC
InChIKey: VHQPTGPWNAFGFE-NTEUORMPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory concentration against human Histone deacetylase 1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 453.52, ALogP 3.74, HBA 6, HBD 3, PSA 119.75, QED 0.35