lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCCCCC1
InChIKey: KHQLKMURGRQDRK-VOQZNFBZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to sigma-1 sites in guinea pig brain membranes
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.53, ALogP 3.79, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): COc1c2n(c3ccc(Cl)cc13)CCNC2
InChIKey: JJJQHZGAEPDWLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 236.7, ALogP 2.41, HBA 3, HBD 1, PSA 26.19, QED 0.82
Compound (SMILES): CCOP(=O)(O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(O)c3c2)cc1)C(=O)O
InChIKey: FBRKPFQSNPGVGM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase (DHFR)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 504.44, ALogP 1.72, HBA 10, HBD 6, PSA 209.88, QED 0.21
Compound (SMILES): COc1ccccc1CN1CCC[C@@H]1C/N=C(\S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1
InChIKey: MQBFVOJTCPVYPE-IZLXSDGUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 543.74, ALogP 5.19, HBA 4, HBD 3, PSA 69.2, QED 0.21
Compound (SMILES): Nc1nc(O)c2cc(CNc3ccc(C(=O)NC(CCP(=O)(O)O)C(=O)O)cc3)cnc2n1
InChIKey: OIGOTHHCNXEMSX-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P48760
Assay: In vitro inhibition of mouse liver Folyl-polyglutamate synthase
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 476.39, ALogP 0.68, HBA 9, HBD 7, PSA 220.88, QED 0.21
Compound (SMILES): CC(N)Cc1c[nH]c2ccc3ccccc3c12
InChIKey: DARASKZDQXPLRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 224.31, ALogP 3.21, HBA 1, HBD 2, PSA 41.81, QED 0.69
Compound (SMILES): CN(C)CCn1ccc2cc(F)c(F)cc21
InChIKey: WRKQSUFFRMEWEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 224.25, ALogP 2.48, HBA 2, HBD 0, PSA 8.17, QED 0.78
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)CC(c1ccccc1)c1ccccc1
InChIKey: RLXURWNYROPUKN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 465.44, ALogP 6.9, HBA 1, HBD 0, PSA 20.31, QED 0.36
Compound (SMILES): CC(C)CC(NC(CCNC(=O)C(C)NC(=O)OCc1ccccc1)C(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: AIJPXZSVGPKYRT-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 584.67, ALogP 2.08, HBA 7, HBD 6, PSA 183.16, QED 0.16
Compound (SMILES): OCC1Cc2ccc(Br)cc2CN1
InChIKey: SXNOASUKXWYZMT-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity against Human phenylethanolamine N-methyl-transferase
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 242.12, ALogP 1.46, HBA 2, HBD 2, PSA 32.26, QED 0.78
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(OP(=O)(O)O)cc2)O[C@H](C)[C@@H](C)O1
InChIKey: WUEHURHTEPWPPO-QZTJIDSGSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against acyl-CoA: cholesterol acyltransferase (ACAT) in microsomes from cholesterol-fed rabbit thoracic aorta
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 506.54, ALogP 5.2, HBA 5, HBD 4, PSA 126.35, QED 0.36
Compound (SMILES): CCCN(CCC)C1COc2c(cccc2-c2ccccc2)C1
InChIKey: OYEKUFKQGCYWCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cortical membranes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 309.45, ALogP 4.78, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): O=C1C(O)=C(O)O[C@@H]1[C@@H](O)CO
InChIKey: TYQCGQRIZGCHNB-JLAZNSOCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 176.12, ALogP -1.41, HBA 6, HBD 4, PSA 107.22, QED 0.41
Compound (SMILES): CC(C)Oc1cccc(CC(=O)N2CCCC(CC[N+]3(C)CCC4(CC3)NC(=O)Cc3ccccc34)(c3ccc(Cl)c(Cl)c3)C2)c1.[I-]
InChIKey: XTWCILFDCOMXNS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Neurokinin (NK1) receptor antagonistic activity was evaluated.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 663.71, ALogP 7.08, HBA 3, HBD 1, PSA 58.64, QED 0.26
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
InChIKey: IDYZIJYBMGIQMJ-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Binding affinity to human recombinant TRBP by SPR assay
Measurement: Kd = 12560 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.32, ALogP 0.66, HBA 6, HBD 2, PSA 87.46, QED 0.86
Compound (SMILES): Cc1ccc(=O)n(CC(COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)n1
InChIKey: DRMZKUIIQMVRSX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of Matrix metalloprotease-3
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 404.43, ALogP 2.39, HBA 7, HBD 1, PSA 108.45, QED 0.35
Compound (SMILES): N#Cc1ccc(-c2ccc(OCC(CN3C(=O)c4ccccc4C3=O)N(O)C=O)cc2)cc1
InChIKey: MSWYFTOHLLVIHA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of Matrix metalloprotease-3
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 441.44, ALogP 3.12, HBA 6, HBD 1, PSA 110.94, QED 0.25
Compound (SMILES): N#Cc1ccc(-c2ccc(OCC(CN3C(=O)CCC3=O)N(O)C=O)cc2)cc1
InChIKey: ZVOOITOWQYKKKH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of Matrix metalloprotease-3
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 393.4, ALogP 1.97, HBA 6, HBD 1, PSA 110.94, QED 0.32
Compound (SMILES): CCOc1ccc(-c2ccc(OCC(CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1
InChIKey: GTNUMHYGLZBCGR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease-2.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 441.48, ALogP 2.68, HBA 6, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O
InChIKey: PHEZJEYUWHETKO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibitory activity against recombinant human DHODH
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 375.37, ALogP 5.85, HBA 2, HBD 1, PSA 50.19, QED 0.49
Compound (SMILES): O=C1NC(=O)C2(CCCc3ccccc32)N1
InChIKey: OZYWLMZRNIFQPM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 216.24, ALogP 1.06, HBA 2, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): O=C1NC(=O)C2(CCc3ccccc32)N1
InChIKey: CDALGRHRPPTQPM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 202.21, ALogP 0.67, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CCCCCOc1ccc(-c2ccc(OCC(CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1
InChIKey: FQCGONNCIXUVIT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease-2.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 483.57, ALogP 3.85, HBA 6, HBD 2, PSA 108.41, QED 0.15
Compound (SMILES): COc1cc(/C=C(\C#N)c2ccccn2)ccc1O
InChIKey: VNGWLLJZPDZEQS-XYOKQWHBSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-I stimulated MCF-7 human breast tumor cell proliferation
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 252.27, ALogP 2.86, HBA 4, HBD 1, PSA 66.14, QED 0.85
Compound (SMILES): CC1(C)NC(=O)N(CC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)N(O)C=O)C1=O
InChIKey: TUACOILKNZYSRO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease-2.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 475.52, ALogP 1.68, HBA 7, HBD 2, PSA 133.32, QED 0.24
Compound (SMILES): COCCOc1ccc(-c2ccc(OCC(CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1
InChIKey: ZLPOIHFXRODFHL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease-2.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.51, ALogP 2.3, HBA 7, HBD 2, PSA 117.64, QED 0.16
Compound (SMILES): CCCOc1ccc(-c2ccc(OCC(CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1
InChIKey: DDXMPPFUPDTKNK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease-2.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 455.51, ALogP 3.07, HBA 6, HBD 2, PSA 108.41, QED 0.23
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccccn3)cc12
InChIKey: UHYGTCSPRAOTBE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzyl-indol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membrane
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 537.13, ALogP 7.86, HBA 5, HBD 1, PSA 64.35, QED 0.22
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
InChIKey: NOSIYYJFMPDDSA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.47, ALogP 4.44, HBA 4, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): O=C(CBr)NCCc1c[nH]c2ccccc12
InChIKey: TZRUZONGYSVOGE-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of N-terminal GST-tagged sheep AANAT
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 281.15, ALogP 2.22, HBA 1, HBD 2, PSA 44.89, QED 0.83
Compound (SMILES): CCC(=O)NCCc1c[nH]c2ccccc12
InChIKey: JIKOBZRNRCOBRY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 216.28, ALogP 2.24, HBA 1, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: JWZLANUHRXGDET-JVPBZIDWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Evaluated for the inhibition of [3H]DADLE binding to Opioid receptor delta 1 of guinea pig brain
Measurement: IC50 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 455.52, ALogP -0.9, HBA 6, HBD 6, PSA 176.64, QED 0.26
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: MLGCITBDCGSKQS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Compound was evaluated for inhibition of 125I[Sar1,Ile8] aII binding to rat midbrain membrane preparation Angiotensin II receptor, type 2
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 562.74, ALogP 6.49, HBA 7, HBD 1, PSA 103.18, QED 0.21
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@@H]1CCN(CCc2ccccc2)C[C@H]1C
InChIKey: MLQRZXNZHAOCHQ-DENIHFKCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards Opioid receptor delta 1 using [3H]DADLE as radioligand.
Measurement: Ki = 77.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 350.51, ALogP 4.38, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2ccccc2)C[C@@H]1C
InChIKey: MLQRZXNZHAOCHQ-UGKGYDQZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards Opioid receptor delta 1 using [3H]DADLE as radioligand.
Measurement: Ki > 1 nM (pChEMBL 9)
Descriptors: MW 350.51, ALogP 4.38, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CC1(C)NC(=O)N(CC(COc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)N(O)C=O)C1=O
InChIKey: BMCMQADGLVGIMX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease-2.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 465.43, ALogP 3.3, HBA 5, HBD 2, PSA 99.18, QED 0.27
Compound (SMILES): O=C1CCCN1CC#CCN1CCC1
InChIKey: ZOQXZSBVIOSOGM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound was evaluated for its binding affinity towards muscarinic acetylcholine receptor M2 in rat brainstem
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 192.26, ALogP 0.32, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): CCCCCCC[C@@H](O)[C@H](C)C(=O)OC
InChIKey: XDMSJOJQHDWIDO-WDEREUQCSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Evaluated for cytotoxicity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the absence of 10 nM vincristine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.32, ALogP 2.52, HBA 3, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1
InChIKey: DUGOZIWVEXMGBE-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CN1C(=O)N(CC(COc2ccc(-c3cccc(C#N)c3)cc2)N(O)C=O)C(=O)C1(C)C
InChIKey: QQFFLMZJIVBXJZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease-2.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 436.47, ALogP 2.49, HBA 6, HBD 1, PSA 114.18, QED 0.29
Compound (SMILES): CNCC#CCN1CCCC1=O
InChIKey: IJXXKPQOXOZBGY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound was evaluated for its binding affinity towards muscarinic acetylcholine receptor M2 in rat brainstem
Measurement: Ki = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 166.22, ALogP -0.17, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): CCN(C)CC#CCN1CCCC1=O
InChIKey: JSKWGKQVODJEEJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound was evaluated for its binding affinity towards muscarinic acetylcholine receptor M2 in rat brainstem
Measurement: Ki = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 194.28, ALogP 0.56, HBA 2, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): CCC1(c2ccncc2)CCC(=O)NC1=O
InChIKey: QXKJWHWUDVQATH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory activity against human placental cytochrome P450 19A1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 218.26, ALogP 1.17, HBA 3, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): N[C@@]1(C(=O)O)CN[C@@H](C(=O)O)C1
InChIKey: XZFMJVJDSYRWDQ-AWFVSMACSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Effective concentration required for agonistic activity at Metabotropic glutamate receptor 3
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 174.16, ALogP -1.78, HBA 4, HBD 4, PSA 112.65, QED 0.39
Compound (SMILES): Cc1csc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)n1
InChIKey: WWCOYKGGJVFNGO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.48, ALogP 3.1, HBA 6, HBD 1, PSA 76.13, QED 0.91
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ccccn1)C(=O)CC2
InChIKey: URWLQWBEXRFSCD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 334.42, ALogP 2.73, HBA 5, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): Cc1ccc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)nc1
InChIKey: JOOQXUJRKXIPED-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 3.04, HBA 5, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): CCCCCCC[C@H]1OC(=O)C[C@@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C
InChIKey: STAAVYLOHNGUFX-ZNKMBPQTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Evaluated for cytotoxicity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the absence of 10 nM vincristine
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 533.71, ALogP 4.93, HBA 7, HBD 0, PSA 91.37, QED 0.21
Compound (SMILES): CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: IIBYAHWJQTYFKB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation using receptor transactivation assay against hPPAR gamma
Measurement: EC50 = 73500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 361.83, ALogP 3.55, HBA 3, HBD 2, PSA 75.63, QED 0.79
Compound (SMILES): c1ccc2c(c1)Nc1ccccc1S2
InChIKey: WJFKNYWRSNBZNX-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 368.7 nM (pChEMBL 6.429999828338623)
Descriptors: MW 199.28, ALogP 3.89, HBA 2, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ncc(Cl)cc1Cl)C(=O)CC2
InChIKey: UTKWUVCLIJBSRQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.31, ALogP 4.04, HBA 5, HBD 1, PSA 76.13, QED 0.83
Compound (SMILES): CCCCCCC[C@@H](O)[C@H](C)C(=O)O[C@H](C(=O)OC)C(C)C
InChIKey: YHGSXGQBYCDWPQ-ZNMIVQPWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Evaluated for cytotoxicity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the absence of 10 nM vincristine
Measurement: IC50 > 83000 nM (pChEMBL 4.080999851226807)
Descriptors: MW 316.44, ALogP 3.08, HBA 5, HBD 1, PSA 72.83, QED 0.47
Compound (SMILES): CCN1CCN(C)C[C@@H](NC(=O)c2cc(Cl)c(NC)nc2OC)C1
InChIKey: UXEPXLWCTJUUTO-LLVKDONJSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 355.87, ALogP 1.15, HBA 6, HBD 2, PSA 69.73, QED 0.83
Compound (SMILES): CCCCCCC[C@H]1OC(=O)C[C@H](O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C
InChIKey: NJNAHFYVTBZQHU-GICWPUQQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Evaluated for cytotoxicity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the absence of 10 nM vincristine
Measurement: IC50 = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 489.65, ALogP 4.3, HBA 6, HBD 1, PSA 93.14, QED 0.41
Compound (SMILES): COc1ccc([C@H]2c3ccccc3[C@@H](c3ccc4c(c3)OCO4)[C@@H]2C(=O)O)cc1
InChIKey: QDRPQGXYQQITQV-YTFSRNRJSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to cloned human ET-B receptor
Measurement: Ki = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 388.42, ALogP 4.4, HBA 4, HBD 1, PSA 64.99, QED 0.72
Compound (SMILES): CCN1CCN(C)CC(NC(=O)c2cc(Br)c(N(C)C)nc2OC)C1
InChIKey: JHFICXQBISNVSL-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 414.35, ALogP 1.28, HBA 6, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): CCN1CCN(C)CC(NC(=O)c2cc(Br)c(NC)nc2OC)C1
InChIKey: FKDXBULKZKICQO-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 400.32, ALogP 1.26, HBA 6, HBD 2, PSA 69.73, QED 0.78
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: RINPELQWLUGERM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of Angiotensin II receptor, type 1
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 582.79, ALogP 6.8, HBA 8, HBD 1, PSA 103.18, QED 0.2
Compound (SMILES): CCCCCCC[C@H]1OC(=O)CC[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C
InChIKey: VHUIPQJPOUPXDB-PFHLPCBSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Evaluated for cytotoxicity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the absence of 10 nM vincristine
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 473.65, ALogP 5.33, HBA 5, HBD 0, PSA 72.91, QED 0.36
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: GABMQILPAPONQS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P30555
Assay: Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 576.76, ALogP 6.74, HBA 7, HBD 1, PSA 103.18, QED 0.2
Compound (SMILES): COC(=O)C[C@@H](O)[C@H](Cc1ccccc1)N(C)C(=O)OCc1ccccc1
InChIKey: NTFJSFAGMHDILF-RBUKOAKNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Evaluated for cytotoxicity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the absence of 10 nM vincristine
Measurement: IC50 > 89000 nM (pChEMBL 4.051000118255615)
Descriptors: MW 371.43, ALogP 2.79, HBA 5, HBD 1, PSA 76.07, QED 0.72
Compound (SMILES): O=C(O)c1c(O)c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc12
InChIKey: HVOMQBZOFIMPOL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 359.36, ALogP 5.11, HBA 3, HBD 2, PSA 70.42, QED 0.53
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(F)ccc(O)c2C1
InChIKey: FNKBVTBXFLSTPB-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of the compound towards 5-hydroxytryptamine 1A receptor sites, in rat striatum membranes using [3H]- sandoz 205-501 as radioligand
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 265.37, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(Cc2cccc(OC)c2)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: SRCIRAKBWHTYIX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibition of Angiotensin II receptor, type 2
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 640.81, ALogP 7.14, HBA 8, HBD 1, PSA 112.41, QED 0.14
Compound (SMILES): C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: KRKRAOXTGDJWNI-DMTCNVIQSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Ability to inhibit [3H]CGS-19,755 binding to AMPA receptors.
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 161.16, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): CC1(C)CC(=O)N(CC(COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C(=O)C1
InChIKey: RLIATYHSAHYWGM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of Matrix metalloprotease-3
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 435.48, ALogP 3, HBA 6, HBD 1, PSA 110.94, QED 0.3
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(O)c2C1
InChIKey: ASXGJMSKWNBENU-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine receptor D2
Measurement: Ki = 5072 nM (pChEMBL 5.289999961853027)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COC(=O)/C(=C\C=C\c1cc2ccccc2[nH]1)OC
InChIKey: AUGIGZGPNISFRF-WYMAPRSLSA-N
Target: V-type proton ATPase 116 kDa subunit a 1 (SINGLE PROTEIN), Gallus gallus
UniProt: Q9I8D0
Assay: Compound was tested for inhibition of V-ATPase from Chicken adrenal glands(cAG)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 257.29, ALogP 2.88, HBA 3, HBD 1, PSA 51.32, QED 0.4
Compound (SMILES): CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O
InChIKey: XDHNQDDQEHDUTM-JQWOJBOSSA-N
Target: V-type proton ATPase subunit S1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15904
Assay: Compound was tested for inhibition of V-ATPase from Chicken osteoclasts (cOc)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 622.84, ALogP 4.69, HBA 9, HBD 4, PSA 134.91, QED 0.3
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)O[C@H]1CN2CCC1CC2
InChIKey: HBNLYLTXNASDDE-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity as increased response to electrical stimulation in guinea pig ileum
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 310.78, ALogP 2.18, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): CCCN1CCCC2c3c(O)cccc3CCC21
InChIKey: PXQVPBZSEWLGIX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 61800 nM (pChEMBL 4.210000038146973)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC1(C)NC(=O)N(C[C@@H](COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)C1=O
InChIKey: IIHFBHZWJNGWRC-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease-2.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 481.43, ALogP 3.18, HBA 6, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): CCN(CC)CCCNC(=O)/C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)OC
InChIKey: QZHLOJGOYSUBAK-PSHJVPLCSA-N
Target: V-type proton ATPase 116 kDa subunit a 1 (SINGLE PROTEIN), Gallus gallus
UniProt: Q9I8D0
Assay: Compound was tested for inhibition of V-ATPase from Chicken adrenal glands(cAG)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 424.37, ALogP 4.87, HBA 3, HBD 2, PSA 57.36, QED 0.25
Compound (SMILES): CC1(C)NC(=O)N(C[C@H](COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)C1=O
InChIKey: IIHFBHZWJNGWRC-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease-2.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 481.43, ALogP 3.18, HBA 6, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): CCc1csc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)n1
InChIKey: FSLBQTAGYFUJKD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 1
Measurement: IC50 ~ 100000 nM (pChEMBL 4)
Descriptors: MW 368.51, ALogP 3.36, HBA 6, HBD 1, PSA 76.13, QED 0.88
Compound (SMILES): CC1(C)NC(=O)N(CC(COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)C1=O
InChIKey: IIHFBHZWJNGWRC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease-2.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 481.43, ALogP 3.18, HBA 6, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): CSc1csc(Sc2cc3c(cc2NS(C)(=O)=O)COC3=O)n1
InChIKey: FCRDFQWYMOBSIT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.52, ALogP 3.06, HBA 8, HBD 1, PSA 85.36, QED 0.62
Compound (SMILES): N[C@H](C(=O)O)C12CC(C(=O)O)(C1)C2
InChIKey: KNSHLWJBSDBBRH-XOJFDHPMSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: The compound was tested for inhibitory effect on second messenger formation in BHK cells expressing mGluR1a
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 185.18, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C(F)(F)F
InChIKey: KDFCROJYVJQVQK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 256.23, ALogP 2.39, HBA 1, HBD 2, PSA 44.89, QED 0.87
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: UHYQVVJUEINPTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding at serotonin 5-hydroxytryptamine 1A receptor from rat hippocampus tissue.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.51, ALogP 3.1, HBA 6, HBD 0, PSA 56.75, QED 0.61
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: ZNQUBZLVCKKPOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding at serotonin 5-hydroxytryptamine 1A receptor from rat hippocampus tissue.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 436.54, ALogP 2.73, HBA 7, HBD 0, PSA 65.98, QED 0.42
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1
InChIKey: OSSYTOVYXCAWPG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 369.43, ALogP 4.2, HBA 3, HBD 5, PSA 124.76, QED 0.27
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)Cn2cccc(NS(=O)(=O)Cc3ccccc3)c2=O)C1O
InChIKey: OSTVSACFFDGYPT-FUKCDUGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration required to inhibit human factor Xa enzyme was determined
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 462.53, ALogP -0.42, HBA 7, HBD 5, PSA 170.61, QED 0.27
Compound (SMILES): Cc1csc(Sc2cc3c(cc2NS(C)(=O)=O)COC3=O)n1
InChIKey: SJLVVNVCCNUXHZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.45, ALogP 2.64, HBA 7, HBD 1, PSA 85.36, QED 0.85
Compound (SMILES): C=Cc1csc(Sc2cc3c(cc2NS(C)(=O)=O)COC3=O)n1
InChIKey: FLVUYAPQRNSZDJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.46, ALogP 2.98, HBA 7, HBD 1, PSA 85.36, QED 0.82
Compound (SMILES): O=C(O)[C@H]1C[C@H](C(=O)O)N1
InChIKey: JMVIGOFRIJJUAW-PWNYCUMCSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 145.11, ALogP -1.11, HBA 3, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): CCc1csc(Sc2cc3c(cc2NS(C)(=O)=O)COC3=O)n1
InChIKey: FVASPVMUIHTHCA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.48, ALogP 2.9, HBA 7, HBD 1, PSA 85.36, QED 0.81
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: LTPDXYAZMVAPFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding at serotonin 5-hydroxytryptamine 1A receptor from rat hippocampus tissue.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 392.48, ALogP 2.71, HBA 6, HBD 0, PSA 56.75, QED 0.64
Compound (SMILES): CN1C(=O)N(CC(COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C(=O)C1(C)C
InChIKey: MIXVCULNWAELJE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 436.47, ALogP 2.49, HBA 6, HBD 1, PSA 114.18, QED 0.29
Compound (SMILES): COCCC1CN(c2ccccc2)NC1=O
InChIKey: JCJXJRYNFQOFBM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 220.27, ALogP 1.19, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CC1(C)CNc2c(cc(CCC(=O)N3CCN(CC(=O)N4CCOCC4)CC3)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1
InChIKey: NGSSXFJBDKWOIB-XIFFEERXSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against Serine protease chymotrypsin
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 826.07, ALogP 3.71, HBA 10, HBD 2, PSA 144.49, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: QSEQSUVWYBZMLJ-OEAKJJBVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase associated RNA-dependent DNA polymerase activity incubated for 30 mins by liquid scintillation method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 346.43, ALogP 4.61, HBA 3, HBD 2, PSA 61.69, QED 0.54
Compound (SMILES): CN1C(=O)N(CC(COc2ccc(-c3ccccc3)cc2)N(O)C=O)C(=O)C1(C)C
InChIKey: RCBZDQNYDDBSAS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease-2.
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 411.46, ALogP 2.62, HBA 5, HBD 1, PSA 90.39, QED 0.31
Compound (SMILES): CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
InChIKey: ZZHLYYDVIOPZBE-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.45, ALogP 4.49, HBA 3, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): Cc1ccc(-c2ccc(OCC(CN3C(=O)N(C)C(C)(C)C3=O)N(O)C=O)cc2)cc1
InChIKey: KLPXBGLTDZNLHF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease-2.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.49, ALogP 2.93, HBA 5, HBD 1, PSA 90.39, QED 0.3
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCN(O)C(N)=O)cc2)cc1
InChIKey: GMIPYLIWDLRSEB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of Matrix metalloprotease-3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.31, ALogP 2.37, HBA 4, HBD 2, PSA 99.58, QED 0.65
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCC(=O)O)cc2)cc1
InChIKey: JAFHGTXCEIJXQT-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of Matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.28, ALogP 3.08, HBA 3, HBD 1, PSA 70.32, QED 0.9
Compound (SMILES): CC1(C)NC(=O)N(CCC(COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C1=O
InChIKey: VKALTFMIUSHHED-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of Matrix metalloprotease-3
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 436.47, ALogP 2.54, HBA 6, HBD 2, PSA 122.97, QED 0.27
Compound (SMILES): CCCCc1ccc(-c2ccc(OCC(CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1
InChIKey: BBUKTIVKWOIGTI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease-2.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 453.54, ALogP 3.62, HBA 5, HBD 2, PSA 99.18, QED 0.23
Compound (SMILES): CN1C(=O)N(CC(COc2ccc(-c3cccnc3)cc2)N(O)C=O)C(=O)C1(C)C
InChIKey: ADMHVXMYTVXKSZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease-2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.45, ALogP 2.02, HBA 6, HBD 1, PSA 103.28, QED 0.31
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: ZWXUIJOENHRFLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding at serotonin 5-hydroxytryptamine 1A receptor from rat hippocampus tissue.
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 448.59, ALogP 4.27, HBA 6, HBD 0, PSA 56.75, QED 0.38
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1[C@@H](C(=O)O)[C@@H]1c1ccccc1
InChIKey: IFLWVSHRWAIVQF-KATARQTJSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Binding affinity towards metabotropic glutamate receptor mGluR4a
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 235.24, ALogP 0.51, HBA 3, HBD 3, PSA 100.62, QED 0.71
Compound (SMILES): N[C@H](C(=O)O)c1ccc(C(=O)O)c(O)c1
InChIKey: GXZSAQLJWLCLOX-ZETCQYMHSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Stimulation of [3H]phosphatidylinositol accumulation by rat Metabotropic glutamate receptor 4 co-expressed with Gqi9 protein in HEK 293 cells; Inactive
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 211.17, ALogP 0.17, HBA 4, HBD 4, PSA 120.85, QED 0.57
Compound (SMILES): N[C@H](C(=O)O)c1cc(O)cc(O)c1
InChIKey: HOOWCUZPEFNHDT-ZETCQYMHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist potency against cloned metabotropic glutamate receptor 5
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 183.16, ALogP 0.18, HBA 4, HBD 4, PSA 103.78, QED 0.52
Compound (SMILES): CN1C(=O)N(CCC(COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C(=O)C1(C)C
InChIKey: RNHVOKXLHUNLLK-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of Matrix metalloprotease-3
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 450.5, ALogP 2.88, HBA 6, HBD 1, PSA 114.18, QED 0.27
Compound (SMILES): Cn1cc(NS(=O)(=O)Cc2ccccc2)c(=O)n(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1=O
InChIKey: QTYFXTWDKLMQPO-MBIQTGHCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration required to inhibit human factor Xa enzyme was determined
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 493.55, ALogP -1.72, HBA 9, HBD 5, PSA 192.61, QED 0.22
Compound (SMILES): Cc1ncc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: PGUYNSUWECOWIP-BUSXIPJBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration required to inhibit human factor Xa enzyme was determined
Measurement: IC50 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 477.55, ALogP -0.71, HBA 8, HBD 5, PSA 183.5, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1nccs1)C(=O)OC2
InChIKey: TVSFBCFQMGXADL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.42, ALogP 2.34, HBA 7, HBD 1, PSA 85.36, QED 0.86
Compound (SMILES): Cc1cnc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)s1
InChIKey: SSFFYRPUPWNGCV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.48, ALogP 3.1, HBA 6, HBD 1, PSA 76.13, QED 0.91
Compound (SMILES): O=C1c2ccccc2CN1CC#CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: FIYAPXAPOMZKIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding at serotonin 5-hydroxytryptamine 1A receptor from rat hippocampus tissue.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.52, ALogP 3.08, HBA 5, HBD 0, PSA 39.68, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc2nc(N3CCNCC3)ccc2c1
InChIKey: GGDBEAVVGFNWIA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro radioligand [3H]-paroxetine from rat cortical Serotonin transporter
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 258.28, ALogP 1.55, HBA 5, HBD 1, PSA 71.3, QED 0.65
Compound (SMILES): N#Cc1ccc(-c2ccc(OCC(CN3C(=O)CNC3=O)N(O)C=O)cc2)cc1
InChIKey: JXKUSYFOHKHALF-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of Matrix metalloprotease-3
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.39, ALogP 1.37, HBA 6, HBD 2, PSA 122.97, QED 0.3
Compound (SMILES): C[C@H](C[C@@H](N)C(=O)O)C(=O)O
InChIKey: KRKRAOXTGDJWNI-QWWZWVQMSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Ability to inhibit [3H]CGS-19,755 binding to Ionotropic glutamate receptor AMPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 161.16, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): C[C@@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: KRKRAOXTGDJWNI-IMJSIDKUSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist potency against cloned Metabotropic glutamate receptor 2 (mGluR-2).
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 161.16, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: KECUOJSZXRRSCI-UCFFOFKASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration required to inhibit human factor Xa enzyme was determined
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 476.56, ALogP -0.11, HBA 7, HBD 5, PSA 170.61, QED 0.27
Compound (SMILES): O=C1c2ccccc2CN1CCOCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: ABANXTFMSGCHMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding at serotonin 5-hydroxytryptamine 1A receptor from rat hippocampus tissue.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 422.55, ALogP 3.09, HBA 6, HBD 0, PSA 48.91, QED 0.55