lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCCc2sccc2CCCCCCC(=O)O)cc1
InChIKey: WXOLUMLTFMPBIS-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Capability to inhibit the binding of [3H]LTB4 to guinea pig spleen Leukotriene B4 receptor at the concentration of 10e-5 M
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 360.52, ALogP 5.51, HBA 3, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): O=C(O)CCCCCCc1ccsc1CCCc1ccc(Cl)cc1
InChIKey: IARBAADDPALBIU-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Capability to inhibit the binding of [3H]LTB4 to guinea pig spleen Leukotriene B4 receptor at the concentration of 10e-5 M
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 364.94, ALogP 6.15, HBA 2, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): Cc1cc(CCCCCCC(=O)O)c(CCCc2ccccc2)s1
InChIKey: KXFOGJGKRSYONJ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Capability to inhibit the binding of [3H]LTB4 to guinea pig spleen Leukotriene B4 receptor at the concentration of 10e-5 M
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 344.52, ALogP 5.81, HBA 2, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2nc3c(C(=O)NC4CN5CCC4CC5)cccc3[nH]2)CC1
InChIKey: OHAHRRHFJYKMIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cerebral cortex membranes
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 502.66, ALogP 3.5, HBA 6, HBD 2, PSA 76.73, QED 0.52
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)N1CCN(c2ccncc2)CC1
InChIKey: NWZYPTBYXYPQFQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 458.54, ALogP -0.42, HBA 8, HBD 2, PSA 120.4, QED 0.6
Compound (SMILES): Cc1ccnc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: HTWCOXZWZHJHKU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 382.37, ALogP 2.91, HBA 5, HBD 1, PSA 90.87, QED 0.75
Compound (SMILES): Cc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)nc1
InChIKey: HIVJERZCQSOIRA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 382.37, ALogP 2.91, HBA 5, HBD 1, PSA 90.87, QED 0.75
Compound (SMILES): Cc1cccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: MDPLMYQXEDAJJV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 382.37, ALogP 2.91, HBA 5, HBD 1, PSA 90.87, QED 0.75
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)COCC2)NCC(=O)N1CCN(c2ncccn2)CC1
InChIKey: FVWJWNKUEGYAGT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 443.46, ALogP -1.75, HBA 9, HBD 2, PSA 142.52, QED 0.54
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)-c1ccccc1C2
InChIKey: VCYJYQQXTOICSB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 494.47, ALogP 5.9, HBA 3, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): CC1(C)OC(=O)C(Sc2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: KFKIOJSNPDLTTQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 in stably transfected chinese hamster ovary (CHO) cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 374.48, ALogP 3.93, HBA 5, HBD 0, PSA 60.44, QED 0.76
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: OEUFTIBZEDUUCK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 in stably transfected chinese hamster ovary (CHO) cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 358.42, ALogP 3.22, HBA 5, HBD 0, PSA 69.67, QED 0.79
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: CIMZKNZIVLVJNK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 397.38, ALogP 3.37, HBA 6, HBD 0, PSA 74.08, QED 0.67
Compound (SMILES): COc1cc(C2=N[C@@H](C(=O)NO)CO2)cc(OC)c1OC
InChIKey: APZSILFXLBDEPD-MRVPVSSYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase using direct deacetylase assay (DEACET) in Escherichia coli strain JB 1104
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 296.28, ALogP 0.36, HBA 7, HBD 2, PSA 98.61, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)CNCc1ccccc1)C(C)C
InChIKey: JREYQDMTYPMSPL-GSDHBNRESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 586.68, ALogP 3.93, HBA 6, HBD 3, PSA 116.84, QED 0.33
Compound (SMILES): CCCC(CCC)C(=O)/N=c1/sc(S(N)(=O)=O)nn1C
InChIKey: MWRBLUKUVJNMEJ-JLHYYAGUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 320.44, ALogP 0.77, HBA 6, HBD 1, PSA 107.41, QED 0.83
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(C3CC3)cn2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: ZLXJXNJHBCFWAG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production in CHO cells expressing human COX-2.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 399.47, ALogP 3.49, HBA 6, HBD 0, PSA 82.56, QED 0.72
Compound (SMILES): COc1cccc(NC(=O)C2CCC3C4CCC5NC(=O)C=C[C@]5(C)C4CC[C@]23C)c1
InChIKey: FMEUWASIYBNIKU-UVEGVAQISA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 422.57, ALogP 4.55, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): COc1ccccc1NC(=O)C1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@]12C
InChIKey: FFFBLUYUGVALAT-IGASQWQDSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 422.57, ALogP 4.55, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): CCCN1CCCC(c2cccc(C#N)c2)C1
InChIKey: GQRIAOUUYRIMLH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding towards Dopamine receptor D2 using [3H]spiperone from rat striatal membrane
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 228.34, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): CCN(CC)C(=O)c1[nH]c2c(c1C)C[C@H]1CN(C)CC[C@]1(c1cccc(O)c1)C2
InChIKey: DLMLWLMTUDAVSC-MHECFPHRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity against Opioid receptor delta 1 using [3H][D-Ala2, D-Leu5]-enkephalin as radioligand
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 395.55, ALogP 3.5, HBA 3, HBD 2, PSA 59.57, QED 0.83
Compound (SMILES): CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c4ccccc4c3C[C@H]2C1
InChIKey: YLTJLEXSNAEPFO-GAJHUEQPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity against Opioid receptor delta 1 using [3H][D-Ala2, D-Leu5]-enkephalin as radioligand
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 346.47, ALogP 4.25, HBA 2, HBD 2, PSA 39.26, QED 0.73
Compound (SMILES): Cc1cc(O)cc(O)c1
InChIKey: OIPPWFOQEKKFEE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of alpha-glucosidase (unknown origin) pre-incubated for 20 mins before p-nitrophenyl glycoside substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 124.14, ALogP 1.41, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): CCCC1=NC(c2ccccc2)=C(C(=O)OCC)C(CC)/C1=C(\O)SCC
InChIKey: VEVWYPYUJPDRTJ-PYCFMQQDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 387.55, ALogP 5.76, HBA 5, HBD 1, PSA 58.89, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(CC)/C(=C(/O)SCC)C1CC
InChIKey: AKZADXZKEFHHGK-FXBPSFAMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 373.52, ALogP 5.37, HBA 5, HBD 1, PSA 58.89, QED 0.52
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: RTORNQDWFDEDPT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 266.3, ALogP 3.68, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)CN)C(C)C
InChIKey: LCAIRYPZVCLRKX-UFYCRDLUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 510.58, ALogP 2.23, HBA 6, HBD 3, PSA 130.83, QED 0.42
Compound (SMILES): Cn1cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c2ccccc21
InChIKey: DSZLHPDAQPDTDC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 419.43, ALogP 4.45, HBA 5, HBD 0, PSA 56.89, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)N1CCCC1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)NCCc1ccccc1
InChIKey: NTRNTTCHZGZBAI-AHTKWCMKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its 50 percent inhibitory concentration against human thrombin factor (FIIa)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 617.7, ALogP -0.19, HBA 8, HBD 6, PSA 235.61, QED 0.07
Compound (SMILES): C/C(=C/C(F)=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: HHVLEXNKNICHEL-CBDUVFOUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 3[H]9-cis-retinoic acid binding to Retinoic acid receptor RXR-alpha expressed in CV-1 cells
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CCCN1CCC[C@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: VUEGBGWRCATKQZ-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding towards Dopamine receptor D2 using [3H]spiperone from rat striatal membrane
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 351.39, ALogP 3.5, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): COC12CCCCCCCCCC1c1ccccc1/C2=N/OCC(O)CNC(C)C
InChIKey: VEMUKSACYPYSKJ-PNHLSOANSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig trachea(IT)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.61, ALogP 4.77, HBA 5, HBD 2, PSA 63.08, QED 0.63
Compound (SMILES): CC(C)NCC(O)CO/N=C1/c2ccccc2C2CCCCC12O
InChIKey: RTKLMTIRQZCKHN-UZYVYHOESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig trachea(IT)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.44, ALogP 2.17, HBA 5, HBD 3, PSA 74.08, QED 0.7
Compound (SMILES): O=C1COCC2=C1C(c1ccc(F)c(Br)c1)C1=C(O)COCC1=N2
InChIKey: BQIRMAHGFFEOTP-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 394.2, ALogP 2.82, HBA 5, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): Cc1c(C)c2ccc(OCCc3ccccc3)cc2oc1=O
InChIKey: HPHRYPTWOLJCAG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 294.35, ALogP 4.03, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cc1cccc(COc2ccc3c(C)c(C)c(=O)oc3c2)c1
InChIKey: XZZUNARGJTUDCF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 294.35, ALogP 4.3, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CC1(C)OC(=O)C(Oc2ncccn2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: CFLVAXAAGJCMLB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production in CHO cells expressing human COX-2.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 360.39, ALogP 2.01, HBA 7, HBD 0, PSA 95.45, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cnc3ccccc3c2)cc1
InChIKey: QNEDJHHKBRZHMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 417.41, ALogP 4.51, HBA 5, HBD 0, PSA 64.85, QED 0.49
Compound (SMILES): COc1cc(CCNCC(O)CO/N=C2/c3ccccc3C3CCCCC23OC)cc(OC)c1
InChIKey: XADLEJIBRVIFNU-WCTVFOPTSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig trachea(IT)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.59, ALogP 3.67, HBA 7, HBD 2, PSA 81.54, QED 0.39
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(F)c(F)c3)cc2oc1=O
InChIKey: OAIPPRYRUKGVPD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 316.3, ALogP 4.27, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CC1(C)OC(=O)C(Oc2cccnc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: OZPCEAIPYAKBRM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production in CHO cells expressing human COX-2.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 359.4, ALogP 2.61, HBA 6, HBD 0, PSA 82.56, QED 0.78
Compound (SMILES): CCOC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OCC)c1/C=C/c1ccccc1
InChIKey: TVZNWOVBAQXKHS-WUKNDPDISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane by radioligand binding assay using [3H](R)-PIA.
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.49, ALogP 5.58, HBA 5, HBD 0, PSA 65.49, QED 0.47
Compound (SMILES): CC(C)(C)NCC(O)CO/N=C1/c2ccccc2C2CCCCC12OCCO
InChIKey: JNPZIROFILLMAS-GFMRDNFCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig trachea(IT)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 390.52, ALogP 2.58, HBA 6, HBD 3, PSA 83.31, QED 0.59
Compound (SMILES): CC(C)NCC(O)CO/N=C1/c2ccccc2C2CCCCCC12OCCO
InChIKey: VNLYTSDSKZOHNF-FLFQWRMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig trachea(IT)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.52, ALogP 2.58, HBA 6, HBD 3, PSA 83.31, QED 0.56
Compound (SMILES): Cc1ccc(OC2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(C)OC2=O)nc1
InChIKey: HPIHVVAXNOHCLX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production in CHO cells expressing human COX-2.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.43, ALogP 2.92, HBA 6, HBD 0, PSA 82.56, QED 0.77
Compound (SMILES): CC1(C)OC(=O)C(Oc2ncc(Cl)cc2Cl)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: DESBNISDYNFRCI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production in CHO cells expressing human COX-2.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.29, ALogP 3.92, HBA 6, HBD 0, PSA 82.56, QED 0.69
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CCCC2)NCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: AMNBWMSOISLXPV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.52, ALogP 0.27, HBA 6, HBD 2, PSA 107.51, QED 0.67
Compound (SMILES): Clc1ccc(Cn2c(SCc3ccccc3)nc3ccccc32)cc1
InChIKey: GCXJQZIJYZOYJU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 was determined using radioligand competition binding assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 364.9, ALogP 6.03, HBA 3, HBD 0, PSA 17.82, QED 0.4
Compound (SMILES): FC(F)(F)c1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: PYFLVLOENQIVRZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 was determined using radioligand competition binding assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 432.9, ALogP 7.05, HBA 3, HBD 0, PSA 17.82, QED 0.31
Compound (SMILES): COC12CCCCC1c1ccccc1/C2=N/OCC(O)CNC(C)(C)C
InChIKey: QJSUFVDBYKKKFH-NMWGTECJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig trachea(IT)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 360.5, ALogP 3.21, HBA 5, HBD 2, PSA 63.08, QED 0.76
Compound (SMILES): CC(C)(C)NCC(O)CO/N=C1/c2ccccc2C2CCCCCC12OCCO
InChIKey: AXLFESSRWLZLBV-DAFNUICNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig trachea(IT)
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.55, ALogP 2.97, HBA 6, HBD 3, PSA 83.31, QED 0.58
Compound (SMILES): CC(C)NCC(O)CO/N=C1/c2ccccc2C2CCCCCC12O
InChIKey: JISHLLQMYHDSFA-QOCHGBHMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig trachea(IT)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.47, ALogP 2.56, HBA 5, HBD 3, PSA 74.08, QED 0.69
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(Cl)cn2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: VRNJUSJNNZDCAE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production in CHO cells expressing human COX-2.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 393.85, ALogP 3.26, HBA 6, HBD 0, PSA 82.56, QED 0.74
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccccn2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: BXKQWMSQWNZDTH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production in CHO cells expressing human COX-2.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 359.4, ALogP 2.61, HBA 6, HBD 0, PSA 82.56, QED 0.78
Compound (SMILES): CC1(C)OC(=O)C(Oc2cccc3cnccc23)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: PRVRFYFBPULTKN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production in CHO cells expressing human COX-2.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 409.46, ALogP 3.76, HBA 6, HBD 0, PSA 82.56, QED 0.61
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(Cl)c3)cc2oc1=O
InChIKey: QYAGHNCHSVGMMO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 314.77, ALogP 4.64, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(N)c3)cc2oc1=O
InChIKey: WKMBYPRUDNQPPA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 295.34, ALogP 3.57, HBA 4, HBD 1, PSA 65.46, QED 0.59
Compound (SMILES): O[C@H]1[C@H](O)CNC[C@@H]1O
InChIKey: RMCNETIHECSPMZ-SCDXWVJYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human GCase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.3
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-DPYQTVNSSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS by cell-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CC(=O)NN(Cc1ccccc1)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)NCCc1ccccc1
InChIKey: JVQAWDWMCIUAAP-PFBJBMPXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its 50 percent inhibitory concentration against human thrombin factor (FIIa)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 605.74, ALogP 1.34, HBA 6, HBD 5, PSA 189.08, QED 0.07
Compound (SMILES): Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIKey: ZXVONLUNISGICL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 198.13, ALogP 1.52, HBA 5, HBD 1, PSA 106.51, QED 0.57
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(C(=O)OCc3ccccc3)CC(=O)N21)C(=O)c1nccs1
InChIKey: BNLHSTXGBMVOTB-JVUMBYKBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 541.63, ALogP 1.09, HBA 8, HBD 4, PSA 170.81, QED 0.15
Compound (SMILES): Fc1ccc(C(OCCN2C3CCC2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)c2ccc(F)cc2)cc1
InChIKey: UAKDULMGTDUKRO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 575.65, ALogP 8.15, HBA 3, HBD 0, PSA 21.7, QED 0.18
Compound (SMILES): O=C1[C@H](CCc2ccccc2)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2F)C(=O)N1CCCN1CCCCC1
InChIKey: DWVJIELBHVRVSO-PMERELPUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin binding to Growth hormone secretagogue receptor expressed in BHK cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 581.7, ALogP 5.31, HBA 6, HBD 1, PSA 98.32, QED 0.24
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3cccc(C(F)(F)F)c3)CCC12
InChIKey: BFRVODSGJAPDMQ-GXSBFMHBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 460.54, ALogP 5.56, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CCOC(=O)CN(NC(=O)OC(C)(C)C)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: OAJHMSKNDLLWQJ-GVDBMIGSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its 50 percent inhibitory concentration against human thrombin factor (FIIa)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 512.61, ALogP 0.36, HBA 8, HBD 4, PSA 195.51, QED 0.08
Compound (SMILES): CCCC(CCC)C(=O)NN(CC(=O)OCC)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)NCCc1ccccc1
InChIKey: ADLPRLDREQTPOB-FCEKVYKBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its 50 percent inhibitory concentration against human thrombin factor (FIIa)
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 685.87, ALogP 1.9, HBA 8, HBD 5, PSA 215.38, QED 0.03
Compound (SMILES): Cc1cccnc1-c1nc(C(F)(F)F)cn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: FXAPKJSBNXUUIT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 381.38, ALogP 3.67, HBA 5, HBD 0, PSA 64.85, QED 0.69
Compound (SMILES): Cc1ccnc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: FFUJXNQAQPQGHZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 381.38, ALogP 3.67, HBA 5, HBD 0, PSA 64.85, QED 0.69
Compound (SMILES): Cc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)nc1
InChIKey: ALPCDVIZEZUXNV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 381.38, ALogP 3.67, HBA 5, HBD 0, PSA 64.85, QED 0.69
Compound (SMILES): CC(C)Cc1ccccc1O
InChIKey: NFIDBGJMFKNGGQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 150.22, ALogP 2.59, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): CC(C)(C)c1ccccc1O
InChIKey: WJQOZHYUIDYNHM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 150.22, ALogP 2.69, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)nc(C2CCCC2)c(C(=O)OCc2ccccc2)c1C#Cc1ccccc1
InChIKey: PIBYKUXSFCWFKA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor as displacement of [3H]R-PIA from rat brain membranes
Measurement: Ki = 56200 nM (pChEMBL 4.25)
Descriptors: MW 467.57, ALogP 5.98, HBA 5, HBD 0, PSA 65.49, QED 0.33
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3cccc(Br)c3)CCC12
InChIKey: WCJXCTSAODIMPY-GXSBFMHBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 471.44, ALogP 5.3, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccc(Cl)cc3)CCC12
InChIKey: HAGLWOQGYGIGRZ-GXSBFMHBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 426.99, ALogP 5.19, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3cccc(Cl)c3)CCC12
InChIKey: RNMGUTOEDMXVAX-GXSBFMHBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 426.99, ALogP 5.19, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cncc(Br)c2)cc1
InChIKey: GAJUPZYRMFPEFR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 447.24, ALogP 3.36, HBA 5, HBD 1, PSA 90.87, QED 0.67
Compound (SMILES): CCN(CC)C(=O)c1[nH]c2c(c1C)C[C@H]1CN(CC3CC3)CC[C@]1(c1cccc(O)c1)C2
InChIKey: FZFVGUITQLZSOU-KDYSTLNUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity against Opioid receptor delta 1 using [3H][D-Ala2, D-Leu5]-enkephalin as radioligand
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 435.61, ALogP 4.28, HBA 3, HBD 2, PSA 59.57, QED 0.71
Compound (SMILES): CC1(C)OC(=O)C(Oc2cnccn2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: QTTMATFVNLBTFV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production in CHO cells expressing human COX-2.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 360.39, ALogP 2.01, HBA 7, HBD 0, PSA 95.45, QED 0.77
Compound (SMILES): CCCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: ZKCLTMKNJCSCFH-QWHMLTOOSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 3[H]9-cis-retinoic acid binding to Retinoic acid receptor RXR-alpha expressed in CV-1 cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 412.61, ALogP 7.45, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): C/C(=C/C=C(F)/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: VKZJAKMQGKQVKR-UKWPUHOFSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 3[H]9-cis-retinoic acid binding to Retinoic acid receptor RXR-alpha expressed in CV-1 cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccccc3C(F)(F)F)CCC12
InChIKey: GPGLGVIBAVITFL-NKJVGWOCSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 460.54, ALogP 5.56, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CCCC2)NCC(=O)c1ccc2ccccc2c1
InChIKey: CKBYPHXZBYAHFP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 405.45, ALogP 1.96, HBA 5, HBD 2, PSA 101.03, QED 0.61
Compound (SMILES): Fc1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: NJNVSNJGEKTATO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 was determined using radioligand competition binding assay
Measurement: Ki > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 382.89, ALogP 6.17, HBA 3, HBD 0, PSA 17.82, QED 0.38
Compound (SMILES): CCOC(=O)CN(NC(C)=O)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: YYZKHEUYNRGIBJ-ARFHVFGLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its 50 percent inhibitory concentration against human thrombin factor (FIIa)
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 454.53, ALogP -1.03, HBA 7, HBD 4, PSA 186.28, QED 0.08
Compound (SMILES): Cc1cccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: UJAMUMWHXRVKDM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 381.38, ALogP 3.67, HBA 5, HBD 0, PSA 64.85, QED 0.69
Compound (SMILES): NC(N)=NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(C(=O)[C@@H](N)Cc3ccc(O)cc3)CC(=O)N21)C(=O)c1nccs1
InChIKey: JQCDPHABYSAVRG-ZXBFEJPJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 570.68, ALogP -0.66, HBA 9, HBD 5, PSA 210.33, QED 0.1
Compound (SMILES): COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)CNCc2ccccc2)C(C)C)C(C)C)cc1
InChIKey: KJYLKYPXNIJZLI-QKDODKLFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 600.71, ALogP 3.58, HBA 6, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): CCOC(=O)c1c(C)nc(C2CCC2)c(C(=O)OCc2ccccc2)c1C#Cc1ccccc1
InChIKey: ZYFPVLHPFIAZGV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor as displacement of [3H]-CGS- 21680 from rat striatal membranes
Measurement: Ki = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 453.54, ALogP 5.59, HBA 5, HBD 0, PSA 65.49, QED 0.36
Compound (SMILES): CCOC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OCc2ccccc2)c1C#Cc1ccccc1
InChIKey: UUPFVAFMSHWOSC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor as displacement of [3H]-CGS- 21680 from rat striatal membranes
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 475.54, ALogP 5.99, HBA 5, HBD 0, PSA 65.49, QED 0.25
Compound (SMILES): COc1cncc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: GSKYUPNZVRXGSJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.37, ALogP 2.61, HBA 6, HBD 1, PSA 100.1, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2nccc3ccccc23)cc1
InChIKey: KIKYCSWMKGQRDZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 417.41, ALogP 4.51, HBA 5, HBD 0, PSA 64.85, QED 0.49
Compound (SMILES): CC1(C)OC(=O)C(Oc2ncnc3ccccc23)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: HEUMSYRGLQWJQL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production in CHO cells expressing human COX-2.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 410.45, ALogP 3.16, HBA 7, HBD 0, PSA 95.45, QED 0.61
Compound (SMILES): CCCc1c(OC(C(=O)O)c2ccccc2)c(Cl)cc2c(CC)noc12
InChIKey: WMHHNFBHKPBUTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 373.84, ALogP 5.2, HBA 4, HBD 1, PSA 72.56, QED 0.62
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccncc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: KSFXYDRCNSJZCV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production in CHO cells expressing human COX-2.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 359.4, ALogP 2.61, HBA 6, HBD 0, PSA 82.56, QED 0.78
Compound (SMILES): CCCc1c(O)c(C(=O)CC)cc(Cl)c1OC(C(=O)O)c1ccccc1
InChIKey: VRXQBTAASDYONU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 376.84, ALogP 4.8, HBA 4, HBD 2, PSA 83.83, QED 0.65
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1cccc(Br)c1
InChIKey: VIIBFNSTQHYTFU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 452.33, ALogP 1.48, HBA 6, HBD 2, PSA 101.03, QED 0.65
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)Cc2ccccc2)s1
InChIKey: CYPRFFCTABNEJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 334.4, ALogP 0.13, HBA 7, HBD 2, PSA 132.11, QED 0.8
Compound (SMILES): CSc1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: RQVZWXFEIBZKOQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 was determined using radioligand competition binding assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 411, ALogP 6.75, HBA 4, HBD 0, PSA 17.82, QED 0.33
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccc(F)cc3)CCC12
InChIKey: QRXQUYSQEGNIRQ-GXSBFMHBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 410.53, ALogP 4.68, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CCCc1nc(-c2ccccc2)c(C(=O)OCC)c(CC)c1C(=O)SCC
InChIKey: GSMBGLUYORHXJR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 385.53, ALogP 5.33, HBA 5, HBD 0, PSA 56.26, QED 0.57
Compound (SMILES): CCCOC(=O)c1c(-c2cccc(Cl)c2)nc(CC)c(C(=O)SCCC)c1CC
InChIKey: RPTCJTNYKDJGHU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 434, ALogP 6.38, HBA 5, HBD 0, PSA 56.26, QED 0.43
Compound (SMILES): CCCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCC)C1C
InChIKey: BJGGUDOLAARRLL-MNDPQUGUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor as displacement of [3H]R-PIA from rat brain membranes
Measurement: Ki = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 343.42, ALogP 4.27, HBA 5, HBD 1, PSA 68.12, QED 0.62
Compound (SMILES): NC(N)=NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(C(=O)[C@@H](N)Cc3ccc(F)cc3)CC(=O)N21)C(=O)c1nccs1
InChIKey: ZMFLEXYDURICTN-DQTVCYTJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 572.67, ALogP -0.22, HBA 8, HBD 4, PSA 190.1, QED 0.12
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3cccc4ccccc34)CC(=O)N21)C(=O)c1nccs1
InChIKey: FROGFQGOLUGXSL-LMOFDZDWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 589.72, ALogP 2.06, HBA 7, HBD 4, PSA 161.58, QED 0.12
Compound (SMILES): COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)CN)C(C)C)C(C)C)cc1
InChIKey: FGKXLMPKINEWCB-UFYCRDLUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 510.58, ALogP 1.74, HBA 6, HBD 3, PSA 130.83, QED 0.42
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)c1cccc2c1-c1ccccc1C2=O
InChIKey: QRUCJPHVVJRIMC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 425.53, ALogP 3.84, HBA 4, HBD 1, PSA 52.65, QED 0.48
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccc(C(F)(F)F)cc3)CCC12
InChIKey: RNYDPMFXJQGJJP-GXSBFMHBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 460.54, ALogP 5.56, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(OCc2ccccc2)c1
InChIKey: NJGMBFCAJFNIBI-GDNBJRDFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on 3'-processing(3'-P) of proximal DNA in an extracellular HIV-1 integrase assay in experiment 1
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 298.29, ALogP 2.82, HBA 4, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cc3ccccc3cn2)cc1
InChIKey: PFHQSXBMDDAXOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 417.41, ALogP 4.51, HBA 5, HBD 0, PSA 64.85, QED 0.49
Compound (SMILES): CCCc1cc2c(CC)noc2c(CCC)c1OC(C(=O)O)c1ccccc1
InChIKey: ZNFQACQKTCDXGN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 381.47, ALogP 5.5, HBA 4, HBD 1, PSA 72.56, QED 0.53
Compound (SMILES): CN(C)c1ccc(N2C(=O)[C@H](CCc3ccccc3)N(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)C2=S)cc1
InChIKey: BMWMTEIGSLLPED-PMERELPUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin binding to Growth hormone secretagogue receptor expressed in BHK cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 573.73, ALogP 5.73, HBA 6, HBD 1, PSA 81.25, QED 0.23
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)N1CCN(c2ccccn2)CC1
InChIKey: LNKHSTRDBYZDHX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 458.54, ALogP -0.42, HBA 8, HBD 2, PSA 120.4, QED 0.6
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc(Oc2ccccc2)cc1
InChIKey: LRORBXJLWLYGAX-UVTDQMKNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on 3'-processing(3'-P) of proximal DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.27, ALogP 3.03, HBA 4, HBD 2, PSA 83.83, QED 0.5
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CCCC2)NCC(=O)c1ccc(Br)cc1
InChIKey: ATJQMIAIWKHJSS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 434.29, ALogP 1.57, HBA 5, HBD 2, PSA 101.03, QED 0.67
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(/C(O)=C/C(=O)C(=O)O)c1
InChIKey: CHOSQOFQIWKJAT-OZDSWYPASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on 3'-processing(3'-P) of proximal DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 306.23, ALogP 0.79, HBA 6, HBD 4, PSA 149.2, QED 0.34
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccccc1S(N)(=O)=O
InChIKey: QRPSXWKUYNZGHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 298.41, ALogP 2.49, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1CC
InChIKey: MSNWJDZMEHZCQN-KNTRCKAVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor as displacement of [3H]-CGS- 21680 from rat striatal membranes
Measurement: Ki = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 343.42, ALogP 4.27, HBA 5, HBD 1, PSA 68.12, QED 0.62