lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccccc1)NO
InChIKey: UVDDFTZLVFIQFL-VOTSOKGWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 163.18, ALogP 1.21, HBA 2, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): C/C(=C\c1ccc2ccccc2c1)C(=O)N(C)O
InChIKey: RFWYMZZGCRBEEN-PKNBQFBNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 241.29, ALogP 3.09, HBA 2, HBD 1, PSA 40.54, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)N(O)c1ccccc1
InChIKey: OSTLUPOHWIAJIK-ACCUITESSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 289.33, ALogP 4.28, HBA 2, HBD 1, PSA 40.54, QED 0.44
Compound (SMILES): CCOCCOc1ccc([P@@](=O)(OCC)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: SQYRXZTYDRVAMZ-ROTAYESASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory constant against recombinant human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki > 650 nM (pChEMBL 6.186999797821045)
Descriptors: MW 448.46, ALogP 2.89, HBA 6, HBD 2, PSA 97.33, QED 0.25
Compound (SMILES): COc1ccc(OC)c2c1CC(C)C2=O
InChIKey: PJJMKVJLFRGNKC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 206.24, ALogP 2.08, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): CC1Cc2cc3c(cc2C1=O)OCO3
InChIKey: ZSOHEKFEVDPZKH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 190.2, ALogP 1.79, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): NC(N)=NCCCC(N)C(=O)NCC1OC(OC2C(N)CC(N)C(O)C2O)C(N)C(O)C1O
InChIKey: JPBLSVNUKDDJAB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 REV (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q77Y21
Assay: Inhibitory activity against peptide binding to the RRE RNA was determined
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 478.55, ALogP -6.58, HBA 12, HBD 11, PSA 296.96, QED 0.08
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)C(CCN1CCOCC1)CC2
InChIKey: IRFDYMHWMBALRS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition constant for in vitro inhibition of [3H]spiperone binding to striatal membranes Dopamine receptor D2
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 290.41, ALogP 2.35, HBA 3, HBD 1, PSA 45.33, QED 0.93
Compound (SMILES): COc1ccc2c(c1)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)CC2=O
InChIKey: FCXJOLOVMMCCLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 395.47, ALogP 4.17, HBA 4, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC(C)C)CC(C)C2=O
InChIKey: LTSJAOJBDFVFJN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 234.29, ALogP 2.86, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): COc1ccc2c(c1OC)C(=O)C(C)C2
InChIKey: UCMACRIRPLDMDR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 206.24, ALogP 2.08, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C(=O)C(C)C2
InChIKey: VXKMGRRBRAIZKF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 176.21, ALogP 2.07, HBA 2, HBD 0, PSA 26.3, QED 0.65
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(ccc(O)c2O)C1
InChIKey: JQHSYAQISCFWOK-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity of compound for Dopamine receptor D2 using [3H]N-0437
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 263.38, ALogP 3.08, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): CCN(CC)CC.O=C(Cc1cn(CCn2ccc3cc(Cl)ccc32)c2ccccc12)NCCCCCCCCCCCCOP(=O)(O)Oc1cccc(Cl)c1
InChIKey: YKQRETUFEBYILF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Compound was evaluated for its inhibitory activity against Klenow enzyme
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 726.68, ALogP 10.36, HBA 6, HBD 2, PSA 94.72, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(OC)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QFVUNUQQZFBNDU-MTGCXMICSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 in guinea pig brain using [3H]DAMGO as radioligand.
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 1375.69
Compound (SMILES): NC(=O)CNCc1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: ZBEJIFHLSRYHPP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAOB by radioenzymatic assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 304.78, ALogP 2.49, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): Cc1ccccc1F
InChIKey: MMZYCBHLNZVROM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 110.13, ALogP 2.13, HBA 0, HBD 0, PSA 0, QED 0.48
Compound (SMILES): COc1ccc2c(c1)CC(CN1CCN(c3ccccn3)CC1)CC2=O
InChIKey: QBAMJMVYHOCCMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor
Measurement: Ki = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 351.45, ALogP 2.66, HBA 5, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): O=C1CC(CN2CCN(c3ccccn3)CC2)Cc2ccccc21
InChIKey: HFXFSRVPQGPLAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 321.42, ALogP 2.65, HBA 4, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)o1
InChIKey: TXJUTRJFNRYTHH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Enzymatic Assay for Thrombin: The thrombin assay utilizes a fluorogenic peptide substrate (Boc-VPR-AMC (R&D Systems) and was run at room temperature in an assay buffer containing 20 mM Hepes, pH 7.4, 140 mM NaCl and 0.1% Tween 20. Assay parameters were adjusted such that the assay was linear with respect to time, enzyme and substrate concentrations. Under these optimized assays conditions, IC50values were equivalent to Ki values, except in a few cases of tight binding inhibitors. Cases of tight binding or possible slow binding inhibitors were handled by the methods described in Copeland R. A. (2013) Evaluation of Enzyme Inhibitors in Drug Discovery. 2nd Ed. John Wiley and Sons, Inc., Chapters 5-7.
Measurement: Ki = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 163.13, ALogP 0.48, HBA 3, HBD 1, PSA 63.07, QED 0.61
Compound (SMILES): COc1ccc2c(c1OC)CC(C)C2=O
InChIKey: RRGLXSHXUVBPPY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 206.24, ALogP 2.08, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): COc1cc2c(c(OC)c1OC)C(=O)C(C)C2
InChIKey: NZJAFQIOSNDHPN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 236.27, ALogP 2.09, HBA 4, HBD 0, PSA 44.76, QED 0.81
Compound (SMILES): COc1cccc2c1CC(C)C2=O
InChIKey: MWXYUIGGCLHWEP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 176.22, ALogP 2.07, HBA 2, HBD 0, PSA 26.3, QED 0.65
Compound (SMILES): CCN(CC)CC.Cc1cn(CCCn2cc(CC(=O)NCCCCCCCCCCCCOP(=O)(O)Oc3cccc(Cl)c3)c3ccccc32)c2ccccc12
InChIKey: QCESNGRHLBAKHN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Compound was evaluated for its inhibitory activity against Klenow enzyme, and IC50 value was reported
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 720.29, ALogP 10.4, HBA 6, HBD 2, PSA 94.72, QED 0.05
Compound (SMILES): COc1ccc([P@@](=O)(OCC(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: YYRRVFYCIQQYHU-CQGGRAHPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory constant against recombinant human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki > 650 nM (pChEMBL 6.186999797821045)
Descriptors: MW 426.36, ALogP 2.73, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): c1ccc2c(c1)CCN(Cc1c[nH]c3ncccc13)C2
InChIKey: BGJDVOKZOHLJPT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]-spiperone from cloned human dopamine D3 receptor stably expressed in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 263.34, ALogP 3.12, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): c1ccc(CCC2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: YLBNUQZHSMXDAJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]-spiperone from cloned human dopamine D3 receptor stably expressed in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 319.45, ALogP 4.41, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2
InChIKey: QESXIMMZZQIWKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 438.5, ALogP 4.61, HBA 6, HBD 0, PSA 64.8, QED 0.58
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)OCc1ccccc1
InChIKey: QXXNMHUHYDOUND-XZWHSSHBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease was determined
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 544.67, ALogP 4.78, HBA 5, HBD 2, PSA 95.94, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2
InChIKey: LIGTZTZBNDYZHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 425.5, ALogP 4.18, HBA 5, HBD 0, PSA 55.84, QED 0.65
Compound (SMILES): c1ccc(CCC2CCN(Cc3cc4ccc[nH]c-4n3)CC2)cc1
InChIKey: DZHAENXWCJQFRP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]-spiperone from cloned human dopamine D3 receptor stably expressed in CHO cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 319.45, ALogP 4.36, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): COc1ccc2c(c1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIKey: OTRBXADIASNSBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 408.47, ALogP 4.6, HBA 5, HBD 0, PSA 55.57, QED 0.63
Compound (SMILES): O=C(O)C1NCCc2c(O)noc21
InChIKey: YRSIGIYXZNQZCI-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of [3H[AMPA from rat recombinant GluA1o expressed in sS9 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 184.15, ALogP -0.35, HBA 5, HBD 3, PSA 95.59, QED 0.55
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)S(C)(=O)=O
InChIKey: RBYLARXBEUNZFP-CCDWMCETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease was determined
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 576.72, ALogP 1.55, HBA 7, HBD 4, PSA 168.13, QED 0.24
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCCC1)S(=O)(=O)c1ccccc1)OCc1ccccc1
InChIKey: OLYOVZOVEOAWFO-XZWHSSHBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease was determined
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 550.72, ALogP 5.16, HBA 5, HBD 2, PSA 95.94, QED 0.32
Compound (SMILES): c1c[nH]c2nc(CN3CCc4ccccc4C3)cc-2c1
InChIKey: ZNJRNDKOAPREMV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]-spiperone from cloned human dopamine D3 receptor stably expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 263.34, ALogP 3.07, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): C=Cc1cccn1N(C)c1ccncc1
InChIKey: PMRGRIKEHLCIFM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition of Acetylcholinesterase from rat striatum
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 199.26, ALogP 2.43, HBA 3, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): C1=C(/C=C/c2ccccc2)CCN(CCc2cc3ccc[nH]c-3n2)C1
InChIKey: ZCOIFCGQTTYDFL-CMDGGOBGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]-spiperone from cloned human dopamine D3 receptor stably expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 329.45, ALogP 4.4, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N(CCC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: XAQVDPQYSCVZFC-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease was determined.
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 490.67, ALogP 3.97, HBA 5, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): Clc1ccc(N2CCN(CCc3cc4ccc[nH]c-4n3)CC2)cc1
InChIKey: QUCXOFSWCJSLHA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]-spiperone from cloned human dopamine D3 receptor stably expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 340.86, ALogP 3.53, HBA 3, HBD 1, PSA 35.16, QED 0.79
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: WIDCNHYWIDRDSO-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease was determined in vitro.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 524.68, ALogP 4.62, HBA 5, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(CCc3c[nH]c4ncccc34)CC2)cc1
InChIKey: DUTVAWSMMMBCQT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]-spiperone from cloned human dopamine D3 receptor stably expressed in CHO cells
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 336.44, ALogP 2.94, HBA 4, HBD 1, PSA 44.39, QED 0.78
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(C)C2
InChIKey: MFCLOAFNUWAGGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 160.22, ALogP 2.37, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): Nc1ccc([As](=O)(O)O)cc1
InChIKey: XKNKHVGWJDPIRJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 217.06
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1cccc(Cl)c1
InChIKey: MIATWHKUBLOIEZ-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease was determined.
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 559.13, ALogP 5.28, HBA 5, HBD 2, PSA 95.94, QED 0.3
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)C(CCN1CCN(c3ccccc3OC)CC1)CC2
InChIKey: LHGSFGIUUOTCPG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition constant for in vitro inhibition of [3H]spiperone binding to striatal membranes Dopamine receptor D2
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 395.55, ALogP 3.85, HBA 4, HBD 1, PSA 48.57, QED 0.81
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2ccccc21
InChIKey: BWEAUXJVFDVRAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 378.45, ALogP 4.59, HBA 4, HBD 0, PSA 46.34, QED 0.67
Compound (SMILES): CCN(CC)CC.O=C(Cc1cn(CCn2ccc3cc(Cl)ccc32)c2ccccc12)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1
InChIKey: HXJXJIVDEPAHMF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Compound was evaluated for its inhibitory activity against Klenow enzyme
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 692.24, ALogP 9.71, HBA 6, HBD 2, PSA 94.72, QED 0.06
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: ODWUYZAAMNLBKT-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Antagonist activity at rat homomeric recombinant GluR2 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.77, ALogP 4.84, HBA 2, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): O=C(Nc1cc(NC(=O)c2ccccc2)c(C(=O)O)cc1C(=O)O)c1ccccc1
InChIKey: UUDYZUDTQPLDDP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.38, ALogP 3.59, HBA 4, HBD 4, PSA 132.8, QED 0.5
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: QRRARWFCZGWJJY-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: In vitro inhibitory activity against Ionotropic glutamate receptor AMPA 1 of HEK293 cells in FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.6, ALogP 4.44, HBA 2, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG 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 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1cc2c(c(OC)c1)C(=O)C(C)C2
InChIKey: IFZXCQPMQSSVKJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 206.24, ALogP 2.08, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC(CN1CCN(c3ccccn3)CC1)C2
InChIKey: XGKXPQMZVGRMDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 2.67, HBA 6, HBD 0, PSA 54.9, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CC(CN1CCN(c3ccccc3OC)CC1)CC2=O
InChIKey: MQXFERLTNJGIPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 380.49, ALogP 3.27, HBA 5, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC(CN1CCN(c3ccccc3OC)CC1)C2
InChIKey: HOKRGWVLSKYIGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 410.51, ALogP 3.28, HBA 6, HBD 0, PSA 51.24, QED 0.73
Compound (SMILES): Nc1n[nH]c(N2CCN(c3ccc(F)cc3)CC2)n1
InChIKey: WPCRXKWHEGPXCN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 262.29, ALogP 0.85, HBA 5, HBD 2, PSA 74.07, QED 0.84
Compound (SMILES): CCc1[nH]c(N)nc2nc(C)c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c1-2
InChIKey: IKBNTIZRQVNJHZ-KRWDZBQOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Compound was evaluated as inhibitor of Lactobacillus casei thymidylate synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.5, ALogP 2.2, HBA 6, HBD 5, PSA 171.29, QED 0.31
Compound (SMILES): CCc1[nH]c(N)nc2ncc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c1-2
InChIKey: HAHWOBDKTAQBFE-INIZCTEOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Compound was evaluated as inhibitor of human Dihydrofolate reductase
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 439.47, ALogP 1.89, HBA 6, HBD 5, PSA 171.29, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1CCC(C)(C)C
InChIKey: MSOFGQNBTVRRIL-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of cysteine protease cathepsin K of rat
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.62, ALogP 4.79, HBA 6, HBD 2, PSA 102.32, QED 0.45
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1C1CCCC1
InChIKey: CBKNQYNXFKLXDB-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of cysteine protease cathepsin K of rat
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 434.58, ALogP 4.47, HBA 6, HBD 2, PSA 102.32, QED 0.5
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1C1CCC1
InChIKey: GMDSYOIQJYEGEH-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of cysteine protease cathepsin K of rat
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 420.55, ALogP 4.08, HBA 6, HBD 2, PSA 102.32, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1CC1CC1
InChIKey: WJOSEDLKDDDWGY-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of cysteine protease cathepsin K of rat
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 420.55, ALogP 3.77, HBA 6, HBD 2, PSA 102.32, QED 0.5
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1CC(C)C
InChIKey: KKQUPLHXYMAZOT-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of cysteine protease cathepsin K of rat
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 422.57, ALogP 4.01, HBA 6, HBD 2, PSA 102.32, QED 0.5
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(ccc(O)c2O)C1
InChIKey: NRLVAYFPZFCJHQ-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity of compound for Dopamine receptor D2 using [3H]N-0437
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 331.48, ALogP 3.97, HBA 4, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): O=C(NNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2cccs2)CC1)c1cc2ccccc2s1
InChIKey: OZTPEXGZPRICIF-SHTZXODSSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Human Neuropeptide Y5 receptor binding affinity
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 477.63, ALogP 3.51, HBA 6, HBD 3, PSA 104.37, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NNC(=O)c3cc4ccccc4s3)CC2)cc1
InChIKey: QLOZVFOLCJIVGA-IYARVYRRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Human Neuropeptide Y5 receptor binding affinity
Measurement: IC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 485.63, ALogP 3.76, HBA 5, HBD 3, PSA 104.37, QED 0.46
Compound (SMILES): O=C(NNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)c1cc2ccccc2s1
InChIKey: IEFNJKRWMGQXJE-WKILWMFISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Human Neuropeptide Y5 receptor binding affinity
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 506.05, ALogP 4.1, HBA 5, HBD 3, PSA 104.37, QED 0.44
Compound (SMILES): O=C(O)c1cccc(Nc2ccccc2C(=O)O)c1
InChIKey: XBGBRSWGOUAIBM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 257.25, ALogP 2.83, HBA 3, HBD 3, PSA 86.63, QED 0.78
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1
InChIKey: JTMAQMMHQYJZRV-JYFOCSDGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 15120 nM (pChEMBL 4.820000171661377)
Descriptors: MW 365.38, ALogP 4.03, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): CC(C)CCC1=C(O)C(=O)c2ccccc2C1=O
InChIKey: CBIBTBSDPZSTOE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 244.29, ALogP 3.31, HBA 3, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): O=C(NNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)c1cccs1
InChIKey: YBYHNUMMEUWUFV-SHTZXODSSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Human Neuropeptide Y5 receptor binding affinity
Measurement: IC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 421.54, ALogP 2.29, HBA 5, HBD 3, PSA 104.37, QED 0.62
Compound (SMILES): O=C(NNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)c1cc2ccccc2s1
InChIKey: RDPUZKSRQXVWOK-QAQDUYKDSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Human Neuropeptide Y5 receptor binding affinity
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 471.6, ALogP 3.45, HBA 5, HBD 3, PSA 104.37, QED 0.48
Compound (SMILES): O=C(NC(C(=O)O)C1CC(c2ccc(OCCC3CCNCC3)cc2)=NO1)OCc1ccccc1
InChIKey: VFCMVBNMCTUTLZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 481.55, ALogP 3.33, HBA 7, HBD 3, PSA 118.48, QED 0.48
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1
InChIKey: UANWMDUDDVNHJV-JYFOCSDGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 22040 nM (pChEMBL 4.659999847412109)
Descriptors: MW 398.29, ALogP 5.06, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): NC(N)=NCCCC(NC(=O)c1ccc2ccc3cccc4ccc1c2c34)C(=O)NCC1OC(OC2C(N)CC(N)C(O)C2O)C(N)C(O)C1O
InChIKey: JPEXILGJQXELHF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 REV (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q77Y21
Assay: Inhibitory activity against peptide binding to the Rev Response Element RNA IIB was determined
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 706.8, ALogP -2.21, HBA 12, HBD 11, PSA 300.04, QED 0.03
Compound (SMILES): O=C(NNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2cccc3cccnc23)CC1)c1cc2ccccc2s1
InChIKey: YIFQZTAULVEMNW-UAPYVXQJSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Human Neuropeptide Y5 receptor binding affinity
Measurement: IC50 = 92.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 522.65, ALogP 4, HBA 6, HBD 3, PSA 117.26, QED 0.33
Compound (SMILES): CC1=COc2ccccc2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: OHIMWQXBTPNPOS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to Dopamine receptor D2 in of rat striatum membrane with [3H]- raclopride as radioligand
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.49, ALogP 2.77, HBA 6, HBD 0, PSA 61.8, QED 0.7
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NNC(=O)c3cccs3)CC2)c(C(C)C)c1
InChIKey: KRIQBIPCLQRRNW-MEMLXQNLSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Human Neuropeptide Y5 receptor binding affinity
Measurement: IC50 = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 547.79, ALogP 5.66, HBA 5, HBD 3, PSA 104.37, QED 0.35
Compound (SMILES): O=C(NNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2cccs2)CC1)c1cccs1
InChIKey: RSXWSVLCWQNIRL-JOCQHMNTSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Human Neuropeptide Y5 receptor binding affinity
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 427.57, ALogP 2.36, HBA 6, HBD 3, PSA 104.37, QED 0.62
Compound (SMILES): O=C(NNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)c1cccs1
InChIKey: ZRNZYLSFKFGAJU-HDJSIYSDSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Human Neuropeptide Y5 receptor binding affinity
Measurement: IC50 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 455.99, ALogP 2.95, HBA 5, HBD 3, PSA 104.37, QED 0.58
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1C
InChIKey: SDQMSSNNQUNFKA-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of cysteine protease cathepsin K of rat
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 380.49, ALogP 2.89, HBA 6, HBD 2, PSA 102.32, QED 0.61
Compound (SMILES): CC(NC(C)(C)C)C(O)c1ccccc1
InChIKey: USKJECUROJSHQU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 207.32, ALogP 2.5, HBA 2, HBD 2, PSA 32.26, QED 0.8
Compound (SMILES): Nc1n[nH]c(N2CCN(c3ccccc3)CC2)n1
InChIKey: STQNVQCAZDATSS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 244.3, ALogP 0.71, HBA 5, HBD 2, PSA 74.07, QED 0.81
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: YBKFCWABWAQJTN-VQTJNVASSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4-beta1 VCAM binding in Jurkat cell adhesion assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 497.4, ALogP 3.61, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NNC(=O)c3cccs3)CC2)cc1
InChIKey: NYXFBGCCCBVMCR-WKILWMFISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Human Neuropeptide Y5 receptor binding affinity
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 435.57, ALogP 2.6, HBA 5, HBD 3, PSA 104.37, QED 0.61
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.41, ALogP 2.42, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): O=C(NNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2cccc3cccnc23)CC1)c1cccs1
InChIKey: WAMHVIYVLSKJQR-JCNLHEQBSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Human Neuropeptide Y5 receptor binding affinity
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 472.59, ALogP 2.84, HBA 6, HBD 3, PSA 117.26, QED 0.48
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): O=C1c2ccccc2OC=C(Cl)N1CCCCN1CCN(c2ccccn2)CC1
InChIKey: XIOIYDRBYJBMKK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to Dopamine receptor D2 in of rat striatum membrane with [3H]- raclopride as radioligand
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 412.92, ALogP 3.56, HBA 5, HBD 0, PSA 48.91, QED 0.54
Compound (SMILES): O=C1c2ccccc2OC=C(Cl)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: MTXWTNUNMLDZTE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to Dopamine receptor D2 in of rat striatum membrane with [3H]- raclopride as radioligand
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 413.91, ALogP 2.95, HBA 6, HBD 0, PSA 61.8, QED 0.54
Compound (SMILES): O=C(NNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Br)cc2)CC1)c1cc2ccccc2s1
InChIKey: GZNVUHWNTNBNNY-WKILWMFISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Human Neuropeptide Y5 receptor binding affinity
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 550.5, ALogP 4.21, HBA 5, HBD 3, PSA 104.37, QED 0.4
Compound (SMILES): O=C(NNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Br)cc2)CC1)c1cccs1
InChIKey: ATCOIEKDYNMHLS-HDJSIYSDSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Human Neuropeptide Y5 receptor binding affinity
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 500.44, ALogP 3.06, HBA 5, HBD 3, PSA 104.37, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1C(C)C
InChIKey: KRSRTEWWJDPHRT-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of cysteine protease cathepsin K of rat
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.54, ALogP 3.94, HBA 6, HBD 2, PSA 102.32, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1CC
InChIKey: VNRABGXFPXVNIF-HNNXBMFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of cysteine protease cathepsin K of rat
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.52, ALogP 3.38, HBA 6, HBD 2, PSA 102.32, QED 0.56
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NNC(=O)c3cc4ccccc4s3)CC2)c(C(C)C)c1
InChIKey: DLDHYELLPAFYID-YHBQERECSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Human Neuropeptide Y5 receptor binding affinity
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 597.85, ALogP 6.82, HBA 5, HBD 3, PSA 104.37, QED 0.24
Compound (SMILES): CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[I-].[I-]
InChIKey: XJMOSONTPMZWPB-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 414.6, ALogP 4.99, HBA 2, HBD 2, PSA 55.92, QED 0.19
Compound (SMILES): CCCCS(=O)(=O)NC(CC1CC(c2ccc(OCC3CCNCC3)cc2)=NO1)C(=O)O
InChIKey: KRUSDHIFSCLRHT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 467.59, ALogP 2.12, HBA 7, HBD 3, PSA 126.32, QED 0.43
Compound (SMILES): CC1=C(/C=C/c2occc2/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: GEEFKEZJFGRKJY-RFJZBCCMSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Inhibition of [3H]-9-cis RA binding to Retinoid X receptor RXR beta
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 326.44, ALogP 5.86, HBA 2, HBD 1, PSA 50.44, QED 0.54
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2
InChIKey: UVOLYTDXHDXWJU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Non-competitive inhibition of human LDHA assessed as reduction in lactate production using pyruvate as substrate in presence of NADH by Lineweaver-Burk plot analysis
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 314.47, ALogP 6.04, HBA 2, HBD 1, PSA 29.46, QED 0.49
Compound (SMILES): NC1CC(N)C(OC2OC(CNC(=O)c3ccc4ccc5cccc6ccc3c4c56)C(O)C(O)C2N)C(O)C1O
InChIKey: KGCPGAGFXSSPEB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 REV (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q77Y21
Assay: Inhibitory activity against peptide binding to the Rev Response Element RNA IIB was determined
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 550.61, ALogP -0.75, HBA 10, HBD 8, PSA 206.54, QED 0.15
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: XZEUAXYWNKYKPL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 6976.2 nM (pChEMBL 5.159999847412109)
Descriptors: MW 457.61, ALogP 6.26, HBA 4, HBD 0, PSA 30.93, QED 0.42
Compound (SMILES): CC1=C(/C=C/c2ccccc2/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: ZCPDAPYQPPOYPN-SSQQRFAJSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Inhibition of [3H]-9-cis RA binding to Retinoid X receptor RXR beta
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 336.48, ALogP 6.27, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): O=C1c2ccccc2OC=C(Cl)N1CCCCN1CC=C(c2ccccn2)CC1
InChIKey: URMTUEWUIGOJBW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to Dopamine receptor D2 in of rat striatum membrane with [3H]- raclopride as radioligand
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 409.92, ALogP 4.52, HBA 4, HBD 0, PSA 45.67, QED 0.52
Compound (SMILES): N#CSc1ccc2oc(C3=NCCN3)cc2c1
InChIKey: BMGBHVTUOPUVRW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 243.29, ALogP 2.36, HBA 5, HBD 1, PSA 61.32, QED 0.65
Compound (SMILES): CCCCCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: HJLSILDITNLUKV-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Activity against Histamine H3 receptor of rat cerebral cortex synaptosomes of rat cerebral cortex
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 239.32, ALogP 2.26, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): O=C(NCS(=O)(=O)O)C(CS)Cc1ccccc1
InChIKey: ZEJXUDQQYSULRE-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 289.38, ALogP 0.74, HBA 4, HBD 3, PSA 83.47, QED 0.53
Compound (SMILES): NC1=CC(=O)C(=O)c2cccnc21
InChIKey: WIPMQCOMGHCENO-UHFFFAOYSA-N
Target: Mitochondrial peptide methionine sulfoxide reductase (SINGLE PROTEIN), Bos taurus
UniProt: P54149
Assay: PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response assay for activators of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) 
Measurement: EC50 > 34564 nM (pChEMBL 4.460999965667725)
Descriptors: MW 174.16, ALogP 0.15, HBA 4, HBD 1, PSA 73.05, QED 0.57
Compound (SMILES): CN1CCc2cc(O)cc3c2C1Cc1ccccc1O3
InChIKey: BBDMAMMSMIPUOS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding Affinity was determined against Dopamine receptor D2 in rat striatal membranes using [3H]- spiperone radioligand.
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 267.33, ALogP 3.27, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): CC(C)CCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: BOZVDALWPMRDJF-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Activity against Histamine H3 receptor of rat cerebral cortex synaptosomes of rat cerebral cortex
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 239.32, ALogP 2.11, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): CC(C)C(NC(=O)C[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C
InChIKey: GBYCHLWJCGXUHJ-ZZPVEOHXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human cathepsin D was determined
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 587.72, ALogP 2.89, HBA 6, HBD 4, PSA 155.81, QED 0.21
Compound (SMILES): COC(=O)[C@H](c1ccc(OC)cc1)[C@H]1CCCCN1
InChIKey: FCAMCDYOMMHOJE-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 263.34, ALogP 2.09, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C)c4c1n2CCCC#N)C(=O)NC3=O
InChIKey: RMOMQQHEVARJNN-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Tested for inhibition of Myosin light chain kinase from chicken gizzard
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 436.47, ALogP 4.64, HBA 6, HBD 1, PSA 89.05, QED 0.33
Compound (SMILES): CC[C@@H](C)N(C[C@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
InChIKey: YNGZJSALRCLELM-YKCBXCCJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of 9 (2 nM) binding to Opioid receptor kappa 1 of rat brain homogenate
Measurement: Ki = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CC[C@@H](C)N(C[C@@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
InChIKey: YNGZJSALRCLELM-YAJHFMINSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of 9 (2 nM) binding to Opioid receptor kappa 1 of rat brain homogenate
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C)c4c1n2CCC#N)C(=O)NC3=O
InChIKey: ZVNYZPSVRMHUSE-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Tested for inhibition of Myosin light chain kinase from chicken gizzard
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.44, ALogP 4.25, HBA 6, HBD 1, PSA 89.05, QED 0.44
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)N1CCCC1)NC(=O)Nc1ccc(Cl)cc1
InChIKey: VJHDZLBKGPSGON-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of binding of [125I]- CCK-33 to guinea pig cortex
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 493.09, ALogP 5.44, HBA 3, HBD 2, PSA 81.75, QED 0.34
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)SCCC2O
InChIKey: QUBSMEXIPLOOMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding to human erythrocyte Carbonic anhydrase II was determined by fluorescence competition assay employing the fluorescent CA inhibitor dansylamide
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 251.35, ALogP 0.92, HBA 5, HBD 2, PSA 80.39, QED 0.78
Compound (SMILES): CC[C@H](C)N(C[C@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
InChIKey: YNGZJSALRCLELM-FVCZOJIISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of 9 (2 nM) binding to Opioid receptor kappa 1 of rat brain homogenate
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7