lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1cccc(Oc3ccccc3)c1)CC2
InChIKey: SKVXOYIMICHFPV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity against dopamine transporter
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 413.52, ALogP 4.41, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl
InChIKey: WOFMFGQZHJDGCX-ZULDAHANSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.44, ALogP 4.87, HBA 6, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: VQFBXSRZSUJGOF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: VIKNJXKGJWUCNN-XGXHKTLJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.43, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)n[nH]1
InChIKey: RIGZCVNCFXYBEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of Mitogen-activated protein kinase 1 activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 3.62, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1CO2
InChIKey: QTZKOUSSPHZWGR-NTCAYCPXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]U-46619 as radioligand
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 481.6, ALogP 4.69, HBA 5, HBD 2, PSA 92.7, QED 0.45
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: AXRYRYVKAWYZBR-GASGPIRDSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1-dependent accumulation of calcein-AM expressed in MDCK2 cells
Measurement: IC50 = 67800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 704.87, ALogP 4.21, HBA 9, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): O=C(c1c(O)nc2cc(Cl)ccc2c1O)C1CC1
InChIKey: MXEFWCFPCLDOOG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 263.68, ALogP 2.89, HBA 4, HBD 2, PSA 70.42, QED 0.82
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(Cc2cc3c(cc2Cl)OCO3)CC1
InChIKey: QETCNYZNLBVXLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5-hydroxytryptamine 7 receptor
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 385.85, ALogP 3.96, HBA 6, HBD 1, PSA 59.75, QED 0.74
Compound (SMILES): O=C(OCc1cc2c(cc1Cl)OCO2)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: HLZHNRNWOPIWCL-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of human dopamine receptor D5
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 429.86, ALogP 4.1, HBA 7, HBD 1, PSA 86.05, QED 0.67
Compound (SMILES): Cc1ccc(CN2CCC(n3c(O)nc4ccccc43)CC2)c(Cl)c1
InChIKey: KTQASNDGWLUTPN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine receptor D3
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 355.87, ALogP 4.54, HBA 4, HBD 1, PSA 41.29, QED 0.75
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Effective concentration against sphingosine 1-phosphate receptor 5 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): CCCCc1ccc(/N=C/NO)c(C)c1
InChIKey: LYNOGBKNFIHKLE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human kidney microsomes assessed as inhibition of 20-HETE formation using 7-methoxy-4-trifluoromethylcoumarin as substrate in presence of arachidonic acid and NADPH by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 206.29, ALogP 2.98, HBA 2, HBD 2, PSA 44.62, QED 0.44
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: LCWWOMJWYGNKJF-IARZGTGTSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 772.74, ALogP 3.39, HBA 8, HBD 6, PSA 178.2, QED 0.14
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: DQLDJYJWPVFOFC-REUBFRLUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 704.75, ALogP 2.38, HBA 8, HBD 6, PSA 178.2, QED 0.19
Compound (SMILES): S=C(Nc1ccccn1)c1ccccn1
InChIKey: UGWOJXZJIZUKDP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 215.28, ALogP 2.26, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): COc1ccccc1N1CCC(CNCC2COc3ccc(Cl)cc3O2)CC1
InChIKey: QHLRKDSRGUZHSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Sus scrofa
UniProt: P79399
Assay: The compound was tested for binding affinity against 5-hydroxytryptamine 1B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 402.92, ALogP 3.99, HBA 5, HBD 1, PSA 42.96, QED 0.79
Compound (SMILES): Cn1c(=O)[nH]c2ncn(C)c2c1=O
InChIKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): S=C(Nc1ccccc1)c1ccccn1
InChIKey: HOMILEBHBIPJEZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 214.29, ALogP 2.87, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: RWKJBOMUESGCBO-REUBFRLUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: Ki = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 705.73, ALogP 2.8, HBA 8, HBD 5, PSA 175.4, QED 0.22
Compound (SMILES): CN(CCCCCCN)CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: CVYMNORESIPOLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Tested for affinity constant against M2 muscarinic receptor rat heart using [3H]-NMS
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 621.92, ALogP 6.19, HBA 7, HBD 3, PSA 106.83, QED 0.12
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: YUJOQEAGGUIMED-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Affinity for Muscarinic acetylcholine receptor M4 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1124.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: GXJABQQUPOEUTA-RDJZCZTQSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of caspase-like activity of human 20S proteasome using Ac-nLPnLD-AMC as substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 384.25
Compound (SMILES): CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C
InChIKey: IVVNZDGDKPTYHK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.33, ALogP 2.35, HBA 3, HBD 2, PSA 73.1, QED 0.48
Compound (SMILES): NC(=O)CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C(=O)N1
InChIKey: SOPDPCOBVSOXIM-ZDXQCDESSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 635.64, ALogP 2.43, HBA 7, HBD 6, PSA 188.95, QED 0.2
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1cccc(Oc3ccccc3)c1)CC2
InChIKey: SKVXOYIMICHFPV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of histamine H1 receptor
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.52, ALogP 4.41, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl
InChIKey: WOFMFGQZHJDGCX-ZULDAHANSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.44, ALogP 4.87, HBA 6, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: VQFBXSRZSUJGOF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: VIKNJXKGJWUCNN-XGXHKTLJSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 47999.9 nM (pChEMBL 4.320000171661377)
Descriptors: MW 298.43, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)n[nH]1
InChIKey: RIGZCVNCFXYBEG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of Fibroblast growth factor receptor 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 3.62, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1CO2
InChIKey: QTZKOUSSPHZWGR-NTCAYCPXSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibitory effect against thromboxane A2 synthase binding to bovine platelets
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 481.6, ALogP 4.69, HBA 5, HBD 2, PSA 92.7, QED 0.45
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: AXRYRYVKAWYZBR-GASGPIRDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild-type HIV1 BH10 protease expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 704.87, ALogP 4.21, HBA 9, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): O=C(OCc1cc2c(cc1Cl)OCO2)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: HLZHNRNWOPIWCL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against melatonin receptor type 1A
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 429.86, ALogP 4.1, HBA 7, HBD 1, PSA 86.05, QED 0.67
Compound (SMILES): Cc1ccc(CN2CCC(n3c(O)nc4ccccc43)CC2)c(Cl)c1
InChIKey: KTQASNDGWLUTPN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine receptor D4.4
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 355.87, ALogP 4.54, HBA 4, HBD 1, PSA 41.29, QED 0.75
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonism of human S1P-1 receptor expressed in CHO cells, 90-120 min in pH 7.4 using [35S]GTP-gamma-S as radioligand
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): CCCCc1ccc(/N=C/NO)c(C)c1
InChIKey: LYNOGBKNFIHKLE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human kidney microsomes assessed as inhibition of 20-HETE formation using 3-[2-(N,N-diethyl-N-methyl-amino)ethyl]-7-methoxy-4-methyl-coumarin as substrate in presence of arachidonic acid and NADPH by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 206.29, ALogP 2.98, HBA 2, HBD 2, PSA 44.62, QED 0.44
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: LCWWOMJWYGNKJF-IARZGTGTSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of matrix metalloprotease-14
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 772.74, ALogP 3.39, HBA 8, HBD 6, PSA 178.2, QED 0.14
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: DQLDJYJWPVFOFC-REUBFRLUSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of matrix metalloprotease-14
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 704.75, ALogP 2.38, HBA 8, HBD 6, PSA 178.2, QED 0.19
Compound (SMILES): S=C(Nc1ccccn1)c1ccccn1
InChIKey: UGWOJXZJIZUKDP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 215.28, ALogP 2.26, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 = 3947.2 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): COc1ccccc1N1CCC(CNCC2COc3ccc(Cl)cc3O2)CC1
InChIKey: QHLRKDSRGUZHSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: The compound was tested for binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 402.92, ALogP 3.99, HBA 5, HBD 1, PSA 42.96, QED 0.79
Compound (SMILES): Cn1c(=O)[nH]c2ncn(C)c2c1=O
InChIKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): S=C(Nc1ccccc1)c1ccccn1
InChIKey: HOMILEBHBIPJEZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 214.29, ALogP 2.87, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: RWKJBOMUESGCBO-REUBFRLUSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of matrix metalloprotease-14
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 705.73, ALogP 2.8, HBA 8, HBD 5, PSA 175.4, QED 0.22
Compound (SMILES): CN(CCCCCCN)CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: CVYMNORESIPOLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Tested for affinity constant against M3 muscarinic receptor in rat submaxillary gland using [3H]NMS
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 621.92, ALogP 6.19, HBA 7, HBD 3, PSA 106.83, QED 0.12
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: YUJOQEAGGUIMED-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Affinity for Muscarinic acetylcholine receptor M5 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1124.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: GXJABQQUPOEUTA-RDJZCZTQSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of beta5 subunit of immunoproteasome (unknown origin) by active-site ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 384.25
Compound (SMILES): CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C
InChIKey: IVVNZDGDKPTYHK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.33, ALogP 2.35, HBA 3, HBD 2, PSA 73.1, QED 0.48
Compound (SMILES): NC(=O)CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C(=O)N1
InChIKey: SOPDPCOBVSOXIM-ZDXQCDESSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of matrix metalloprotease-14
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 635.64, ALogP 2.43, HBA 7, HBD 6, PSA 188.95, QED 0.2
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1cccc(Oc3ccccc3)c1)CC2
InChIKey: SKVXOYIMICHFPV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 413.52, ALogP 4.41, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl
InChIKey: WOFMFGQZHJDGCX-ZULDAHANSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 521.44, ALogP 4.87, HBA 6, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: VQFBXSRZSUJGOF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: VIKNJXKGJWUCNN-XGXHKTLJSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.43, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)n[nH]1
InChIKey: RIGZCVNCFXYBEG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 3.62, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: AXRYRYVKAWYZBR-GASGPIRDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 recombinant protease D30N/N88D mutant expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 704.87, ALogP 4.21, HBA 9, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): O=C(OCc1cc2c(cc1Cl)OCO2)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: HLZHNRNWOPIWCL-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against tachykinin receptor 2
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 429.86, ALogP 4.1, HBA 7, HBD 1, PSA 86.05, QED 0.67
Compound (SMILES): Cc1ccc(CN2CCC(n3c(O)nc4ccccc43)CC2)c(Cl)c1
InChIKey: KTQASNDGWLUTPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5-hydroxytryptamine 7 receptor
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 355.87, ALogP 4.54, HBA 4, HBD 1, PSA 41.29, QED 0.75
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonism of human S1P-3 receptor expressed in CHO cells, 90-120 min in pH 7.4 using [35S]GTP-gamma-S as radioligand
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): CCCCc1ccc(/N=C/NO)c(C)c1
InChIKey: LYNOGBKNFIHKLE-UHFFFAOYSA-N
Target: Cytochrome P450 4Z1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W10
Assay: Inhibition of CYP4Z1 in human HEK293T cells using Luciferin-BE as substrate incubated for 30 mins in presence of NADPH by luminescence based assay
Measurement: IC50 = 600.9 nM (pChEMBL 6.21999979019165)
Descriptors: MW 206.29, ALogP 2.98, HBA 2, HBD 2, PSA 44.62, QED 0.44
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: LCWWOMJWYGNKJF-IARZGTGTSA-N
Target: Matrix metalloproteinase-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P51511
Assay: Inhibition of matrix metalloprotease-15
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 772.74, ALogP 3.39, HBA 8, HBD 6, PSA 178.2, QED 0.14
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: DQLDJYJWPVFOFC-REUBFRLUSA-N
Target: Matrix metalloproteinase-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P51511
Assay: Inhibition of matrix metalloprotease-15
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 704.75, ALogP 2.38, HBA 8, HBD 6, PSA 178.2, QED 0.19
Compound (SMILES): S=C(Nc1ccccn1)c1ccccn1
InChIKey: UGWOJXZJIZUKDP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 215.28, ALogP 2.26, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 217.7 nM (pChEMBL 6.659999847412109)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): COc1ccccc1N1CCC(CNCC2COc3ccc(Cl)cc3O2)CC1
InChIKey: QHLRKDSRGUZHSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: The compound was tested for binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 402.92, ALogP 3.99, HBA 5, HBD 1, PSA 42.96, QED 0.79
Compound (SMILES): Cn1c(=O)[nH]c2ncn(C)c2c1=O
InChIKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): S=C(Nc1ccccc1)c1ccccn1
InChIKey: HOMILEBHBIPJEZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 214.29, ALogP 2.87, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: RWKJBOMUESGCBO-REUBFRLUSA-N
Target: Matrix metalloproteinase-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P51511
Assay: Inhibition of matrix metalloprotease-15
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 705.73, ALogP 2.8, HBA 8, HBD 5, PSA 175.4, QED 0.22
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: YUJOQEAGGUIMED-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1124.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: GXJABQQUPOEUTA-RDJZCZTQSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Ac-RLR-AMC as substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.25
Compound (SMILES): CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C
InChIKey: IVVNZDGDKPTYHK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.33, ALogP 2.35, HBA 3, HBD 2, PSA 73.1, QED 0.48
Compound (SMILES): NC(=O)CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C(=O)N1
InChIKey: SOPDPCOBVSOXIM-ZDXQCDESSA-N
Target: Matrix metalloproteinase-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P51511
Assay: Inhibition of matrix metalloprotease-15
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 635.64, ALogP 2.43, HBA 7, HBD 6, PSA 188.95, QED 0.2
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1cccc(Oc3ccccc3)c1)CC2
InChIKey: SKVXOYIMICHFPV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of sigma receptor
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 413.52, ALogP 4.41, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl
InChIKey: WOFMFGQZHJDGCX-ZULDAHANSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 521.44, ALogP 4.87, HBA 6, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: VQFBXSRZSUJGOF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: VIKNJXKGJWUCNN-XGXHKTLJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.43, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)n[nH]1
InChIKey: RIGZCVNCFXYBEG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of Insulin-like growth factor I receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 3.62, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: AXRYRYVKAWYZBR-GASGPIRDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 recombinant protease M46I/A71V/V82T/I84V mutant expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 704.87, ALogP 4.21, HBA 9, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): O=C(OCc1cc2c(cc1Cl)OCO2)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: HLZHNRNWOPIWCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 429.86, ALogP 4.1, HBA 7, HBD 1, PSA 86.05, QED 0.67
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonism of human S1P-2 receptor expressed in CHO cells, 90-120 min in pH 7.4 using [35S]GTP-gamma-S as radioligand
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): CCCCc1ccc(/N=C/NO)c(C)c1
InChIKey: LYNOGBKNFIHKLE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 using Luciferin-ME EGE as substrate incubated for 30 mins in presence of NADPH by luminescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 206.29, ALogP 2.98, HBA 2, HBD 2, PSA 44.62, QED 0.44
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: LCWWOMJWYGNKJF-IARZGTGTSA-N
Target: Matrix metalloproteinase-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of matrix metalloprotease-16
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 772.74, ALogP 3.39, HBA 8, HBD 6, PSA 178.2, QED 0.14
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: DQLDJYJWPVFOFC-REUBFRLUSA-N
Target: Matrix metalloproteinase-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of matrix metalloprotease-16
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 704.75, ALogP 2.38, HBA 8, HBD 6, PSA 178.2, QED 0.19
Compound (SMILES): S=C(Nc1ccccn1)c1ccccn1
InChIKey: UGWOJXZJIZUKDP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 215.28, ALogP 2.26, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): COc1ccccc1N1CCC(CNCC2COc3ccc(Cl)cc3O2)CC1
InChIKey: QHLRKDSRGUZHSH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: The compound was tested for binding affinity against H1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 402.92, ALogP 3.99, HBA 5, HBD 1, PSA 42.96, QED 0.79
Compound (SMILES): Cn1c(=O)[nH]c2ncn(C)c2c1=O
InChIKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): S=C(Nc1ccccc1)c1ccccn1
InChIKey: HOMILEBHBIPJEZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 214.29, ALogP 2.87, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: RWKJBOMUESGCBO-REUBFRLUSA-N
Target: Matrix metalloproteinase-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of matrix metalloprotease-16
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 705.73, ALogP 2.8, HBA 8, HBD 5, PSA 175.4, QED 0.22
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: YUJOQEAGGUIMED-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M1 receptor expressed in CHOK1 cells
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 1124.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: GXJABQQUPOEUTA-RDJZCZTQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant cathepsin B (unknown origin) using Z-Leu-Arg-AMC as substrate by spectrofluorometer analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.25
Compound (SMILES): CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C
InChIKey: IVVNZDGDKPTYHK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.33, ALogP 2.35, HBA 3, HBD 2, PSA 73.1, QED 0.48
Compound (SMILES): NC(=O)CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C(=O)N1
InChIKey: SOPDPCOBVSOXIM-ZDXQCDESSA-N
Target: Matrix metalloproteinase-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of matrix metalloprotease-16
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 635.64, ALogP 2.43, HBA 7, HBD 6, PSA 188.95, QED 0.2
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl
InChIKey: WOFMFGQZHJDGCX-ZULDAHANSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 13656.2 nM (pChEMBL 4.869999885559082)
Descriptors: MW 521.44, ALogP 4.87, HBA 6, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: VQFBXSRZSUJGOF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: VIKNJXKGJWUCNN-XGXHKTLJSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.43, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)n[nH]1
InChIKey: RIGZCVNCFXYBEG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of I-kappa-B-kinase beta activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 3.62, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: AXRYRYVKAWYZBR-GASGPIRDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 recombinant protease A71V/V82T/I84V mutant expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 704.87, ALogP 4.21, HBA 9, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): O=C(OCc1cc2c(cc1Cl)OCO2)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: HLZHNRNWOPIWCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 429.86, ALogP 4.1, HBA 7, HBD 1, PSA 86.05, QED 0.67
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonism of human S1P-4 receptor expressed in CHO cells, 90-120 min in pH 7.4 using [35S]GTP-gamma-S as radioligand
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): CCCCc1ccc(/N=C/NO)c(C)c1
InChIKey: LYNOGBKNFIHKLE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using Luciferin CEE as substrate incubated for 30 mins in presence of NADPH by luminescence based assay
Measurement: IC50 = 6318.2 nM (pChEMBL 5.199999809265137)
Descriptors: MW 206.29, ALogP 2.98, HBA 2, HBD 2, PSA 44.62, QED 0.44
Compound (SMILES): S=C(Nc1ccccn1)c1ccccn1
InChIKey: UGWOJXZJIZUKDP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3154.8 nM (pChEMBL 5.5)
Descriptors: MW 215.28, ALogP 2.26, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): COc1ccccc1N1CCC(CNCC2COc3ccc(Cl)cc3O2)CC1
InChIKey: QHLRKDSRGUZHSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: The compound was tested for binding affinity against 5-hydroxytryptamine 3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 402.92, ALogP 3.99, HBA 5, HBD 1, PSA 42.96, QED 0.79
Compound (SMILES): S=C(Nc1ccccc1)c1ccccn1
InChIKey: HOMILEBHBIPJEZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 214.29, ALogP 2.87, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: RWKJBOMUESGCBO-REUBFRLUSA-N
Target: Matrix metalloproteinase-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P51511
Assay: Inhibition of MMP15
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 705.73, ALogP 2.8, HBA 8, HBD 5, PSA 175.4, QED 0.22
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: YUJOQEAGGUIMED-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 1124.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: GXJABQQUPOEUTA-RDJZCZTQSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as Suc-Leu-Leu-Val-Tyr-AMC substrate hydrolysis after 10 mins by fluorometric analysis
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 384.25
Compound (SMILES): CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C
InChIKey: IVVNZDGDKPTYHK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.33, ALogP 2.35, HBA 3, HBD 2, PSA 73.1, QED 0.48
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl
InChIKey: WOFMFGQZHJDGCX-ZULDAHANSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.44, ALogP 4.87, HBA 6, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: VQFBXSRZSUJGOF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: VIKNJXKGJWUCNN-XGXHKTLJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.43, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)n[nH]1
InChIKey: RIGZCVNCFXYBEG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKKi (IKK epsilon) kinase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 3.62, HBA 2, HBD 2, PSA 57.78, QED 0.77