lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCC(NC(=O)c2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(Cl)cc3)n2)CC1
InChIKey: MUUVZOGHNGKBJU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity towards human Cannabinoid receptor 1
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 463.8, ALogP 6.2, HBA 4, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): O=C(CC(=O)NC1CCOC1=O)Cc1ccc(F)cc1
InChIKey: NETRVNXFUOZDNC-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Aliivibrio fischeri LuxR by luminescence method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.27, ALogP 0.76, HBA 4, HBD 1, PSA 72.47, QED 0.64
Compound (SMILES): COc1ccc(CC(=O)CC(=O)NC2CCOC2=O)cc1
InChIKey: JJLSIRGIZBCNJY-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Aliivibrio fischeri LuxR by luminescence method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 291.3, ALogP 0.63, HBA 5, HBD 1, PSA 81.7, QED 0.61
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QGXADYZSETUYHM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]CP-55940 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 462.81, ALogP 6.87, HBA 3, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)c(C(C)=O)c1
InChIKey: NRSPDTUSPMLTLZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rabbit aortic membrane (AT1 receptor)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 457.53, ALogP 5.07, HBA 6, HBD 1, PSA 94.31, QED 0.37
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
InChIKey: ZEKZLJVOYLTDKK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.35, ALogP 1.8, HBA 5, HBD 2, PSA 74.57, QED 0.88
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NO
InChIKey: DWUNPFBWVHLUMP-DOFZRALJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase from rat basophilic leukemia cells.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 319.49, ALogP 5.64, HBA 2, HBD 2, PSA 49.33, QED 0.19
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccccc1
InChIKey: YPUOCYKJOLQYQS-KTKRTIGZSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against rat liver microsomal Acyl coenzyme A:cholesterol acyltransferase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 357.58, ALogP 7.66, HBA 1, HBD 1, PSA 29.1, QED 0.24
Compound (SMILES): C#Cc1c(C(=O)NN2CC3CCCC3C2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: ULRUFKHACATFKA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity towards human Cannabinoid receptor 1
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 499.83, ALogP 5.86, HBA 4, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): Cc1c(C(=O)NN2CC3CCCC3C2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: SVSQPQKRRBNFOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity towards human Cannabinoid receptor 1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 489.83, ALogP 6.18, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): O=C1CSCC(=O)N1CCCCN1CCN(c2nccc3sccc23)CC1
InChIKey: XTONORBIIMZXAJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind at Dopamine receptor D2 of rat corpus striatum by displacing [3H]spiperone
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 404.56, ALogP 2.3, HBA 7, HBD 0, PSA 56.75, QED 0.54
Compound (SMILES): CC(NC(=O)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1
InChIKey: AJTQICSGWRUZJB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity towards human Cannabinoid receptor 1
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 506.22, ALogP 7.04, HBA 4, HBD 1, PSA 59.81, QED 0.32
Compound (SMILES): CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2C(=O)c1ccccc1
InChIKey: ZKURGBYDCVNWKH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 389.52, ALogP 5.26, HBA 4, HBD 0, PSA 26.79, QED 0.61
Compound (SMILES): COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
InChIKey: DDUHZTYCFQRHIY-RBHXEPJQSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.77, ALogP 2.81, HBA 6, HBD 0, PSA 71.06, QED 0.83
Compound (SMILES): Cc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LQTJYGFNLAHJMG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity towards human Cannabinoid receptor 1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 477.82, ALogP 6.33, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(N)=O
InChIKey: BNBSCAZCQDLUDU-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Tested for binding affinity to Cannabinoid receptor 1
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 303.49, ALogP 5.62, HBA 1, HBD 1, PSA 43.09, QED 0.33
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)c(Cc2ccccc2)c1
InChIKey: HCBMHDFZMXZIFD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rabbit aortic membrane (AT1 receptor)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 505.62, ALogP 6.45, HBA 5, HBD 1, PSA 77.24, QED 0.25
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: SYTBZMRGLBWNTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 in sheep
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 244.26, ALogP 3.68, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): COc1cc(-c2ccccc2)nc2ccccc12
InChIKey: CVJHRDUVYHASOG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 235.29, ALogP 3.91, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCC
InChIKey: UFBCBSNKWKPSRJ-SNPVRQPZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki = 235.7 nM (pChEMBL 6.630000114440918)
Descriptors: MW 359.6, ALogP 7.05, HBA 1, HBD 1, PSA 29.1, QED 0.22
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(N)=O
InChIKey: FATBGEAMYMYZAF-KTKRTIGZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to rat cannabinoid receptor 1
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 281.48, ALogP 5.51, HBA 1, HBD 1, PSA 43.09, QED 0.31
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(F)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: TTYXREZBNRCEHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity towards human Cannabinoid receptor 1
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 502.8, ALogP 6.92, HBA 3, HBD 1, PSA 46.92, QED 0.31
Compound (SMILES): Cc1c(C(=O)N(C)C2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: UVTSUPOGIVKNEI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity towards human Cannabinoid receptor 1
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 476.84, ALogP 7.21, HBA 3, HBD 0, PSA 38.13, QED 0.4
Compound (SMILES): Cc1ccc2nc(-c3ccccc3)cc(O)c2c1
InChIKey: SWRQHHJAXCNFGU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 235.29, ALogP 3.92, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCC(Cc4ccccc4)CC3)ccc21
InChIKey: PAQOLVFJAVGSLY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity for Sigma opioid receptor by displacement of [3H]DTG
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 366.53, ALogP 4.1, HBA 4, HBD 0, PSA 25.24, QED 0.68
Compound (SMILES): Cn1c(=O)sc2cc(CCCCN3CCC(c4ccccc4)CC3)ccc21
InChIKey: HNSXISBJVADGBQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity for Sigma opioid receptor by displacement of [3H]DTG
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.56, ALogP 4.8, HBA 4, HBD 0, PSA 25.24, QED 0.57
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC
InChIKey: HTAWYBRCXMQDBL-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 317.52, ALogP 5.88, HBA 1, HBD 1, PSA 29.1, QED 0.31
Compound (SMILES): O=C(c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: LCYQSUADYIKPJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity towards human Cannabinoid receptor 1
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 580.83, ALogP 6.88, HBA 5, HBD 0, PSA 54.26, QED 0.26
Compound (SMILES): O=C(NC1CCCCC1)c1cn(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: YCVHHBIJYZETRR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity towards human Cannabinoid receptor 1
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 448.78, ALogP 6.56, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): Cn1c(-c2ccccc2)cc(=O)c2ccccc21
InChIKey: AFKNCQDBTBDPOQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 235.29, ALogP 3.21, HBA 2, HBD 0, PSA 22, QED 0.63
Compound (SMILES): Cc1c(C(=O)NN2CC3CCCC3C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: FBKYHSUORADGSF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity towards human Cannabinoid receptor 1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 489.83, ALogP 6.18, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)C1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)n1
InChIKey: MUAQEKVYFBHQJO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity towards human Cannabinoid receptor 1
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 526.86, ALogP 5.9, HBA 5, HBD 1, PSA 63.05, QED 0.34
Compound (SMILES): Oc1cc(-c2ccccc2)nc2cc(Cl)ccc12
InChIKey: XQOKFGZSHRSHMK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.7, ALogP 4.26, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: XLHDEJZOSWWCSV-KOQODJNWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: 50% displacement of specifically bound [3H]NPY2 from rat brain membranes.
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 882.08, ALogP -1.68, HBA 11, HBD 13, PSA 383.87, QED 0.03
Compound (SMILES): Oc1cc(-c2ccccc2)nc2cc(F)ccc12
InChIKey: BYJCJRZLYIMEQO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 239.25, ALogP 3.75, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): Oc1cc(-c2ccccc2)nc2ccc(Cl)cc12
InChIKey: QKTGFMIEELHDSD-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 255.7, ALogP 4.26, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: CRAOUXYYLRPWFK-GJVPGRKHSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: 50% displacement of specifically bound [3H]NPY2 from rat brain membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 721.82, ALogP -5.56, HBA 11, HBD 13, PSA 397.86, QED 0.03
Compound (SMILES): Cc1ccc(CC(=O)CC(=O)NC2CCOC2=O)cc1
InChIKey: HYJXOVJYNRNSHZ-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Aliivibrio fischeri LuxR by luminescence method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.3, ALogP 0.93, HBA 4, HBD 1, PSA 72.47, QED 0.64
Compound (SMILES): O=C(NN1CC2CCCC2C1)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: AKOJRLZCOBTYPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity towards human Cannabinoid receptor 1
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 476.8, ALogP 5.27, HBA 5, HBD 1, PSA 63.05, QED 0.56
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccccc21
InChIKey: ZGUGWUXLJSTTMA-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against recombinant Trypanosoma cruzi (Trypanosoma cruzi) Trypanothione reductase (linear competitive type)
Measurement: Ki = 59100 nM (pChEMBL 4.230000019073486)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): OC(CCCN1CCN(c2nccc3sccc23)CC1)c1ccc(F)cc1
InChIKey: YZSXHWKLZRAMBW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind at Dopamine receptor D2 of rat corpus striatum by displacing [3H]spiperone
Measurement: IC50 = 71.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 385.51, ALogP 4.07, HBA 5, HBD 1, PSA 39.6, QED 0.69
Compound (SMILES): CN1CCC2(CC1)COc1ccc(NC(=O)N3CCC(c4c[nH]c5ccc(F)cc45)CC3)cc12
InChIKey: HIBNGDNAJQHLGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity towards 5-hydroxytryptamine 1D receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 462.57, ALogP 5.07, HBA 3, HBD 2, PSA 60.6, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: YDBCEBYHYKAFRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5-hydroxytryptamine 1A receptor subtype
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 497.6, ALogP 5.03, HBA 7, HBD 1, PSA 83.73, QED 0.4
Compound (SMILES): COc1ccc2[nH]ncc2c1
InChIKey: GZWWDKIVVTXLFL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In vitro inhibitory concentration against rat cerebellar neuronal nitric oxide synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 148.16, ALogP 1.57, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): C=CC[N+]12CCC(CC1)[C@H](NCc1ccccc1OC)[C@@H]2C(c1ccccc1)c1ccccc1.[Br-]
InChIKey: SWRLFUZLPWMRNS-ZYJCGITOSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was tested in vitro for its Tachykinin receptor 1 affinity by the displacement of [125I]Bolton-Hunter substance p from human IM-9 cells
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 453.65, ALogP 5.78, HBA 2, HBD 1, PSA 21.26, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: PXAANFHGWQBXQR-ZSBWQBSESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: 50% displacement of specifically bound [3H]NPY2 from rat brain membranes.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1109.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC
InChIKey: QFCUFWRPZFRMJV-ITLLAWQSSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: 50% displacement of specifically bound [3H]NPY2 from rat brain membranes.
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 4300.81
Compound (SMILES): CCN(CC#Cc1cccc(N=[N+]=[N-])c1)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1
InChIKey: YTKKQQQKACPGQY-UHFFFAOYSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibition of pig liver microsomal squalene epoxidase (SE) by measuring the extend of cholesterol radiolabeling after incubation with [14C]mevalonate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 484.65, ALogP 7.87, HBA 5, HBD 0, PSA 61.23, QED 0.1
Compound (SMILES): CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIKey: KNHUKKLJHYUCFP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity for murine PPAR alpha receptor in transcriptional activation assay
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 242.7, ALogP 3.06, HBA 3, HBD 0, PSA 35.53, QED 0.76
Compound (SMILES): CC1(c2ccccc2)OC(C(=O)O)=CC1=O
InChIKey: DFDGRKNOFOJBAJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a assessed as inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 218.21, ALogP 1.47, HBA 3, HBD 1, PSA 63.6, QED 0.82
Compound (SMILES): O=c1cc[nH]c(=O)[nH]1
InChIKey: ISAKRJDGNUQOIC-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) assessed as inhibition constant by FRET assay
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 112.09, ALogP -0.94, HBA 2, HBD 2, PSA 65.72, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](/C=C(\Cl)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C)C(C)C
InChIKey: UYSKZGKEXXMLOG-BUZWNAHUSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Partial agonist activity at human PTH receptor expressed in OK-1 cells assessed as increase in cAMP production
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 4288.47
Compound (SMILES): Oc1ccc2nc(-c3ccccc3)cc(O)c2c1
InChIKey: FLDBRFCAUNFZEQ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 237.26, ALogP 3.31, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): COc1cccc2c(O)cc(-c3ccccc3)nc12
InChIKey: ITBOMYQKVMBJAP-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 251.29, ALogP 3.62, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): Oc1cc(-c2ccccc2)nc2c(F)cccc12
InChIKey: XAKOEESVQXECHQ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 239.25, ALogP 3.75, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: ZSPXOUGXONWRQC-IRZQOOFESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: 50% displacement of specifically bound [3H]NPY2 from rat brain membranes.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1338.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: QQJNMKHCKVPKRL-OQPBHKKJSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: 50% displacement of specifically bound [3H]NPY2 from rat brain membranes.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1679.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: ZRKBESXKDPPUOL-LJLLXVPASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: 50% displacement of specifically bound [3H]NPY2 from rat brain membranes.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1522.82
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(C)C
InChIKey: FCHAVFLICKAOOF-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 331.54, ALogP 6.22, HBA 1, HBD 0, PSA 20.31, QED 0.27
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChIKey: YZXBAPSDXZZRGB-DOFZRALJSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity against Adipocyte lipid binding protein
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 304.47, ALogP 6.22, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): O=C(NN1CC2CCCC2C1)c1cn(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: GEUFMHWPIXFMJY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity towards human Cannabinoid receptor 1
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 475.81, ALogP 5.88, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC1CC1
InChIKey: GLGAUBPACOBAMV-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards rat brain cannabinoid receptor 1 in the presence of PMSF upon incubation for 15 min at 4 degree C in pH 7.4 using [3H]CP-55940
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 343.56, ALogP 6.41, HBA 1, HBD 1, PSA 29.1, QED 0.27
Compound (SMILES): COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccc(C(N)=O)cc34)CC2)cc1N1CCN(C)CC1
InChIKey: BWSZPXLKWNGQFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity towards 5-hydroxytryptamine 1D receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 490.61, ALogP 3.44, HBA 5, HBD 3, PSA 106.93, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)NCCc2c[nH]c3ccc(O)cc23)cc1N1CCN(C)CC1
InChIKey: FHMGXDNSPPUJTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity towards 5-hydroxytryptamine 1D receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.52, ALogP 3, HBA 5, HBD 4, PSA 92.86, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(O)cc1
InChIKey: RZVAJINKPMORJF-UHFFFAOYSA-N
Target: Myoglobin (SINGLE PROTEIN), Homo sapiens
UniProt: P02144
Assay: Inhibition of myoglobin (unknown origin)-mediated arachidonic acid oxidation using [14C]AA as substrate after 3 hrs by GC/NICI/MS analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 151.16, ALogP 1.35, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): O=C(NN1CCCCC1)c1cn(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: CPZFFCWPBSKKAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity towards human Cannabinoid receptor 1
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 449.77, ALogP 5.63, HBA 4, HBD 1, PSA 50.16, QED 0.56
Compound (SMILES): O=C(NN1CC2CCCC2C1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)n1
InChIKey: IQBDRJGQTWPMPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity towards human Cannabinoid receptor 1
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 476.8, ALogP 5.27, HBA 5, HBD 1, PSA 63.05, QED 0.56
Compound (SMILES): COc1cc(Cl)ccc1-c1nc(C(=O)NN2CC3CCCC3C2)nn1-c1ccc(Cl)cc1Cl
InChIKey: LLYOYAXAZDHDBE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity towards human Cannabinoid receptor 1
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 506.82, ALogP 5.28, HBA 6, HBD 1, PSA 72.28, QED 0.51
Compound (SMILES): c1ccc2c(C3CCNCC3)c[nH]c2c1
InChIKey: KAIRZPVWWIMPFT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to N-terminal FLAG-tagged C-terminal His-10-tagged human beta2 adrenoceptor expressed in insect Sf9 cells by surface plasmon resonance analysis
Measurement: Kd = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 200.29, ALogP 2.63, HBA 1, HBD 2, PSA 27.82, QED 0.73
Compound (SMILES): O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ZPAKPRAICRBAOD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme-immuno assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 254.28, ALogP 3.4, HBA 2, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc(O)cc1
InChIKey: NUVBSKCKDOMJSU-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 166.18, ALogP 1.57, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COc1ccc2c(O)cc(-c3ccccc3)nc2c1
InChIKey: JZVUAOCDNFNSGQ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 251.28, ALogP 3.62, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): Cc1c(C(=O)Nc2ccncc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PVMDOMHQDHYEFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity towards human Cannabinoid receptor 1
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 457.75, ALogP 6.46, HBA 4, HBD 1, PSA 59.81, QED 0.38
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(C)C
InChIKey: NARAPOUIUKBGJL-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 345.57, ALogP 6.66, HBA 1, HBD 1, PSA 29.1, QED 0.26
Compound (SMILES): COc1cc(Cl)ccc1-c1nc(C(=O)NC(C)C)nn1-c1ccc(Cl)cc1Cl
InChIKey: TVSIWFHSJOJFON-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity towards human Cannabinoid receptor 1
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 439.73, ALogP 5.04, HBA 5, HBD 1, PSA 69.04, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)N2CCC(CCc3c[nH]c4ccccc34)CC2)cc1N1CCN(C)CC1
InChIKey: MLYDWVQYHWPBIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity towards 5-hydroxytryptamine 1D receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.64, ALogP 4.81, HBA 4, HBD 2, PSA 63.84, QED 0.54
Compound (SMILES): Cc1c(C(=O)NCCO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ALGPHUCTXNRLQM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]CP-55940 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 424.72, ALogP 4.53, HBA 4, HBD 2, PSA 67.15, QED 0.63
Compound (SMILES): CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1
InChIKey: HJUFTIJOISQSKQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.34, ALogP 3.6, HBA 4, HBD 1, PSA 56.79, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cc1N1CCN(C)CC1
InChIKey: RATYOZVXDGPQTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity towards 5-hydroxytryptamine 1D receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 447.58, ALogP 4.34, HBA 4, HBD 2, PSA 63.84, QED 0.62
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Inhibition of [3H]cyclohexyladenosine binding to guinea pig forebrain membranes Adenosine A1 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 194.19, ALogP -1.03, HBA 6, HBD 0, PSA 61.82, QED 0.54
Compound (SMILES): Oc1cc(-c2ccccc2)nc2ccccc12
InChIKey: JGABMVVOXLQCKZ-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization (ITP)
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 221.26, ALogP 3.61, HBA 2, HBD 1, PSA 33.12, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)N2CCC(c3c[nH]c4cccc(F)c34)CC2)cc1N1CCN(C)CC1
InChIKey: GFTOBRDTIUVBRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity towards 5-hydroxytryptamine 1D receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 465.57, ALogP 4.48, HBA 4, HBD 2, PSA 63.84, QED 0.6
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(C#N)cc2)c1
InChIKey: LIDUGWDLSDKCLM-CSKARUKUSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibitory activity against pig liver microsomal squalene epoxidase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444.7
Compound (SMILES): Oc1cc(-c2ccccc2)nc2ccc(F)cc12
InChIKey: YKZPWHOKZPODTO-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 239.25, ALogP 3.75, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): O=C1COCC(=O)N1CCCCN1CCN(c2nccc3occc23)CC1
InChIKey: QBICJHHCQYFVMI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind at Dopamine receptor D2 of rat corpus striatum by displacing [3H]spiperone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.43, ALogP 1.12, HBA 7, HBD 0, PSA 79.12, QED 0.56
Compound (SMILES): CCOc1ccc(NC(C)=O)cc1
InChIKey: CPJSUEIXXCENMM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes incubated for 15 to 40 mins in presence of NADPH
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 179.22, ALogP 2.04, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: RGCVKNLCSQQDEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 403.98, ALogP 3.94, HBA 5, HBD 1, PSA 29.95, QED 0.79
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
InChIKey: ADIMAYPTOBDMTL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.72, ALogP 2.45, HBA 3, HBD 2, PSA 61.69, QED 0.85
Compound (SMILES): CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: XMTQQYYKAHVGBJ-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II mediated electron transport in Spinacia oleracea (spinach) thylakoids assessed as reduction of 2,6-dichloropheno indophenol dye
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 233.1, ALogP 3.09, HBA 1, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1
InChIKey: MLKXDPUZXIRXEP-MFOYZWKCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 356.42, ALogP 4.37, HBA 2, HBD 1, PSA 60.36, QED 0.83
Compound (SMILES): c1ccoc1
InChIKey: YLQBMQCUIZJEEH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 68.08, ALogP 1.28, HBA 1, HBD 0, PSA 13.14, QED 0.45
Compound (SMILES): COc1ccccc1CN[C@H]1C2CC[N+](C)(CC2)[C@H]1C(c1ccccc1)c1ccccc1.[I-]
InChIKey: OYCLDODSLABJPF-FTQZKJBXSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was tested in vitro for its Tachykinin receptor 1 affinity by the displacement of [125I]Bolton-Hunter substance p from human IM-9 cells
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 427.61, ALogP 5.22, HBA 2, HBD 1, PSA 21.26, QED 0.52
Compound (SMILES): O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl
InChIKey: IDKAXRLETRCXKS-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.14, ALogP 4.41, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CCOc1cccc2c[nH]nc12
InChIKey: GUSXMZNUUMAUBQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In vitro inhibitory concentration against rat cerebellar neuronal nitric oxide synthase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 162.19, ALogP 1.96, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: FLNYLINBEZROPL-NSOVKSMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested against cloned human NK1 receptor by displacement of 125 I -labeled substance P expressed in CHO cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 412.58, ALogP 5.08, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
InChIKey: YVGGHNCTFXOJCH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 354.49, ALogP 6.5, HBA 0, HBD 0, PSA 0, QED 0.54
Compound (SMILES): CCN(CC#Cc1ccccc1)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1
InChIKey: GZVZWBOHPHLQFU-UHFFFAOYSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibition of pig liver microsomal squalene epoxidase (SE) by measuring the extend of cholesterol radiolabeling after incubation with [14C]mevalonate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.64, ALogP 6.93, HBA 4, HBD 0, PSA 12.47, QED 0.27
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(N=[N+]=[N-])cc2)c1
InChIKey: LBHUXDQJLGYWNM-CSKARUKUSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibition of pig liver microsomal squalene epoxidase (SE) by measuring the extend of cholesterol radiolabeling after incubation with [14C]mevalonate
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 460.7
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(CC)CC
InChIKey: FJSSHRJDGBNCDH-AILJCPQKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 359.6, ALogP 7, HBA 1, HBD 0, PSA 20.31, QED 0.21
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC
InChIKey: DCUXLBLUWUQKFU-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 331.54, ALogP 6.27, HBA 1, HBD 1, PSA 29.1, QED 0.28
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc5c(c4)C4(CCN(C)CC4)CO5)cc3)c(C)c2)no1
InChIKey: XNFJKHWCJLRFLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 494.6, ALogP 5.63, HBA 6, HBD 1, PSA 80.49, QED 0.4
Compound (SMILES): COc1cccc2c[nH]nc12
InChIKey: QCBANHQTMCETBI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In vitro inhibitory concentration against rat cerebellar neuronal nitric oxide synthase
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 148.16, ALogP 1.57, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): COc1cccc2[nH]ncc12
InChIKey: RHXWAMSYANZWMS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In vitro inhibitory concentration against rat cerebellar neuronal nitric oxide synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 148.16, ALogP 1.57, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): CC12CCC(CC1=O)C2(C)C
InChIKey: DSSYKIVIOFKYAU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 152.24, ALogP 2.4, HBA 1, HBD 0, PSA 17.07, QED 0.52
Compound (SMILES): CCNc1nc(Cl)nc(NC(C)C)n1
InChIKey: MXWJVTOOROXGIU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 215.69, ALogP 1.78, HBA 5, HBD 2, PSA 62.73, QED 0.8
Compound (SMILES): c1ccc2[nH]ccc2c1
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
Target: Phenol oxidase (SINGLE PROTEIN), Plutella xylostella
UniProt: B5U2Z5
Assay: Inhibition of phenoloxidase activity in hemolymph of Spodoptera exigua fifth-instar larvae using DOPA substrate
Measurement: IC50 = 78320 nM (pChEMBL 4.110000133514404)
Descriptors: MW 117.15, ALogP 2.17, HBA 0, HBD 1, PSA 15.79, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: MDNXHKDQMWYXEO-LNQCTZEBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: 50% displacement of specifically bound [3H]NPY2 from rat brain membranes.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1369.64
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC
InChIKey: XLONJGQDWUWWLC-ZXCMXKESSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: 50% displacement of specifically bound [3H]NPY2 from rat brain membranes.
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1206.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC
InChIKey: HWKQHYIJZLPGRU-MQLZAKMNSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: 50% displacement of specifically bound [3H]NPY2 from rat brain membranes.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1369.64
Compound (SMILES): CN1CCC2(CC1)COc1ccc(NC(=O)NCCN3CCC(c4c[nH]c5cc(F)ccc45)CC3)cc12
InChIKey: HCDXKCGDMXPSKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity towards 5-hydroxytryptamine 1D receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 505.64, ALogP 4.66, HBA 4, HBD 3, PSA 72.63, QED 0.47
Compound (SMILES): C[C@H](CS)C(=O)N1C[C@@H](Oc2ccc3ccccc3c2)C[C@H]1C(=O)O
InChIKey: YBTXLWARFFHING-DQYPLSBCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against angiotensin I converting enzyme of rats.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 359.45, ALogP 2.84, HBA 4, HBD 2, PSA 66.84, QED 0.81
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3)nc1)CC2
InChIKey: GYCWCSSBHBSLLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinities towards human cloned 5-hydroxytryptamine 2B receptor in HEK293 cells using [3H]5-HT as radioligand.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.39, ALogP 4.89, HBA 5, HBD 1, PSA 76.58, QED 0.64
Compound (SMILES): CCCCCCCN(Cc1ccc(CC(C)(C)C)cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: QKJLDOBXDUVGEE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity towards ACAT by the displacement of [1-14C]oleolyl-CoA from the small intestine of cholesterol-fed rabbits
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 430.58, ALogP 7.56, HBA 1, HBD 1, PSA 32.34, QED 0.39